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重构6

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This commit is contained in:
Asfmq 2026-03-23 15:45:52 +08:00
parent 5078d6120e
commit 8de90f4ab3
57 changed files with 18250 additions and 149 deletions
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105
.claude/settings.json
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@ -1,94 +1,23 @@
{
"bypassPermissions": true,
"permissions": {
"allow": [
"Bash(make)",
"Bash(make stats:*)",
"Bash(nm synspec_direct.exe)",
"Bash(nm extracted/synspec_extracted)",
"Bash(ls /home/fmq/program/tlusty/tl208-s54/rust/tlusty/*.FOR)",
"Bash(cp tlusty/*.FOR tlusty/extracted/)",
"Bash(ls -la tlusty/extracted/*.FOR)",
"Bash(ls tlusty/extracted/*.f)",
"Read(//home/fmq/program/tlusty/tl208-s54/rust/**)",
"Bash(for f:*)",
"Bash(do echo:*)",
"Read(//home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/**)",
"Bash(done)",
"Bash(find tlusty:*)",
"Bash(ls -la tlusty/*.FOR)",
"Bash(ls -la /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.FOR)",
"Bash(grep -l \"COMMON\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.FOR)",
"Bash(ls -1 /home/fmq/program/tlusty/tl208-s54/rust/src/math/*.rs)",
"Bash(ls -la /home/fmq/program/tlusty/tl208-s54/rust/src/math/*.rs)",
"Bash(ls /home/fmq/program/tlusty/tl208-s54/rust/src/math/*.rs)",
"Bash(xargs -n1 basename)",
"Bash(sed 's/.rs$//')",
"Bash(cargo build:*)",
"Read(//home/fmq/program/tlusty/tl208-s54/**)",
"Bash(cargo check:*)",
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"Bash(find /home/fmq/program/tlusty/tl208-s54 -name vern*.f)",
"Bash(ls -la /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/gfree*.f)",
"Bash(grep -l SGMSUM /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(ls -la /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/ckoest*.f)",
"Bash(grep -r \"AMUC\\\\|WTMUC\\\\|CALPH\\\\|CBETA\\\\|CGAMM\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/*.FOR)",
"Bash(grep -l \"AMUC\\\\|WTMUC\\\\|CALPH\\\\|CBETA\\\\|CGAMM\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(grep -n \"ANGLES\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/*.FOR)",
"Bash(grep -rn \"AMUC\\\\|CALPH\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(grep -n \"COMPT\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/*.FOR)",
"Bash(ls /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(grep -l INCLUDE.*FOR /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(ls /home/fmq/program/tlusty/tl208-s54/synspec/extracted/*.f)",
"Bash(ls src/math/*.rs)",
"Bash(xargs -I {} basename {} .rs)",
"Read(//home/fmq/program/tlusty/**)",
"Bash(grep -n PTOTAL /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(grep -A 10 \"COMMON/PRESSR\" /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(grep -n \"DWC1\\\\|DWC2\\\\|Z3\\\\|ELEC23\\\\|ACOR\" /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(grep -n \"bergfc\\\\|BERGFC\" /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(find /home/fmq/program/tlusty/tl208-s54 -name dwnfr1* -type f)",
"Bash(grep -rn berfc /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR /home/fmq/program/tlusty/tl208-s54/tlusty/*.for)",
"Bash(grep -rn berfc /home/fmq/program/tlusty/tl208-s54/ --include=*.f --include=*.FOR)",
"Bash(grep -rn berfcs*= /home/fmq/program/tlusty/tl208-s54/tlusty/*.f /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(grep -rn \"bergfc\\\\|berfc\" /home/fmq/program/tlusty/tl208-s54/tlusty/ --include=*.f)",
"Bash(grep -rn bergfc /home/fmq/program/tlusty/tl208-s54/tlusty/ --include=*.FOR)",
"Bash(sort -t: -k2 -n)",
"Bash(git status:*)",
"Bash(grep -n \"PRFHYD\\\\|XNELEM\\\\|XTLEM\\\\|NTH\\\\|NEH\\\\|WLH\" /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(grep -rn \"parameter.*MLINH\\\\|parameter.*MHWL\\\\|parameter.*MHT\\\\|parameter.*MHE\" /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(grep -rn \"MLINH\\\\|MHWL\\\\|MHT\\\\|MHE\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(grep -l \"starka\\\\|STARKA\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(grep -n \"VTURBS\\\\|XK0\\\\|NWLHYD\\\\|ELEC\\\\|TEMP\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/*.FOR)",
"Bash(ls -la sbfhmi*)",
"Bash(ls /home/fmq/program/tlusty/tl208-s54/rust/src/state/*.rs)",
"Bash(grep -l \"state::\" /home/fmq/program/tlusty/tl208-s54/rust/src/math/*.rs)",
"Bash(grep -l \"ALIPAR\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(xargs -I{} basename {} .rs)",
"Bash(sort cut:*)",
"Bash(xargs -I{} basename {} .f)",
"Read(//tmp/**)",
"Bash(grep \",pending$\" fortran_analysis.csv)",
"Bash(grep \",pending$\")",
"Bash(sort -t' ' -k3 -n)",
"Bash(ls /home/fmq/program/tlusty/tl208-s54/rust/../*.f)",
"Bash(ls /home/fmq/program/tlusty/tl208-s54/*.f)",
"Bash(grep -rn \"RAYSC\\\\|RAYTAB\\\\|NUMTEMP\\\\|NUMRHO\\\\|TEMPVEC\\\\|RHOMAT\" /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(grep -n \"STRAUX\\\\|XK0\\\\|XK\\\\|DBETA\\\\|BETAD\\\\|ADH\\\\|DIVH\" /home/fmq/program/tlusty/tl208-s54/rust/src/state/*.rs)",
"Bash(grep -rn \"MLINH\\\\|MHWL\\\\|MHT\\\\|MHE\" /home/fmq/program/tlusty/tl208-s54/tlusty/*.FOR)",
"Bash(grep -l \"^ SUBROUTINE C$\" /home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted/*.f)",
"Bash(grep -n \"^ SUBROUTINE C$\" /home/fmq/program/tlusty/tl208-s54/tlusty/tlusty208.f)",
"Bash(grep -c \"^pub fn\" /home/fmq/program/tlusty/tl208-s54/rust/src/math/*.rs)",
"Bash(sort -t' ' -k2 -n)",
"Read(//home/fmq/program/tlusty/tl208-s54/rust/NR > 1 && $7 == \"\"\"\"\"\"\"\"False\"\"\"\"\"\"\"\" && $9 == \"\"\"\"\"\"\"\"pending\"\"\"\"\"\"\"\" && $5 ~ /^\"\"\"\"\"\"\"\"BASICS\"\"\"\"\"\"\"\"$/**)",
"Read(//home/fmq/program/tlusty/tl208-s54/rust/NR > 1 && $5 ~ /BASICS/ && !/MODELQ|ATOMIC|ALIPAR|ODFPAR|ITERAT|ARRAY1|SURFEX|CMATZD|CUBCON|OPTDPT|FLXAUX|hmolab|grdpra|AUXRTE|rybpgs|imodlc|RYBMTX|VECTORS|NUMBOPAC|TABLOP|RAYTBL|POPULS|abntab|callard|quasun|calphatd|ADCHAR|EXTINT|relcor|imucnn|abntab|hdicof|contab|hdicos|stateq|cdnorm|RTEPRB|rybchn/**)",
"Bash(grep -E \"^[^,]+,\\([^,]+,\\){3}\"\"BASICS\"\"\")",
"Bash(git -C /home/fmq/program/tlusty/tl208-s54/rust status src/math --short)",
"Bash(git -C /home/fmq/program/tlusty/tl208-s54/rust diff src/math/mod.rs)",
"Read(//home/fmq/program/tlusty/tl208-s54/rust/$2 ~ /^\\(COLHE|SIGK|DOPGAM|entene|LEVSET|LINSPL|OPADD0\\)$/**)",
"Bash(grep -E \"^pub fn\" /home/fmq/program/tlusty/tl208-s54/rust/src/math/*.rs)"
"Read",
"Write",
"Edit",
"Bash",
"Git",
"Npm",
"Pip",
"Grep",
"Glob",
"Bash(make test-math:*)",
"Bash(ls -la /home/fmq/program/tlusty/tl208-s54/rust/*)",
"Bash(wc -l /home/fmq/program/tlusty/tl208-s54/rust/*)"
],
"deny": [
"Bash(rm -rf *)",
"Bash(git push --force)",
"Bash(curl *)"
],
"additionalDirectories": [
"/home/fmq/program/tlusty/tl208-s54/rust",

305
.claude/skills/fortran-analyzer/references/fortran_analysis.csv Normal file
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@ -0,0 +1,305 @@
fortran_file,unit_name,unit_type,is_pure,common_deps,call_deps,trans_commons,trans_calls,has_io,rust_module,status
_unnamed_block_data_.f,_UNNAMED_,BLOCK DATA,False,"BASICS|ATOMIC","","ATOMIC|BASICS","",False,,pending
accel2.f,ACCEL2,SUBROUTINE,False,"BASICS|ITERAT|MODELQ","RESOLV","moldat|CONVOUT|COMFH1|SURFEX|eletab|ITERAT|RAYSCT|comgfs|PPAPAR|callardc|quasun|ifpzpa|entrop|MODELQ|ALIPAR|OPTDPT|callardg|POPULS|POPSTR|DEPTDR|pfoptb|adchar|grdpra|rybpgs|adiaba|ADCHAR|derdif|ATOMIC|COOLCO|CC|calphatd|tdflag|THERM|hmolab|TABLTD|imucnn|callarda|EXTINT|ipricr|callardb|auxcbc|ODFPAR|icnrsp|CTIon|eospar|BASICS|intcfg|PRSAUX|irwint|terden|rhoder|PFSTDS|ARRAY1|dsctva|tdedge|CTRTEMP|CUBCON|ioniz2|AUXRTE","GFREE0|CEH12|CONOUT|ODFHST|INTXEN|ENTENE|ALIST2|LEVGRP|ALIFRK|LUCY|H2MINUS|QUASIM|RTEDF2|PFCNO|ACCELP|GFREE1|WN|RECHCK|PROFSP|TRMDRT|RESOLV|DWNFR|IRC|LEVSOL|PARTF|CROSSD|INTLEM|RTEDF1|CHCKSE|RTECOM|GAMSP|RATMAL|CION|RAYLEIGH|MOLEQ|NEWPOP|CONVC1|STARK0|IF|LOCATE|ALISK2|LINPRO|CIA_H2H2|QUIT|CHEAVJ|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|INILAM|CHEAV|SFFHMI|EXPINX|COLLHE|TEMCOR|PZEVLD|YINT|RTEFE2|TRIDAG|BUTLER|ROSSTD|ALLARD|PFNI|PRINC|CIA_H2H|ODFMER|PFFE|RHOEOS|MATINV|RATSP1|VISINI|EXPO|STARKA|INTHYD|OPADD|PRSENT|ODFHYD|ELDENC|OPAINI|MEANOPT|CIA_HHE|SGMER1|ALIFR3|RTEINT|LAGRAN|LINEQS|RATMAT|PZERT|TRMDER|DOPGAM|PGSET|RTECMC|CONREF|STEQEQ|CIA_H2HE|ANGSET|TIMING|SZIRC|RATES1|DWNFR0|PRD|RYBHEQ|OPACF0|RAYSET|INDEXX|DMEVAL|OPACFD|OPACFL|RTEFR1|MEANOP|LINSEL|OPACT1|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|EINT|MPARTF|STATE|COLIS|OPFRAC|TAUFR1|PFSPEC|OSCCOR|DWNFR1|SGMER0|UBETA|HESOL6|PZEVAL|ALLARDT|COLHE|DIETOT|ELCOR|LYMLIN|ALIST1|COOLRT|GAULEG|OPACF1|ALIFR1|FFCROS|YLINTP|PFHEAV|SABOLF|OPCTAB|CONVEC|OUTPRI|RTECF1|ELDENS|GFREED|REFLEV|RADPRE|TDPINI|OPACFA|CONCOR|DIELRC|HCTION|PRNT|OPACTD|CSPEC|WNSTOR|COMSET|COLH|GAMI|RTECMU|OUTPUT",True,,pending
accelp.f,ACCELP,SUBROUTINE,False,"BASICS|MODELQ|ITERAT|POPULS","","POPULS|MODELQ|ITERAT|BASICS","",True,src/math/accelp.rs,done
alifr1.f,ALIFR1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","ALIFR3","ATOMIC|MODELQ|BASICS|ALIPAR","ALIFR3",False,src/math/alifr1.rs,done
alifr3.f,ALIFR3,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","","MODELQ|ALIPAR|ATOMIC|BASICS","",False,src/math/alifr3.rs,done
alifr6.f,ALIFR6,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","","MODELQ|ALIPAR|ATOMIC|BASICS","",False,src/math/alifr6.rs,done
alifrk.f,ALIFRK,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","","MODELQ|ALIPAR|ATOMIC|BASICS","",False,src/math/alifrk.rs,done
alisk1.f,ALISK1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","CROSS|OPACF1|ROSSTD|ALIFRK|RTEFR1","calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|ARRAY1|AUXRTE","GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|ALIFRK|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",True,,pending
alisk2.f,ALISK2,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","CROSS|OPACF1|ROSSTD|ALIFRK|RTEFR1","calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|ARRAY1|AUXRTE","GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|ALIFRK|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",True,,pending
alist1.f,ALIST1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT","CROSS|ALIFR1|ROSSTD|OPACFD|RTEFR1","calphatd|ATOMIC|SURFEX|hmolab|ITERAT|callarda|RAYSCT|comgfs|EXTINT|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|ALIPAR|rhoder|OPTDPT|callardg|ARRAY1|dsctva|AUXRTE","DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|ALIFR1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPACFD|OPCTAB|LOCATE|STARK0|RTEFR1|CROSS|CROSSD|RTEDF1|RTECF1|IF|GFREED|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|OPACTD|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|ALIFR3|GAMI|CIA_H2H2",True,,pending
alist2.f,ALIST2,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","RTEFR1|CROSS|ALIFR1|ROSSTD|OPACFD|QUIT","calphatd|ATOMIC|SURFEX|hmolab|ITERAT|callarda|RAYSCT|comgfs|EXTINT|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|ALIPAR|rhoder|OPTDPT|callardg|ARRAY1|dsctva|AUXRTE","DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|RTEFE2|LYMLIN|H2MINUS|RTEDF2|ALIFR1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPACFD|OPCTAB|LOCATE|STARK0|RTEFR1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|GFREED|IF|MATINV|DIVSTR|GAMSP|STARKA|OPACTD|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|ALIFR3|GAMI|QUIT|CIA_H2H2",True,,pending
allard.f,ALLARD,SUBROUTINE,False,"BASICS|quasun|calphatd|callarda|callardg|callardb|callardc","ALLARDT","quasun|calphatd|BASICS|callarda|callardg|callardb|callardc","ALLARDT",True,,pending
allardt.f,ALLARDT,SUBROUTINE,False,"BASICS|calphatd","","calphatd|BASICS","",False,src/math/allardt.rs,done
angset.f,ANGSET,SUBROUTINE,True,"BASICS","GAULEG","BASICS","GAULEG",False,src/math/angset.rs,done
betah.f,BETAH,FUNCTION,True,"","ERFCX","","ERFCX",False,src/math/betah.rs,done
bhe.f,BHE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","","ARRAY1|ATOMIC|MODELQ|ALIPAR|BASICS","",False,src/math/bhe.rs,done
bhed.f,BHED,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|SURFEX|CMATZD","","ARRAY1|ATOMIC|MODELQ|SURFEX|ALIPAR|CMATZD|BASICS","",False,src/math/bhe.rs,done
bhez.f,BHEZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|SURFEX","","ARRAY1|ATOMIC|MODELQ|SURFEX|ALIPAR|BASICS","",False,src/math/bhe.rs,done
bkhsgo.f,BKHSGO,SUBROUTINE,True,"","","","",False,src/math/bkhsgo.rs,done
bpop.f,BPOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR|ITERAT","BPOPT|RATMAT|BPOPF|MATINV|BPOPC|LEVGRP|BPOPE|LEVSOL","moldat|ADCHAR|ATOMIC|ITERAT|ODFPAR|CTIon|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|ARRAY1|CTRTEMP|pfoptb","BPOPT|CHEAVJ|CEH12|LINEQS|RATMAT|BPOPC|COLHE|LEVGRP|CHEAV|EXPINX|COLLHE|SZIRC|PFCNO|YLINTP|BPOPF|PFHEAV|BUTLER|PFNI|IRC|LEVSOL|PFFE|CROSS|PARTF|REFLEV|MATINV|EXPO|EINT|HCTION|BPOPE|COLIS|MPARTF|STATE|CSPEC|CION|OPFRAC|PFSPEC|SGMER1|DWNFR1|COLH|QUIT",False,,pending
bpopc.f,BPOPC,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR|ADCHAR","STATE","moldat|ADCHAR|ATOMIC|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|ARRAY1|ODFPAR|pfoptb","PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF|STATE",False,,pending
bpope.f,BPOPE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT|ARRAY1","DWNFR1|CROSS|SGMER1","ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|ODFPAR","DWNFR1|CROSS|SGMER1",False,src/math/bpope.rs,done
bpopf.f,BPOPF,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR","","ARRAY1|ATOMIC|MODELQ|ALIPAR|ODFPAR|BASICS","",False,src/math/bpopf.rs,done
bpopt.f,BPOPT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR","COLIS","CTIon|ATOMIC|MODELQ|BASICS|ALIPAR|ARRAY1|CTRTEMP|ODFPAR","CHEAVJ|CEH12|EXPO|COLHE|CHEAV|EINT|HCTION|EXPINX|COLIS|COLLHE|SZIRC|CSPEC|CION|YLINTP|BUTLER|IRC|COLH|QUIT",False,,pending
bre.f,BRE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","COMPT0","ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|auxcbc","COMPT0",False,src/math/bre.rs,done
brez.f,BREZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","COMPT0","ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|auxcbc","COMPT0",False,src/math/brez.rs,done
brte.f,BRTE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1","COMPT0","ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|auxcbc","COMPT0",False,src/math/brte.rs,done
brtez.f,BRTEZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1","COMPT0","ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|auxcbc","COMPT0",False,src/math/brtez.rs,done
butler.f,BUTLER,SUBROUTINE,True,"","","","",False,src/math/butler.rs,done
carbon.f,CARBON,SUBROUTINE,True,"","","","",False,src/math/carbon.rs,done
ceh12.f,CEH12,FUNCTION,True,"","","","",False,src/math/ceh12.rs,done
change.f,CHANGE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","READBF|STEQEQ","moldat|ATOMIC|COMFH1|hmolab|ITERAT|PPAPAR|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar","PFFE|LINEQS|RATMAT|PARTF|RUSSEL|REFLEV|STEQEQ|MPARTF|READBF|PFCNO|OPFRAC|PFHEAV|MOLEQ|PFSPEC|SABOLF|PFNI|LEVSOL",True,,pending
chckse.f,CHCKSE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","SABOLF","moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb","PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|SABOLF|PFNI|MPARTF",True,,pending
chctab.f,CHCTAB,SUBROUTINE,False,"BASICS|MODELQ|abntab","","MODELQ|abntab|BASICS","",True,src/math/chctab.rs,done
cheav.f,CHEAV,FUNCTION,False,"BASICS|ATOMIC","CHEAVJ|QUIT","ATOMIC|BASICS","CHEAVJ|QUIT",True,src/math/cheav.rs,done
cheavj.f,CHEAVJ,FUNCTION,False,"BASICS|ATOMIC","QUIT","ATOMIC|BASICS","QUIT",True,src/math/cheavj.rs,done
cia_h2h.f,CIA_H2H,SUBROUTINE,False,"","LOCATE|IF","","IF|LOCATE",True,,pending
cia_h2h2.f,CIA_H2H2,SUBROUTINE,False,"","LOCATE|IF","","IF|LOCATE",True,,pending
cia_h2he.f,CIA_H2HE,SUBROUTINE,False,"","LOCATE|IF","","IF|LOCATE",True,,pending
cia_hhe.f,CIA_HHE,SUBROUTINE,False,"","LOCATE|IF","","IF|LOCATE",True,,pending
cion.f,CION,FUNCTION,True,"","","","",False,src/math/cion.rs,done
ckoest.f,CKOEST,FUNCTION,True,"BASICS","","BASICS","",False,src/math/ckoest.rs,done
colh.f,COLH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","BUTLER|IRC|CSPEC|CEH12","ATOMIC|MODELQ|BASICS","SZIRC|CSPEC|CEH12|BUTLER|EXPO|EINT|EXPINX|IRC|QUIT",False,src/math/colh.rs,done
colhe.f,COLHE,SUBROUTINE,False,"BASICS|ATOMIC","CSPEC|COLLHE|CHEAV|IRC","ATOMIC|BASICS","SZIRC|CSPEC|CHEAVJ|EXPO|CHEAV|EINT|EXPINX|IRC|COLLHE|QUIT",False,src/math/colhe.rs,done
colis.f,COLIS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|CTRTEMP","CSPEC|CION|YLINTP|COLHE|HCTION|IRC|COLH","CTIon|ATOMIC|MODELQ|BASICS|CTRTEMP|ODFPAR","CHEAVJ|CEH12|EXPO|COLHE|CHEAV|EINT|HCTION|EXPINX|COLLHE|SZIRC|CSPEC|CION|YLINTP|BUTLER|IRC|COLH|QUIT",False,,pending
collhe.f,COLLHE,SUBROUTINE,True,"","","","",False,src/math/collhe.rs,done
column.f,COLUMN,SUBROUTINE,False,"BASICS|MODELQ|relcor","","relcor|MODELQ|BASICS","",True,src/math/column.rs,done
compt0.f,COMPT0,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|auxcbc","","auxcbc|MODELQ|ALIPAR|ITERAT|BASICS","",False,src/math/compt0.rs,done
comset.f,COMSET,SUBROUTINE,False,"BASICS|MODELQ|comgfs|auxcbc","ANGSET","comgfs|MODELQ|auxcbc|BASICS","GAULEG|ANGSET",False,src/math/comset.rs,done
concor.f,CONCOR,SUBROUTINE,False,"BASICS|MODELQ","CONOUT|TEMCOR","moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2","GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|LOCATE|IF|STARK0|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|TEMCOR|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
conout.f,CONOUT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|CUBCON","CONVEC|MEANOP|MEANOPT|OPACF0","moldat|CONVOUT|COMFH1|RAYSCT|quasun|entrop|MODELQ|ALIPAR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|tdedge|CUBCON|ioniz2","GFREE0|LAGRAN|LINEQS|TRMDER|DOPGAM|INTXEN|ENTENE|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|RHOEOS|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
conref.f,CONREF,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|CUBCON|imucnn","CONVEC|CONOUT|CONVC1|ELDENS|TDPINI|WNSTOR|STEQEQ","moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|imucnn|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2","GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|CONVC1|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|TDPINI|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
contmd.f,CONTMD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|CUBCON|PRSAUX","CONVEC|MEANOP|CONOUT|HESOL6|WNSTOR|STEQEQ|CUBIC|OPACF0","moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|PRSAUX|irwint|terden|PFSTDS|tdedge|CUBCON|ioniz2","GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|HESOL6|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|MATINV|STARKA|CUBIC|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
contmp.f,CONTMP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|CUBCON|ichndm","CONVEC|MEANOP|CONOUT|ELDENS|RHOEOS|MEANOPT|WNSTOR|STEQEQ|CUBIC|OPACF0","moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ichndm|tdedge|CUBCON|ioniz2","GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|CUBIC|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
convc1.f,CONVC1,SUBROUTINE,False,"BASICS|CUBCON","TRMDRT|TRMDER","adiaba|moldat|CC|CONVOUT|derdif|ATOMIC|COMFH1|tdflag|THERM|hmolab|TABLTD|entrop|eospar|BASICS|MODELQ|irwint|terden|PFSTDS|tdedge|CUBCON|ioniz2|pfoptb|adchar","PFFE|SETTRM|LINEQS|TRMDER|PARTF|ELDENS|RUSSEL|RHOEOS|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|PFNI",False,,pending
convec.f,CONVEC,SUBROUTINE,False,"BASICS|CUBCON","TRMDRT|TRMDER","adiaba|moldat|CC|CONVOUT|derdif|ATOMIC|COMFH1|tdflag|THERM|hmolab|TABLTD|entrop|eospar|BASICS|MODELQ|irwint|terden|PFSTDS|tdedge|CUBCON|ioniz2|pfoptb|adchar","PFFE|SETTRM|LINEQS|TRMDER|PARTF|ELDENS|RUSSEL|RHOEOS|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|PFNI",False,,pending
coolrt.f,COOLRT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|COOLCO","OPACFA|RTEFR1","COOLCO|ATOMIC|SURFEX|ITERAT|comgfs|EXTINT|auxcbc|ODFPAR|eospar|MODELQ|BASICS|ALIPAR|OPTDPT|ARRAY1|AUXRTE","CIA_H2H|CROSS|CROSSD|RTEDF1|RTECF1|DOPGAM|RTECF0|MINV3|RTESOL|OPACFA|MATINV|GAMSP|SFFHMI|CIA_H2HE|H2MINUS|RTEFE2|RTEDF2|FFCROS|YLINTP|OPADD|CIA_HHE|PRD|SGMER1|DWNFR1|LOCATE|IF|GAMI|RTEFR1|CIA_H2H2",True,,pending
corrwm.f,CORRWM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT","MODELQ|ATOMIC|BASICS","QUIT",True,,pending
cross.f,CROSS,FUNCTION,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",False,src/math/cross.rs,done
crossd.f,CROSSD,FUNCTION,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",False,src/math/cross.rs,done
cspec.f,CSPEC,SUBROUTINE,False,"BASICS|ATOMIC","QUIT","ATOMIC|BASICS","QUIT",False,src/math/cspec.rs,done
ctdata.f,CTDATA,BLOCK DATA,False,"CTIon|CTRecomb","","CTIon|CTRecomb","",False,src/math/ctdata.rs,done
cubic.f,CUBIC,SUBROUTINE,False,"BASICS|CUBCON","","CUBCON|BASICS","",False,src/math/cubic.rs,done
dielrc.f,DIELRC,SUBROUTINE,True,"","","","",False,src/math/dielrc.rs,done
dietot.f,DIETOT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","DIELRC","MODELQ|ATOMIC|BASICS","DIELRC",True,,pending
divstr.f,DIVSTR,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/divstr.rs,done
dmder.f,DMDER,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|DEPTDR","","MODELQ|DEPTDR|ATOMIC|BASICS","",False,src/math/dmder.rs,done
dmeval.f,DMEVAL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ARRAY1","","ARRAY1|ATOMIC|MODELQ|ITERAT|BASICS","",True,src/math/dmeval.rs,done
dopgam.f,DOPGAM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","GAMSP","MODELQ|ATOMIC|BASICS","GAMSP",False,src/math/dopgam.rs,done
dwnfr.f,DWNFR,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/dwnfr.rs,done
dwnfr0.f,DWNFR0,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/dwnfr0.rs,done
dwnfr1.f,DWNFR1,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/dwnfr1.rs,done
eint.f,EINT,SUBROUTINE,True,"","EXPINX|EXPO","","EXPINX|EXPO",False,src/math/expint.rs,done
elcor.f,ELCOR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ADCHAR","MOLEQ|STATE|WNSTOR|STEQEQ","moldat|ADCHAR|ATOMIC|COMFH1|hmolab|ITERAT|PPAPAR|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar","PFFE|LINEQS|RATMAT|PARTF|RUSSEL|REFLEV|STEQEQ|MPARTF|STATE|PFCNO|WN|OPFRAC|PFHEAV|MOLEQ|PFSPEC|WNSTOR|SABOLF|PFNI|LEVSOL",True,,pending
eldenc.f,ELDENC,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|eletab|hmolab|eospar","RHONEN|STATE|MOLEQ","moldat|ATOMIC|COMFH1|eletab|hmolab|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar","PFFE|LINEQS|PARTF|RHONEN|ELDENS|RUSSEL|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|PFHEAV|MOLEQ|PFSPEC|PFNI",True,,pending
eldens.f,ELDENS,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|terden|eospar","LINEQS|MOLEQ|ENTENE|MPARTF|STATE","moldat|ATOMIC|COMFH1|hmolab|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar","PFFE|LINEQS|PFCNO|PARTF|OPFRAC|RUSSEL|PFHEAV|MOLEQ|ENTENE|PFSPEC|PFNI|MPARTF|STATE",True,,pending
emat.f,EMAT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","","ARRAY1|ATOMIC|MODELQ|ALIPAR|BASICS","",False,src/math/emat.rs,done
entene.f,ENTENE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","MPARTF","MODELQ|moldat|ATOMIC|BASICS","MPARTF",False,src/math/entene.rs,done
erfcin.f,ERFCIN,FUNCTION,True,"","ERFCX","","ERFCX",False,src/math/erfcx.rs,done
erfcx.f,ERFCX,FUNCTION,True,"","","","",False,src/math/erfcx.rs,done
expint.f,EXPINT,FUNCTION,True,"","","","",False,src/math/expint.rs,done
expinx.f,EXPINX,SUBROUTINE,True,"","","","",False,src/math/expint.rs,done
expo.f,EXPO,FUNCTION,True,"","","","",False,src/math/expo.rs,done
ffcros.f,FFCROS,FUNCTION,True,"","","","",False,src/math/ffcros.rs,done
gami.f,GAMI,FUNCTION,True,"","","","",False,src/math/gami.rs,done
gamsp.f,GAMSP,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/gamsp.rs,done
gauleg.f,GAULEG,SUBROUTINE,True,"","","","",False,src/math/gauleg.rs,done
gaunt.f,GAUNT,FUNCTION,True,"","","","",False,src/math/gaunt.rs,done
getlal.f,GETLAL,SUBROUTINE,False,"BASICS|quasun|calphatd|callarda|callardg|callardb|callardc","","quasun|calphatd|BASICS|callardb|callardc|callarda|callardg","",True,src/math/getlal.rs,done
getwrd.f,GETWRD,SUBROUTINE,True,"","","","",False,src/math/getwrd.rs,done
gfree0.f,GFREE0,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/gfree.rs,done
gfree1.f,GFREE1,FUNCTION,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/gfree.rs,done
gfreed.f,GFREED,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/gfree.rs,done
ghydop.f,GHYDOP,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcfg","","intcfg|ATOMIC|MODELQ|BASICS","",False,src/math/ghydop.rs,done
gntk.f,GNTK,FUNCTION,True,"","","","",False,src/math/gntk.rs,done
gomini.f,GOMINI,SUBROUTINE,False,"BASICS|MODELQ|intcfg","","intcfg|MODELQ|BASICS","",True,src/math/gomini.rs,done
grcor.f,GRCOR,SUBROUTINE,True,"","","","",False,src/math/grcor.rs,done
greyd.f,GREYD,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|ALIPAR","MEANOP|RHONEN|STEQEQ|WNSTOR|OPACF0","moldat|ATOMIC|COMFH1|hmolab|ITERAT|RAYSCT|PPAPAR|ODFPAR|quasun|entrop|eospar|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar","GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|RHONEN|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|CIA_H2H|OPCTAB|PFFE|ELDENS|REFLEV|STARKA|INTHYD|OPADD|WNSTOR|SGMER1|CIA_HHE",True,,pending
gridp.f,GRIDP,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/gridp.rs,done
h2minus.f,H2MINUS,SUBROUTINE,False,"BASICS","LOCATE","BASICS","LOCATE",True,,pending
hction.f,HCTION,FUNCTION,False,"CTIon|CTRTEMP","","CTIon|CTRTEMP","",False,src/math/ctdata.rs,done
hctrecom.f,HCTRECOM,FUNCTION,False,"CTRTEMP|CTRecomb","","CTRTEMP|CTRecomb","",False,src/math/ctdata.rs,done
hedif.f,HEDIF,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|hediff","","hediff|ATOMIC|MODELQ|BASICS","",True,src/math/hedif.rs,done
hephot.f,HEPHOT,FUNCTION,True,"","","","",False,src/math/hephot.rs,done
hesol6.f,HESOL6,SUBROUTINE,False,"BASICS|MODELQ|PRSAUX","MATINV","PRSAUX|MODELQ|BASICS","MATINV",False,src/math/hesol6.rs,done
hesolv.f,HESOLV,SUBROUTINE,False,"BASICS|MODELQ|PRSAUX","MATINV|RHONEN|WNSTOR|STEQEQ","moldat|ATOMIC|COMFH1|hmolab|ITERAT|PPAPAR|entrop|eospar|MODELQ|BASICS|PRSAUX|irwint|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar","PFFE|LINEQS|RATMAT|PARTF|RHONEN|ELDENS|RUSSEL|REFLEV|MATINV|ENTENE|STEQEQ|MPARTF|STATE|PFCNO|WN|OPFRAC|PFHEAV|MOLEQ|PFSPEC|WNSTOR|SABOLF|PFNI|LEVSOL",True,,pending
hidalg.f,HIDALG,FUNCTION,True,"","","","",False,src/math/hidalg.rs,done
ijali2.f,IJALI2,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","QUIT","MODELQ|ODFPAR|ATOMIC|BASICS","QUIT",True,,pending
ijalis.f,IJALIS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",True,,pending
incldy.f,INCLDY,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","RATMAT|WNSTOR|SABOLF|LEVSOL|QUIT","moldat|ATOMIC|MODELQ|BASICS|irwint|ITERAT|PFSTDS|pfoptb","PFFE|LINEQS|PFCNO|RATMAT|PARTF|WN|OPFRAC|REFLEV|PFHEAV|PFSPEC|WNSTOR|SABOLF|PFNI|MPARTF|LEVSOL|QUIT",True,,pending
indexx.f,INDEXX,SUBROUTINE,True,"","","","",False,src/math/indexx.rs,done
inicom.f,INICOM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|comgfs","","MODELQ|comgfs|ATOMIC|BASICS","",False,src/math/inicom.rs,done
inifrc.f,INIFRC,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ijflar","INDEXX","ijflar|ATOMIC|MODELQ|ODFPAR|BASICS","INDEXX",True,,pending
inifrs.f,INIFRS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","QUIT|INDEXX","MODELQ|ODFPAR|ATOMIC|BASICS","QUIT|INDEXX",True,,pending
inifrt.f,INIFRT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ijflar","INDEXX","MODELQ|ijflar|ATOMIC|BASICS","INDEXX",True,,pending
inilam.f,INILAM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR","DIETOT|STEQEQ|ELCOR|OPACF1|RATES1|SABOLF|RYBHEQ|ODFMER|RTEFR1|RTECOM|RHOEOS|TDPINI|VISINI|CONCOR|COLIS|OPAINI|WNSTOR|OSCCOR|COMSET|OUTPUT","moldat|CONVOUT|COMFH1|SURFEX|ITERAT|RAYSCT|comgfs|PPAPAR|callardc|quasun|entrop|MODELQ|ALIPAR|OPTDPT|callardg|POPSTR|pfoptb|adchar|rybpgs|grdpra|adiaba|ADCHAR|calphatd|ATOMIC|CC|derdif|tdflag|THERM|hmolab|callarda|TABLTD|EXTINT|ipricr|callardb|auxcbc|ODFPAR|CTIon|eospar|BASICS|intcfg|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2|AUXRTE","GFREE0|CEH12|CONOUT|ODFHST|INTXEN|ENTENE|LEVGRP|QUASIM|H2MINUS|RTEDF2|PFCNO|GFREE1|WN|PROFSP|TRMDRT|IRC|LEVSOL|PARTF|CROSSD|RTEDF1|INTLEM|RTECOM|GAMSP|CION|RAYLEIGH|MOLEQ|LOCATE|STARK0|IF|LINPRO|CIA_H2H2|QUIT|CHEAVJ|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|CHEAV|SFFHMI|EXPINX|COLLHE|TEMCOR|YINT|RTEFE2|TRIDAG|BUTLER|ALLARD|ROSSTD|PFNI|CIA_H2H|ODFMER|PFFE|RHOEOS|MATINV|VISINI|EXPO|STARKA|INTHYD|OPADD|PRSENT|ODFHYD|OPAINI|MEANOPT|CIA_HHE|SGMER1|LAGRAN|LINEQS|RATMAT|TRMDER|DOPGAM|PGSET|RTECMC|STEQEQ|CIA_H2HE|ANGSET|SZIRC|RATES1|DWNFR0|PRD|RYBHEQ|INDEXX|OPACF0|RTEFR1|OPACT1|MEANOP|CROSS|RTECF0|VOIGT|DIVSTR|EINT|COLIS|MPARTF|STATE|OPFRAC|PFSPEC|OSCCOR|DWNFR1|SGMER0|UBETA|ALLARDT|COLHE|DIETOT|ELCOR|LYMLIN|GAULEG|OPACF1|FFCROS|YLINTP|PFHEAV|SABOLF|OPCTAB|CONVEC|RTECF1|ELDENS|REFLEV|TDPINI|CONCOR|DIELRC|HCTION|CSPEC|WNSTOR|COMSET|COLH|GAMI|OUTPUT",False,,pending
initia.f,INITIA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|freqcl|STRPAR|INUNIT","SIGK|CHANGE|DOPGAM|OPADD0|TABINT|INPDIS|DMDER|LTEGRD|NSTPAR|RDATA|INIFRS|INPMOD|LINSET|INIFRC|INTERP|CORRWM|SIGAVE|GOMINI|RAYINI|NSTOUT|CHCTAB|LEVSET|INIFRT|OPAHST|STATE|IROSET|LTEGR|READBF|RDATAX|SRTFRQ|ODFSET|RTEANG|ODFHYS|TRAINI|LINSPL|TABINI|QUIT","CONVOUT|eletab|ITERAT|RAYSCT|STFCR|MODELQ|ALIPAR|OPTDPT|DEPTDR|adchar|derdif|ATOMIC|deridt|STRPAR|THERM|hmolab|temlim|ipricr|FLXAUX|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|freqcl|CUBCON|ioniz2|AUXRTE|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|abntab|COLKUR|quasun|ifpzpa|TOPB|entrop|callardg|POPSTR|imodlc|hediff|pfoptb|adiaba|calphatd|CC|FACTRS|tdflag|callarda|TABLTD|imucnn|INUNIT|EXTINT|callardb|intcff|TOTJHK|auxcbc|relcor|icnrsp|LINED|terden|ichndm|ijflar|tdedge","GFREE0|KURUCZ|CONOUT|GREYD|GRIDP|INPDIS|DMDER|INTXEN|ENTENE|LEVGRP|BKHSGO|QUASIM|H2MINUS|RTEDF2|PFCNO|GFREE1|XENINI|WN|INPMOD|COLUMN|PROFSP|TRMDRT|EXPINT|LEVSOL|NSTOUT|GAUNT|CHCTAB|PARTF|INTLEM|CROSSD|RTEDF1|GAMSP|INIFRT|IJALI2|INKUL|RDATAX|RAYLEIGH|ZMRHO|ERFCIN|MOLEQ|TRAINI|LINSPL|IROSET|TABINI|LOCATE|QUIT|IF|STARK0|LINPRO|CIA_H2H2|CONTMP|CHANGE|HIDALG|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|LTEGRD|NSTPAR|SFFHMI|YINT|RTEFE2|HEPHOT|GRCOR|ALLARD|VERN16|INIFRC|PFNI|CIA_H2H|VERN26|IJALIS|CONTMD|LEVCD|PFFE|SBFHMI|MATINV|RHOEOS|STARKA|CUBIC|LTEGR|INTHYD|GETWRD|READBF|SRTFRQ|OPADD|PRSENT|GETLAL|OPAINI|MEANOPT|CIA_HHE|SGMER1|REIMAN|SIGAVE|CORRWM|VOIGTE|LAGRAN|SIGK|TOPBAS|LINEQS|RATMAT|TRMDER|DOPGAM|TABINT|STEQEQ|VERN18|CIA_H2HE|RDATA|VERN20|INIFRS|DWNFR0|QUARTC|NEWDM|PRD|OPACF0|INDEXX|RAYSET|INTERP|BETAH|RTEFR1|GOMINI|RADTOT|OPACT1|MEANOP|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|LEVSET|ROSSOP|CKOEST|TEMPER|MPARTF|STATE|TLOCAL|ODFSET|RTEANG|OPFRAC|PSOLVE|PFSPEC|ODFHYS|PROFIL|DWNFR1|SGMER0|UBETA|INCLDY|HESOL6|OPADD0|ALLARDT|SGHE12|SPSIGK|LYMLIN|GAULEG|OPACF1|LINSET|YLINTP|FFCROS|PFHEAV|SABOLF|ERFCX|OPCTAB|OPDATA|CONVEC|RAYINI|RTECF1|ELDENS|LEMINI|REFLEV|TDPINI|ODFFR|OPAHST|HESOLV|SBFHE1|CARBON|THIS|NEWDMT|VERNER|WNSTOR|GAMI",True,,pending
inkul.f,INKUL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|LINED|COLKUR","","ATOMIC|MODELQ|ODFPAR|LINED|COLKUR|BASICS","",True,,pending
inpdis.f,INPDIS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|relcor","COLUMN|GRCOR|THIS","ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ODFPAR|relcor","COLUMN|GRCOR|THIS",True,,pending
inpmod.f,INPMOD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar","INCLDY|KURUCZ|RATMAT|MOLEQ|WNSTOR|SABOLF|LEVSOL|QUIT","moldat|ATOMIC|COMFH1|hmolab|ITERAT|temlim|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar","INCLDY|KURUCZ|LINEQS|RATMAT|RUSSEL|ENTENE|PFCNO|WN|PFHEAV|SABOLF|PFNI|LEVSOL|PFFE|PARTF|RHONEN|ELDENS|REFLEV|MPARTF|STATE|OPFRAC|MOLEQ|PFSPEC|WNSTOR|QUIT",True,,pending
interp.f,INTERP,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/interp.rs,done
inthyd.f,INTHYD,SUBROUTINE,False,"BASICS|MODELQ","DIVSTR|YINT|STARKA","MODELQ|BASICS","DIVSTR|YINT|STARKA",False,src/math/inthyd.rs,done
intlem.f,INTLEM,SUBROUTINE,False,"BASICS|MODELQ","INTHYD","MODELQ|BASICS","DIVSTR|INTHYD|YINT|STARKA",False,src/math/intlem.rs,done
intxen.f,INTXEN,SUBROUTINE,False,"BASICS|MODELQ","YINT","MODELQ|BASICS","YINT",False,src/math/intxen.rs,done
irc.f,IRC,SUBROUTINE,True,"","SZIRC|EXPINX","","SZIRC|EXPO|EINT|EXPINX",False,src/math/irc.rs,done
iroset.f,IROSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|LINED","QUIT|VOIGTE|IJALI2|INKUL|LEVCD","ATOMIC|MODELQ|BASICS|ODFPAR|LINED|COLKUR","WN|QUIT|VOIGTE|IJALI2|INDEXX|INKUL|LEVCD",True,,pending
kurucz.f,KURUCZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|temlim","RATMAT|RHONEN|MOLEQ|WNSTOR|SABOLF|LEVSOL|QUIT","moldat|ATOMIC|COMFH1|hmolab|temlim|ITERAT|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar","PFFE|LINEQS|RATMAT|PARTF|RHONEN|ELDENS|RUSSEL|REFLEV|ENTENE|MPARTF|STATE|PFCNO|WN|OPFRAC|PFHEAV|MOLEQ|PFSPEC|WNSTOR|SABOLF|PFNI|LEVSOL|QUIT",True,,pending
lagran.f,LAGRAN,SUBROUTINE,True,"","","","",False,src/math/interpolate.rs,done
laguer.f,LAGUER,SUBROUTINE,False,"","","","",True,src/math/laguer.rs,done
lemini.f,LEMINI,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",True,,pending
levcd.f,LEVCD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|COLKUR","WN|QUIT|INDEXX","ATOMIC|MODELQ|ODFPAR|COLKUR|BASICS","WN|QUIT|INDEXX",True,,pending
levgrp.f,LEVGRP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","","MODELQ|ATOMIC|ITERAT|BASICS","",False,src/math/levgrp.rs,done
levset.f,LEVSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT","MODELQ|ATOMIC|BASICS","QUIT",False,src/math/levset.rs,done
levsol.f,LEVSOL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","LINEQS","ATOMIC|MODELQ|ITERAT|BASICS","LINEQS",False,src/math/levsol.rs,done
lineqs.f,LINEQS,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/lineqs.rs,done
linpro.f,LINPRO,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|quasun","INTLEM|DOPGAM|VOIGT|PROFSP|DIVSTR|INTXEN|STARKA|STARK0","quasun|moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|ODFPAR|pfoptb","LAGRAN|PFFE|INTLEM|PARTF|DOPGAM|VOIGT|DIVSTR|INTXEN|GAMSP|STARKA|MPARTF|INTHYD|YINT|PFCNO|OPFRAC|PROFSP|PFHEAV|PFSPEC|SABOLF|PFNI|STARK0|UBETA",False,,pending
linsel.f,LINSEL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","QUIT|OPAINI|OPACF1|RTEFR1","moldat|calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|irwint|ALIPAR|OPTDPT|PFSTDS|callardg|pfoptb|AUXRTE","LAGRAN|GHYDOP|DOPGAM|MINV3|RTESOL|INTXEN|ALLARDT|LEVGRP|SFFHMI|CIA_H2HE|YINT|QUASIM|LYMLIN|H2MINUS|RTEDF2|RTEFE2|OPACF1|PFCNO|GFREE1|WN|DWNFR0|PROFSP|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PRD|PFNI|CIA_H2H|OPCTAB|LOCATE|RTEFR1|PFFE|OPACT1|CROSS|PARTF|INTLEM|CROSSD|RTEDF1|IF|VOIGT|RTECF1|RTECF0|REFLEV|MATINV|DIVSTR|GAMSP|STARKA|MPARTF|LINPRO|INTHYD|GAMI|RAYLEIGH|OPFRAC|OPADD|OPAINI|PFSPEC|WNSTOR|CIA_HHE|SGMER1|DWNFR1|SGMER0|STARK0|UBETA|QUIT|CIA_H2H2",True,,pending
linset.f,LINSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","IJALIS|DIVSTR|STARKA|PROFIL|STARK0|QUIT","quasun|moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb","LAGRAN|PFFE|PARTF|VOIGT|DIVSTR|STARKA|MPARTF|PFCNO|OPFRAC|PROFSP|PFHEAV|STARK0|PFSPEC|SABOLF|PFNI|PROFIL|IJALIS|UBETA|QUIT",True,,pending
linspl.f,LINSPL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","PROFIL","quasun|moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb","LAGRAN|PFFE|PARTF|VOIGT|DIVSTR|STARKA|MPARTF|PFCNO|OPFRAC|PROFSP|PFHEAV|PFSPEC|SABOLF|PFNI|PROFIL|STARK0|UBETA",False,src/math/linspl.rs,done
locate.f,LOCATE,SUBROUTINE,True,"","","","",False,src/math/locate.rs,done
ltegr.f,LTEGR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","CONOUT|WNSTOR|ROSSOP|STEQEQ|INTERP|CONTMP|QUIT","moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ichndm|tdedge|CUBCON|ioniz2","GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|INTERP|EXPINT|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|ROSSOP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|CONTMP|STARK0|IF|QUIT|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|CUBIC|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
ltegrd.f,LTEGRD,SUBROUTINE,False,"BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX|CUBCON|TOTJHK","RADTOT|CONOUT|GREYD|ELDENS|STEQEQ|ZMRHO|NEWDM|NEWDMT|PSOLVE|WNSTOR|HESOLV|TEMPER|INTERP|CONTMD|QUIT","CONVOUT|ITERAT|RAYSCT|MODELQ|ALIPAR|OPTDPT|adchar|derdif|ATOMIC|THERM|hmolab|ipricr|FLXAUX|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|CUBCON|ioniz2|AUXRTE|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|quasun|entrop|callardg|POPSTR|pfoptb|adiaba|calphatd|CC|FACTRS|tdflag|callarda|TABLTD|EXTINT|callardb|TOTJHK|auxcbc|terden|tdedge","GFREE0|CONOUT|GREYD|GRIDP|INTXEN|ENTENE|LEVGRP|QUASIM|H2MINUS|RTEDF2|PFCNO|GFREE1|WN|PROFSP|TRMDRT|LEVSOL|PARTF|INTLEM|CROSSD|RTEDF1|GAMSP|RAYLEIGH|ZMRHO|ERFCIN|MOLEQ|LOCATE|IF|STARK0|QUIT|LINPRO|CIA_H2H2|SETTRM|GHYDOP|MINV3|RUSSEL|RTESOL|SFFHMI|YINT|RTEFE2|ALLARD|PFNI|CIA_H2H|CONTMD|PFFE|MATINV|RHOEOS|STARKA|CUBIC|INTHYD|OPADD|PRSENT|OPAINI|MEANOPT|CIA_HHE|SGMER1|LAGRAN|LINEQS|RATMAT|TRMDER|DOPGAM|STEQEQ|CIA_H2HE|DWNFR0|QUARTC|NEWDM|PRD|OPACF0|INTERP|BETAH|RTEFR1|RADTOT|OPACT1|MEANOP|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|TEMPER|MPARTF|STATE|TLOCAL|OPFRAC|PSOLVE|PFSPEC|DWNFR1|SGMER0|UBETA|HESOL6|ALLARDT|LYMLIN|OPACF1|FFCROS|YLINTP|PFHEAV|SABOLF|ERFCX|OPCTAB|CONVEC|RTECF1|ELDENS|REFLEV|TDPINI|HESOLV|NEWDMT|WNSTOR|GAMI",True,,pending
lucy.f,LUCY,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ITERAT|ALIPAR|ARRAY1","TDPINI|OPAINI|WNSTOR|SABOLF|STEQEQ|CONCOR|COLIS|ODFMER|ELCOR|OPACFL|RTEFR1","moldat|CONVOUT|COMFH1|SURFEX|ITERAT|RAYSCT|comgfs|PPAPAR|quasun|entrop|MODELQ|ALIPAR|OPTDPT|POPSTR|pfoptb|adchar|adiaba|ADCHAR|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|EXTINT|auxcbc|ODFPAR|CTIon|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2|AUXRTE","GFREE0|LAGRAN|CONOUT|CEH12|LINEQS|RATMAT|TRMDER|ODFHST|DOPGAM|INTXEN|ENTENE|LEVGRP|STEQEQ|CIA_H2HE|H2MINUS|SZIRC|RTEDF2|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|INDEXX|IRC|LEVSOL|OPACFL|RTEFR1|MEANOP|OPACT1|CROSS|PARTF|INTLEM|CROSSD|RTEDF1|RTECF0|VOIGT|DIVSTR|GAMSP|EINT|COLIS|MPARTF|STATE|CION|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|SGMER0|STARK0|LOCATE|UBETA|LINPRO|IF|CIA_H2H2|CHEAVJ|QUIT|SETTRM|RUSSEL|MINV3|RTESOL|COLHE|CHEAV|SFFHMI|EXPINX|COLLHE|TEMCOR|ELCOR|YINT|RTEFE2|FFCROS|YLINTP|PFHEAV|BUTLER|SABOLF|PFNI|OPCTAB|CIA_H2H|ODFMER|CONVEC|PFFE|RTECF1|ELDENS|REFLEV|RHOEOS|TDPINI|MATINV|EXPO|CONCOR|STARKA|HCTION|INTHYD|CSPEC|OPADD|PRSENT|ODFHYD|OPAINI|MEANOPT|WNSTOR|SGMER1|CIA_HHE|COLH",True,,pending
lymlin.f,LYMLIN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","DIVSTR|STARK0|STARKA","ATOMIC|MODELQ|BASICS","DIVSTR|STARK0|STARKA",True,,pending
matcon.f,MATCON,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|CUBCON","CONVEC","adiaba|moldat|CC|CONVOUT|derdif|ATOMIC|COMFH1|tdflag|THERM|hmolab|TABLTD|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2|pfoptb|adchar","CONVEC|PFFE|SETTRM|LINEQS|TRMDER|PARTF|ELDENS|RUSSEL|RHOEOS|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|PFNI",False,,pending
matgen.f,MATGEN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","BPOP|EMAT|MATCON|BRTE|BHE|BRE|BREZ|BHED|SABOLF|BRTEZ|BHEZ","moldat|CONVOUT|COMFH1|SURFEX|ITERAT|CMATZD|entrop|MODELQ|ALIPAR|pfoptb|adchar|adiaba|ADCHAR|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|auxcbc|ODFPAR|CTIon|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2","BPOPT|CHEAVJ|CEH12|LINEQS|SETTRM|RATMAT|TRMDER|RUSSEL|BPOPC|BRE|BREZ|ENTENE|BHED|COLHE|LEVGRP|CHEAV|EXPINX|COLLHE|SZIRC|PFCNO|YLINTP|BPOPF|TRMDRT|BHE|PFHEAV|BUTLER|SABOLF|PFNI|IRC|LEVSOL|BHEZ|CONVEC|PFFE|EMAT|CROSS|PARTF|ELDENS|BRTE|REFLEV|MATINV|RHOEOS|COMPT0|EXPO|EINT|HCTION|COLH|BPOPE|BRTEZ|COLIS|MPARTF|STATE|CSPEC|CION|BPOP|OPFRAC|PRSENT|MOLEQ|PFSPEC|SGMER1|DWNFR1|MATCON|QUIT",False,,pending
matinv.f,MATINV,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/matinv.rs,done
meanop.f,MEANOP,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC","","ATOMIC|MODELQ|BASICS","",False,src/math/meanop.rs,done
meanopt.f,MEANOPT,SUBROUTINE,False,"BASICS|MODELQ","OPCTAB","ATOMIC|eospar|MODELQ|RAYSCT|BASICS","OPCTAB|RAYLEIGH",False,src/math/meanopt.rs,done
minv3.f,MINV3,SUBROUTINE,True,"","","","",False,src/math/minv3.rs,done
moleq.f,MOLEQ,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|moldat|entrop|eospar|COMFH1|terden|hmolab|ioniz2|adchar","MPARTF|RUSSEL","moldat|entrop|ATOMIC|eospar|MODELQ|BASICS|COMFH1|terden|hmolab|ioniz2|adchar","MPARTF|RUSSEL",True,,pending
mpartf.f,MPARTF,SUBROUTINE,False,"moldat","","moldat","",True,src/math/mpartf.rs,done
newdm.f,NEWDM,SUBROUTINE,False,"BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX","INTERP|HESOLV|TEMPER","moldat|COMFH1|ITERAT|RAYSCT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|ATOMIC|FACTRS|tdflag|THERM|hmolab|TABLTD|FLXAUX|ODFPAR|eospar|BASICS|PRSAUX|irwint|terden|PFSTDS|tdedge|ioniz2","GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|QUARTC|PROFSP|OPACF0|INTERP|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|RHONEN|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|TEMPER|MPARTF|STATE|TLOCAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|PFFE|ELDENS|REFLEV|MATINV|RHOEOS|HESOLV|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
newdmt.f,NEWDMT,SUBROUTINE,False,"BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX","GRIDP|INTERP|HESOLV|TEMPER","moldat|COMFH1|ITERAT|RAYSCT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|ATOMIC|FACTRS|tdflag|THERM|hmolab|TABLTD|FLXAUX|ODFPAR|eospar|BASICS|PRSAUX|irwint|terden|PFSTDS|tdedge|ioniz2","GFREE0|LAGRAN|LINEQS|RATMAT|GRIDP|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|QUARTC|PROFSP|OPACF0|INTERP|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|RHONEN|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|TEMPER|MPARTF|STATE|TLOCAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|PFFE|ELDENS|REFLEV|MATINV|RHOEOS|HESOLV|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
newpop.f,NEWPOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","","MODELQ|ATOMIC|ITERAT|BASICS","",True,src/math/newpop.rs,done
nstout.f,NSTOUT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR","QUIT","ATOMIC|MODELQ|ALIPAR|ODFPAR|ITERAT|BASICS","QUIT",True,,pending
nstpar.f,NSTPAR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|quasun|adiaba|ifpzpa|moldat|derdif|deridt|irwint|imucnn|temlim|freqcl|ichndm|ipricr|FLXAUX|hediff|icnrsp","GETLAL|GETWRD|QUIT","adiaba|moldat|derdif|ATOMIC|calphatd|deridt|ITERAT|imucnn|temlim|callarda|ipricr|callardb|FLXAUX|ODFPAR|callardc|icnrsp|quasun|ifpzpa|MODELQ|BASICS|irwint|ALIPAR|callardg|freqcl|ichndm|hediff","GETLAL|GETWRD|QUIT",True,,pending
odf1.f,ODF1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","ODFHST|DIVSTR|SIGK|DWNFR","TOPB|ATOMIC|MODELQ|ODFPAR|BASICS","SIGK|TOPBAS|GAUNT|HIDALG|ODFHST|SBFHMI|DIVSTR|CKOEST|SGHE12|SPSIGK|VERN18|SBFHE1|VERN20|YLINTP|HEPHOT|CARBON|VERNER|VERN16|DWNFR|REIMAN|VERN26|QUIT|OPDATA",True,,pending
odffr.f,ODFFR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","QUIT","MODELQ|ODFPAR|ATOMIC|BASICS","QUIT",False,src/math/odffr.rs,done
odfhst.f,ODFHST,SUBROUTINE,False,"BASICS|MODELQ|ODFPAR","","ODFPAR|MODELQ|BASICS","",False,src/math/odfhst.rs,done
odfhyd.f,ODFHYD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","ODFHST|DIVSTR|INDEXX","ATOMIC|MODELQ|ODFPAR|BASICS","ODFHST|DIVSTR|INDEXX",False,src/math/odfhyd.rs,done
odfhys.f,ODFHYS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","ODFFR|STARK0|IJALIS","ATOMIC|MODELQ|BASICS|ODFPAR","ODFFR|STARK0|IJALIS|QUIT",False,,pending
odfmer.f,ODFMER,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","ODFHYD","ATOMIC|MODELQ|BASICS|ODFPAR","ODFHYD|ODFHST|DIVSTR|INDEXX",False,src/math/odfmer.rs,done
odfset.f,ODFSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|STFCR","IJALIS|QUIT","STFCR|ATOMIC|MODELQ|ODFPAR|BASICS","IJALIS|QUIT",True,,pending
opacf0.f,OPACF0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|hmolab","GFREE0|OPACT1|CROSS|CROSSD|DWNFR0|FFCROS|OPADD|WNSTOR|SABOLF|SGMER1|SFFHMI|DWNFR1|LINPRO","moldat|ATOMIC|hmolab|RAYSCT|ODFPAR|quasun|eospar|MODELQ|BASICS|irwint|ALIPAR|PFSTDS|pfoptb","GFREE0|LAGRAN|DOPGAM|INTXEN|SFFHMI|CIA_H2HE|YINT|H2MINUS|PFCNO|WN|DWNFR0|FFCROS|YLINTP|PROFSP|PFHEAV|SABOLF|PFNI|CIA_H2H|OPCTAB|STARK0|OPACT1|PFFE|CROSS|CROSSD|PARTF|INTLEM|IF|VOIGT|DIVSTR|GAMSP|STARKA|MPARTF|INTHYD|RAYLEIGH|OPFRAC|OPADD|PFSPEC|WNSTOR|SGMER1|CIA_HHE|DWNFR1|LOCATE|UBETA|LINPRO|CIA_H2H2",False,,pending
opacf1.f,OPACF1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|hmolab|ipricr","OPACT1|LYMLIN|GHYDOP|CROSS|CROSSD|GFREE1|FFCROS|OPADD|SGMER1|PRD|SFFHMI|DWNFR1|QUASIM","calphatd|ATOMIC|hmolab|RAYSCT|ITERAT|callarda|ipricr|callardb|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|callardg","OPACT1|CIA_H2H|CROSS|GHYDOP|CROSSD|IF|DOPGAM|DIVSTR|GAMSP|ALLARDT|STARKA|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|GFREE1|RAYLEIGH|DWNFR1|FFCROS|YLINTP|OPADD|ALLARD|CIA_HHE|SGMER1|PRD|OPCTAB|LOCATE|STARK0|GAMI|CIA_H2H2",True,,pending
opacfa.f,OPACFA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|COOLCO","CROSS|CROSSD|FFCROS|OPADD|PRD|SGMER1|SFFHMI|DWNFR1","COOLCO|ATOMIC|eospar|MODELQ|BASICS|ALIPAR|ITERAT|ODFPAR","CROSS|CROSSD|IF|DOPGAM|GAMSP|SFFHMI|CIA_H2HE|H2MINUS|DWNFR1|FFCROS|YLINTP|OPADD|CIA_HHE|PRD|SGMER1|CIA_H2H|LOCATE|GAMI|CIA_H2H2",False,,pending
opacfd.f,OPACFD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|dsctva|rhoder|hmolab","LYMLIN|CROSS|QUASIM|CROSSD|OPCTAB|GFREED|OPADD|FFCROS|SGMER1|PRD|SFFHMI|DWNFR1|OPACTD","calphatd|ATOMIC|hmolab|ITERAT|callarda|RAYSCT|callardb|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|ALIPAR|rhoder|callardg|ARRAY1|dsctva","CIA_H2H|CROSS|CROSSD|OPCTAB|GFREED|IF|DOPGAM|DIVSTR|GAMSP|ALLARDT|STARKA|SFFHMI|CIA_H2HE|QUASIM|OPACTD|LYMLIN|H2MINUS|RAYLEIGH|FFCROS|YLINTP|OPADD|ALLARD|CIA_HHE|SGMER1|PRD|DWNFR1|LOCATE|STARK0|GAMI|CIA_H2H2",True,,pending
opacfl.f,OPACFL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","CROSS|CROSSD|FFCROS|OPADD|SGMER1|SFFHMI|DWNFR1","ATOMIC|eospar|MODELQ|BASICS|ALIPAR|ODFPAR","CIA_H2H|CROSS|CROSSD|FFCROS|YLINTP|OPADD|H2MINUS|CIA_HHE|SGMER1|SFFHMI|DWNFR1|LOCATE|IF|CIA_H2HE|CIA_H2H2",False,,pending
opact1.f,OPACT1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|hmolab","OPCTAB","ATOMIC|eospar|MODELQ|BASICS|ALIPAR|hmolab|RAYSCT","OPCTAB|RAYLEIGH",False,src/math/opact1.rs,done
opactd.f,OPACTD,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|ITERAT|dsctva|rhoder|hmolab","OPCTAB","ATOMIC|eospar|MODELQ|BASICS|ALIPAR|rhoder|hmolab|ITERAT|RAYSCT|ARRAY1|dsctva","OPCTAB|RAYLEIGH",False,src/math/opactd.rs,done
opactr.f,OPACTR,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ATOMIC|dsctva|hmolab|grdpra","OPACF1|ELDENS|PGSET|TDPINI|OPAINI|WNSTOR|SABOLF|STEQEQ|LEVSOL|RATMAL","moldat|COMFH1|RAYSCT|ITERAT|PPAPAR|callardc|quasun|entrop|MODELQ|ALIPAR|callardg|POPSTR|rybpgs|pfoptb|adchar|grdpra|calphatd|ATOMIC|hmolab|callarda|ipricr|callardb|ODFPAR|eospar|BASICS|intcfg|irwint|terden|PFSTDS|dsctva|ioniz2","GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|PGSET|INTXEN|ENTENE|LEVGRP|STEQEQ|CIA_H2HE|QUASIM|H2MINUS|GFREE1|PFCNO|WN|DWNFR0|PROFSP|PRD|LEVSOL|OPACT1|CROSS|CROSSD|PARTF|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RATMAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|SGMER0|LOCATE|STARK0|IF|UBETA|CIA_H2H2|LINPRO|GHYDOP|RUSSEL|ALLARDT|SFFHMI|LYMLIN|TRIDAG|YINT|OPACF1|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PFNI|CIA_H2H|OPCTAB|PFFE|ELDENS|REFLEV|TDPINI|STARKA|INTHYD|OPADD|OPAINI|WNSTOR|CIA_HHE|SGMER1|GAMI",False,,pending
opadd.f,OPADD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar","CROSS|H2MINUS|CIA_HHE|SFFHMI|CIA_H2H|CIA_H2HE|CIA_H2H2","ATOMIC|eospar|MODELQ|BASICS","CROSS|IF|YLINTP|CIA_H2H2|CIA_HHE|SFFHMI|CIA_H2H|LOCATE|CIA_H2HE|H2MINUS",False,,pending
opadd0.f,OPADD0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT","MODELQ|ATOMIC|BASICS","QUIT",False,src/math/opadd0.rs,done
opahst.f,OPAHST,SUBROUTINE,False,"BASICS|ODFPAR","STARK0","ODFPAR|BASICS","STARK0",True,,pending
opaini.f,OPAINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","DWNFR0|REFLEV|WNSTOR|LEVGRP|SABOLF|SGMER0|LINPRO","moldat|ATOMIC|ITERAT|ODFPAR|quasun|MODELQ|BASICS|irwint|ALIPAR|PFSTDS|pfoptb","LAGRAN|DOPGAM|INTXEN|LEVGRP|YINT|PFCNO|WN|DWNFR0|PROFSP|PFHEAV|SABOLF|PFNI|PFFE|PARTF|INTLEM|VOIGT|REFLEV|DIVSTR|GAMSP|STARKA|MPARTF|INTHYD|OPFRAC|PFSPEC|WNSTOR|SGMER0|STARK0|UBETA|LINPRO",False,,pending
opctab.f,OPCTAB,SUBROUTINE,False,"BASICS|MODELQ","RAYLEIGH","ATOMIC|eospar|MODELQ|RAYSCT|BASICS","RAYLEIGH",False,src/math/opctab.rs,done
opdata.f,OPDATA,SUBROUTINE,False,"TOPB","","TOPB","",True,src/math/opdata.rs,done
opfrac.f,OPFRAC,SUBROUTINE,False,"pfoptb","","pfoptb","",True,,pending
osccor.f,OSCCOR,SUBROUTINE,False,"BASICS|MODELQ|ITERAT","","MODELQ|ITERAT|BASICS","",True,,pending
outpri.f,OUTPRI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|grdpra","OPACF1|ELDENC|WNSTOR|SABOLF|LEVSOL|RATMAL","moldat|calphatd|ATOMIC|COMFH1|eletab|hmolab|RAYSCT|ITERAT|callarda|ipricr|callardb|ODFPAR|callardc|quasun|entrop|eospar|MODELQ|BASICS|intcfg|irwint|ALIPAR|terden|PFSTDS|callardg|ARRAY1|ioniz2|pfoptb|adchar|grdpra","LINEQS|GHYDOP|DOPGAM|RUSSEL|ENTENE|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|OPACF1|GFREE1|PFCNO|WN|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PRD|PFNI|CIA_H2H|OPCTAB|LOCATE|LEVSOL|STARK0|OPACT1|PFFE|CROSS|CROSSD|PARTF|RHONEN|ELDENS|DIVSTR|GAMSP|STARKA|MPARTF|STATE|RATMAL|RAYLEIGH|OPFRAC|OPADD|MOLEQ|ELDENC|PFSPEC|WNSTOR|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",True,,pending
output.f,OUTPUT,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",True,src/math/output.rs,done
partf.f,PARTF,SUBROUTINE,False,"BASICS|irwint|PFSTDS","PFFE|PFCNO|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF","moldat|BASICS|irwint|pfoptb|PFSTDS","PFFE|PFCNO|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF",False,,pending
pfcno.f,PFCNO,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/pfcno.rs,done
pffe.f,PFFE,SUBROUTINE,True,"","","","",False,src/math/pffe.rs,done
pfheav.f,PFHEAV,SUBROUTINE,False,"","","","",True,,pending
pfni.f,PFNI,SUBROUTINE,True,"","","","",False,src/math/pfni.rs,done
pfspec.f,PFSPEC,SUBROUTINE,True,"","","","",False,src/math/pfspec.rs,done
pgset.f,PGSET,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|rybpgs|grdpra","TRIDAG","grdpra|MODELQ|rybpgs|ITERAT|BASICS","TRIDAG",True,,pending
prchan.f,PRCHAN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","","MODELQ|ATOMIC|ITERAT|BASICS","",True,,pending
prd.f,PRD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","DOPGAM|GAMI","ATOMIC|MODELQ|ITERAT|BASICS","GAMSP|DOPGAM|GAMI",False,src/math/prd.rs,done
prdini.f,PRDINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",False,src/math/prdini.rs,done
princ.f,PRINC,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","CROSS|OPACF1|SABOLF|DWNFR|LINPRO","moldat|calphatd|ATOMIC|hmolab|RAYSCT|ITERAT|callarda|ipricr|callardb|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|irwint|ALIPAR|PFSTDS|callardg|pfoptb","LAGRAN|GHYDOP|DOPGAM|INTXEN|ALLARDT|SFFHMI|CIA_H2HE|UBETA|QUASIM|LYMLIN|H2MINUS|YINT|OPACF1|GFREE1|PFCNO|FFCROS|YLINTP|PROFSP|PFHEAV|ALLARD|SABOLF|PRD|DWNFR|PFNI|CIA_H2H|OPCTAB|LOCATE|STARK0|OPACT1|PFFE|CROSS|CROSSD|PARTF|INTLEM|VOIGT|DIVSTR|GAMSP|STARKA|MPARTF|INTHYD|RAYLEIGH|OPFRAC|OPADD|PFSPEC|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|LINPRO|CIA_H2H2",True,,pending
prnt.f,PRNT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","SABOLF","moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb","PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|SABOLF|PFNI|MPARTF",True,,pending
profil.f,PROFIL,FUNCTION,False,"BASICS|ATOMIC|MODELQ|quasun","VOIGT|PROFSP|DIVSTR|STARKA|STARK0","quasun|moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb","LAGRAN|PFFE|PFCNO|PARTF|PFNI|OPFRAC|VOIGT|PROFSP|PFHEAV|DIVSTR|PFSPEC|SABOLF|STARKA|MPARTF|STARK0|UBETA",False,src/math/profil.rs,done
profsp.f,PROFSP,FUNCTION,False,"BASICS|ATOMIC|MODELQ","UBETA|VOIGT|SABOLF","moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb","LAGRAN|PFFE|PFCNO|PARTF|OPFRAC|VOIGT|PFHEAV|PFSPEC|SABOLF|PFNI|MPARTF|UBETA",False,,pending
prsent.f,PRSENT,SUBROUTINE,False,"tdflag|THERM|tdedge|TABLTD","","tdflag|THERM|tdedge|TABLTD","",True,,pending
psolve.f,PSOLVE,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/psolve.rs,done
pzert.f,PZERT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",False,src/math/pzert.rs,done
pzeval.f,PZEVAL,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|icnrsp","CONREF|CONOUT","moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|imucnn|TABLTD|ODFPAR|icnrsp|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2","GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|CONREF|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|CONVC1|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|TDPINI|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
pzevld.f,PZEVLD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1|ifpzpa|PRSAUX|DEPTDR|grdpra","","ifpzpa|ATOMIC|MODELQ|BASICS|PRSAUX|ALIPAR|ARRAY1|DEPTDR|grdpra","",False,src/math/pzevld.rs,done
quartc.f,QUARTC,SUBROUTINE,False,"","","","",True,src/math/quartc.rs,done
quasim.f,QUASIM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|quasun","ALLARD","quasun|calphatd|ATOMIC|MODELQ|BASICS|callarda|callardg|callardb|callardc","ALLARD|ALLARDT",False,,pending
quit.f,QUIT,SUBROUTINE,False,"","","","",True,src/math/quit.rs,done
radpre.f,RADPRE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","QUIT|OPACF1|RTEFR1|INDEXX","calphatd|ATOMIC|SURFEX|hmolab|RAYSCT|ITERAT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE","GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|INDEXX|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|QUIT|CIA_H2H2",True,,pending
radtot.f,RADTOT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT|SURFEX|TOTJHK|OPTDPT","TDPINI|OPAINI|OPACF1|RTEFR1","moldat|calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|TOTJHK|ODFPAR|callardc|auxcbc|quasun|eospar|MODELQ|BASICS|intcfg|irwint|ALIPAR|OPTDPT|PFSTDS|callardg|pfoptb|AUXRTE","GFREE0|LAGRAN|GHYDOP|DOPGAM|MINV3|RTESOL|INTXEN|ALLARDT|LEVGRP|SFFHMI|CIA_H2HE|YINT|QUASIM|LYMLIN|H2MINUS|RTEDF2|RTEFE2|OPACF1|PFCNO|GFREE1|WN|DWNFR0|PROFSP|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PRD|PFNI|CIA_H2H|OPCTAB|LOCATE|RTEFR1|PFFE|OPACT1|CROSS|PARTF|INTLEM|CROSSD|RTEDF1|IF|VOIGT|RTECF1|RTECF0|REFLEV|MATINV|TDPINI|DIVSTR|GAMSP|STARKA|MPARTF|INTHYD|GAMI|RAYLEIGH|OPFRAC|OPADD|OPAINI|PFSPEC|WNSTOR|CIA_HHE|SGMER1|DWNFR1|SGMER0|STARK0|UBETA|LINPRO|CIA_H2H2",False,,pending
raph.f,RAPH,FUNCTION,True,"","","","",False,src/math/raph.rs,done
rates1.f,RATES1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT","ROSSTD|CROSS|OPACF1|RTEFR1","calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE","GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",False,,pending
ratmal.f,RATMAL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",False,src/math/ratmal.rs,done
ratmat.f,RATMAT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","REFLEV","ATOMIC|MODELQ|ITERAT|BASICS","REFLEV",False,src/math/ratmat.rs,done
ratsp1.f,RATSP1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","ROSSTD|CROSS|OPACF1|RTEFR1","calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|ARRAY1|AUXRTE","GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",True,,pending
rayini.f,RAYINI,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC","RAYSET|RAYLEIGH","ATOMIC|eospar|MODELQ|RAYSCT|BASICS","RAYSET|RAYLEIGH",True,,pending
rayleigh.f,RAYLEIGH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar|RAYSCT","","ATOMIC|eospar|MODELQ|RAYSCT|BASICS","",False,src/math/rayleigh.rs,done
rayset.f,RAYSET,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/rayset.rs,done
rdata.f,RDATA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|imodlc|STRPAR|INUNIT","RDATAX|XENINI|LINSET|DOPGAM|LEMINI|QUIT","quasun|moldat|ATOMIC|MODELQ|BASICS|STRPAR|irwint|ALIPAR|ITERAT|PFSTDS|INUNIT|imodlc|ODFPAR|pfoptb","LAGRAN|PFFE|PARTF|DOPGAM|VOIGT|IJALIS|LEMINI|DIVSTR|GAMSP|STARKA|MPARTF|BKHSGO|RDATAX|PFCNO|XENINI|LINSET|OPFRAC|PROFSP|PFHEAV|PFSPEC|SABOLF|PFNI|PROFIL|STARK0|UBETA|QUIT",True,,pending
rdatax.f,RDATAX,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","BKHSGO","MODELQ|ATOMIC|BASICS","BKHSGO",True,,pending
readbf.f,READBF,SUBROUTINE,False,"BASICS","","BASICS","",True,src/math/readbf.rs,done
rechck.f,RECHCK,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","OPACF1|RTEFR1","calphatd|ATOMIC|SURFEX|hmolab|RAYSCT|ITERAT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE","GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",True,,pending
reflev.f,REFLEV,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","","MODELQ|ATOMIC|ITERAT|BASICS","",False,src/math/reflev.rs,done
reiman.f,REIMAN,FUNCTION,True,"","","","",False,src/math/reiman.rs,done
resolv.f,RESOLV,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR|ARRAY1|icnrsp","CONOUT|PZERT|HESOL6|CONREF|PZEVAL|INILAM|ALIST2|STEQEQ|ELCOR|PZEVLD|LUCY|ALIST1|TIMING|COOLRT|OPACF1|ACCELP|RATES1|RECHCK|ROSSTD|PRD|RYBHEQ|PRINC|RAYSET|DMEVAL|RTEFR1|LINSEL|OUTPRI|CHCKSE|RTECOM|RADPRE|RATSP1|PRNT|RTECMU|TAUFR1|NEWPOP|OPAINI|RTEINT|ALISK2|OUTPUT","CONVOUT|eletab|ITERAT|RAYSCT|MODELQ|ALIPAR|OPTDPT|DEPTDR|adchar|grdpra|ADCHAR|derdif|ATOMIC|COOLCO|THERM|hmolab|ipricr|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|dsctva|CUBCON|ioniz2|AUXRTE|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|quasun|ifpzpa|entrop|callardg|POPULS|POPSTR|pfoptb|rybpgs|adiaba|CC|calphatd|tdflag|TABLTD|imucnn|callarda|EXTINT|callardb|auxcbc|icnrsp|CTIon|terden|rhoder|ARRAY1|tdedge|CTRTEMP","GFREE0|CEH12|CONOUT|ODFHST|INTXEN|ENTENE|ALIST2|LEVGRP|ALIFRK|LUCY|H2MINUS|QUASIM|RTEDF2|PFCNO|ACCELP|GFREE1|WN|RECHCK|PROFSP|TRMDRT|DWNFR|IRC|LEVSOL|PARTF|CROSSD|INTLEM|RTEDF1|CHCKSE|RTECOM|GAMSP|RATMAL|CION|RAYLEIGH|MOLEQ|NEWPOP|CONVC1|STARK0|IF|LOCATE|ALISK2|LINPRO|CIA_H2H2|QUIT|CHEAVJ|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|INILAM|CHEAV|SFFHMI|EXPINX|COLLHE|TEMCOR|PZEVLD|YINT|RTEFE2|TRIDAG|BUTLER|ROSSTD|ALLARD|PFNI|PRINC|CIA_H2H|ODFMER|PFFE|RHOEOS|MATINV|RATSP1|VISINI|EXPO|STARKA|INTHYD|OPADD|PRSENT|ODFHYD|ELDENC|OPAINI|MEANOPT|CIA_HHE|SGMER1|ALIFR3|RTEINT|LAGRAN|LINEQS|RATMAT|PZERT|TRMDER|DOPGAM|PGSET|RTECMC|CONREF|STEQEQ|CIA_H2HE|ANGSET|TIMING|SZIRC|RATES1|DWNFR0|PRD|RYBHEQ|OPACF0|RAYSET|INDEXX|DMEVAL|OPACFD|OPACFL|RTEFR1|MEANOP|LINSEL|OPACT1|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|EINT|MPARTF|STATE|COLIS|OPFRAC|TAUFR1|PFSPEC|OSCCOR|DWNFR1|SGMER0|UBETA|HESOL6|PZEVAL|ALLARDT|COLHE|DIETOT|ELCOR|LYMLIN|ALIST1|COOLRT|GAULEG|OPACF1|ALIFR1|FFCROS|YLINTP|PFHEAV|SABOLF|OPCTAB|CONVEC|OUTPRI|RTECF1|ELDENS|GFREED|REFLEV|RADPRE|TDPINI|OPACFA|CONCOR|DIELRC|HCTION|PRNT|OPACTD|CSPEC|WNSTOR|COMSET|COLH|GAMI|RTECMU|OUTPUT",True,,pending
rhoeos.f,RHOEOS,FUNCTION,False,"BASICS|MODELQ","SETTRM|PRSENT","MODELQ|BASICS|tdflag|THERM|TABLTD|tdedge","SETTRM|PRSENT",False,,pending
rhonen.f,RHONEN,SUBROUTINE,False,"BASICS|MODELQ","ELDENS","moldat|ATOMIC|COMFH1|hmolab|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar","PFFE|LINEQS|PFCNO|PARTF|OPFRAC|ELDENS|RUSSEL|PFHEAV|MOLEQ|ENTENE|PFSPEC|PFNI|MPARTF|STATE",False,,pending
rhsgen.f,RHSGEN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|CUBCON","CONVEC|RATMAT|COMPT0|MATINV|SABOLF|LEVGRP|STATE","adiaba|moldat|CC|ATOMIC|CONVOUT|derdif|COMFH1|tdflag|THERM|hmolab|TABLTD|ITERAT|auxcbc|entrop|eospar|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2|pfoptb|adchar","CONVEC|PFFE|SETTRM|LINEQS|RATMAT|TRMDER|PARTF|ELDENS|RUSSEL|COMPT0|REFLEV|MATINV|RHOEOS|ENTENE|LEVGRP|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|SABOLF|PFNI",False,,pending
rossop.f,ROSSOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","MEANOP|ELDENS|STEQEQ|RHOEOS|MEANOPT|WNSTOR|OPACF0|EXPINT","moldat|ATOMIC|COMFH1|tdflag|THERM|hmolab|ITERAT|TABLTD|RAYSCT|PPAPAR|ODFPAR|quasun|entrop|eospar|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|tdedge|POPSTR|ioniz2|pfoptb|adchar","GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|OPACF0|EXPINT|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",False,,pending
rosstd.f,ROSSTD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR","","ATOMIC|MODELQ|ALIPAR|ITERAT|BASICS","",True,,pending
rte_sc.f,RTE_SC,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/rte_sc.rs,done
rteang.f,RTEANG,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|EXTINT|SURFEX","GAULEG","EXTINT|MODELQ|SURFEX|ALIPAR|BASICS","GAULEG",False,src/math/rteang.rs,done
rtecf0.f,RTECF0,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|auxcbc|OPTDPT|AUXRTE","","auxcbc|MODELQ|AUXRTE|ALIPAR|OPTDPT|ITERAT|BASICS","",False,src/math/rtecf0.rs,done
rtecf1.f,RTECF1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|SURFEX|OPTDPT|comgfs|EXTINT|AUXRTE","RTESOL|RTECF0|RTEFE2","MODELQ|BASICS|SURFEX|ALIPAR|OPTDPT|ITERAT|comgfs|EXTINT|auxcbc|AUXRTE","RTEFE2|RTECF0|RTESOL",True,,pending
rtecmc.f,RTECMC,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|comgfs|AUXRTE","MATINV|RTECF0|OPACF1","calphatd|ATOMIC|hmolab|ITERAT|RAYSCT|callarda|comgfs|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE","GHYDOP|DOPGAM|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|OPACT1|CROSS|CROSSD|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",False,,pending
rtecmu.f,RTECMU,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT|AUXRTE","RTECF0|GAULEG|OPACF1|RTESOL","calphatd|ATOMIC|hmolab|ITERAT|RAYSCT|callarda|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE","GHYDOP|DOPGAM|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|GAULEG|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|OPACT1|CROSS|CROSSD|RTECF0|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",True,,pending
rtecom.f,RTECOM,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|comgfs|OPTDPT|AUXRTE","RTECMC|RTECF1|RTECF0|OPACF1","SURFEX|ITERAT|RAYSCT|comgfs|callardc|quasun|MODELQ|ALIPAR|OPTDPT|callardg|calphatd|ATOMIC|hmolab|callarda|EXTINT|ipricr|callardb|auxcbc|ODFPAR|eospar|BASICS|intcfg|AUXRTE","GHYDOP|DOPGAM|RTESOL|RTECMC|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|STARK0|OPACT1|CROSS|CROSSD|RTECF1|RTECF0|IF|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|LOCATE|GAMI|CIA_H2H2",False,,pending
rtedf1.f,RTEDF1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|OPTDPT","","OPTDPT|ALIPAR|MODELQ|BASICS","",False,src/math/rtedf1.rs,done
rtedf2.f,RTEDF2,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR","","ALIPAR|MODELQ|BASICS","",False,src/math/rtedf2.rs,done
rtefe2.f,RTEFE2,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/rtefe2.rs,done
rtefr1.f,RTEFR1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","RTEDF2|RTEDF1|RTECF1|MINV3|RTESOL|MATINV","MODELQ|BASICS|SURFEX|ALIPAR|OPTDPT|ITERAT|comgfs|EXTINT|auxcbc|AUXRTE","RTEDF2|RTEDF1|RTECF1|RTECF0|MINV3|RTESOL|MATINV|RTEFE2",True,,pending
rteint.f,RTEINT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","MATINV|OPACF1","calphatd|ATOMIC|hmolab|ITERAT|RAYSCT|callarda|ipricr|callardb|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg","GHYDOP|DOPGAM|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|OPACT1|CROSS|CROSSD|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2",True,,pending
rtesol.f,RTESOL,SUBROUTINE,True,"BASICS","","BASICS","",False,src/math/rtesol.rs,done
russel.f,RUSSEL,SUBROUTINE,False,"BASICS|MODELQ|COMFH1","MPARTF","moldat|MODELQ|COMFH1|BASICS","MPARTF",True,,pending
rybchn.f,RYBCHN,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ALIPAR|ARRAY1|rybpgs|grdpra","ELDENS|PGSET","moldat|ATOMIC|COMFH1|hmolab|ITERAT|pfoptb|entrop|eospar|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|ARRAY1|ioniz2|rybpgs|adchar|grdpra","PFFE|LINEQS|PFCNO|PARTF|OPFRAC|ELDENS|RUSSEL|PGSET|PFHEAV|MOLEQ|ENTENE|PFSPEC|PFNI|MPARTF|STATE|TRIDAG",True,,pending
rybene.f,RYBENE,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|CUBCON|RYBMTX|deridt","CONVEC","adiaba|moldat|CC|CONVOUT|derdif|ATOMIC|deridt|COMFH1|tdflag|THERM|hmolab|TABLTD|entrop|eospar|MODELQ|BASICS|irwint|RYBMTX|ALIPAR|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2|pfoptb|adchar","CONVEC|PFFE|SETTRM|LINEQS|TRMDER|PARTF|ELDENS|RUSSEL|RHOEOS|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|PFNI",False,,pending
rybheq.f,RYBHEQ,SUBROUTINE,False,"BASICS|MODELQ|rybpgs|grdpra","OPACF1|ELDENS|PGSET|OPAINI|WNSTOR|STEQEQ|ELCOR|RTEFR1","moldat|COMFH1|SURFEX|RAYSCT|ITERAT|comgfs|PPAPAR|callardc|quasun|entrop|MODELQ|ALIPAR|OPTDPT|callardg|POPSTR|pfoptb|rybpgs|adchar|grdpra|ADCHAR|calphatd|ATOMIC|hmolab|callarda|EXTINT|ipricr|callardb|auxcbc|ODFPAR|eospar|BASICS|intcfg|irwint|terden|PFSTDS|ioniz2|AUXRTE","LAGRAN|LINEQS|RATMAT|DOPGAM|PGSET|INTXEN|ENTENE|LEVGRP|STEQEQ|CIA_H2HE|QUASIM|H2MINUS|RTEDF2|GFREE1|PFCNO|WN|DWNFR0|PROFSP|PRD|LEVSOL|RTEFR1|OPACT1|CROSS|CROSSD|PARTF|INTLEM|RTEDF1|RTECF0|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|SGMER0|LOCATE|STARK0|IF|UBETA|CIA_H2H2|LINPRO|GHYDOP|RUSSEL|MINV3|RTESOL|ALLARDT|SFFHMI|ELCOR|LYMLIN|TRIDAG|YINT|RTEFE2|OPACF1|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PFNI|CIA_H2H|OPCTAB|PFFE|RTECF1|ELDENS|REFLEV|MATINV|STARKA|INTHYD|OPADD|OPAINI|WNSTOR|CIA_HHE|SGMER1|GAMI",True,,pending
rybmat.f,RYBMAT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|dsctva|RYBMTX","","ARRAY1|dsctva|RYBMTX|MODELQ|ALIPAR|BASICS","",False,src/math/rybmat.rs,done
rybsol.f,RYBSOL,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|ALIPAR|ARRAY1|ITERAT|imodlc|RYBMTX","LINEQS|ALIFR1|SETDRT|RYBMAT|LEVSET|ROSSTD|OPACTR|STEQEQ|OPACFD|RYBCHN|RYBENE|RTEFR1|TRIDAG","moldat|CONVOUT|COMFH1|SURFEX|ITERAT|RAYSCT|comgfs|RHODER|PPAPAR|callardc|quasun|entrop|MODELQ|ALIPAR|RYBMTX|OPTDPT|callardg|POPSTR|imodlc|rybpgs|pfoptb|adchar|grdpra|adiaba|calphatd|ATOMIC|CC|derdif|deridt|tdflag|THERM|hmolab|TABLTD|callarda|EXTINT|ipricr|callardb|auxcbc|ODFPAR|eospar|BASICS|intcfg|irwint|terden|rhoder|PFSTDS|ARRAY1|dsctva|tdedge|CUBCON|ioniz2|AUXRTE","GFREE0|LAGRAN|LINEQS|RATMAT|TRMDER|DOPGAM|PGSET|INTXEN|ENTENE|LEVGRP|STEQEQ|CIA_H2HE|QUASIM|H2MINUS|RTEDF2|GFREE1|PFCNO|WN|DWNFR0|SETDRT|PROFSP|TRMDRT|PRD|OPACFD|LEVSOL|RTEFR1|OPACT1|CROSS|CROSSD|PARTF|INTLEM|RTEDF1|RTECF0|VOIGT|RYBMAT|DIVSTR|LEVSET|GAMSP|OPACTR|MPARTF|STATE|RATMAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|SGMER0|RYBCHN|LOCATE|STARK0|QUIT|IF|UBETA|CIA_H2H2|LINPRO|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|ALLARDT|SFFHMI|LYMLIN|TRIDAG|YINT|RTEFE2|OPACF1|ALIFR1|FFCROS|YLINTP|PFHEAV|ROSSTD|ALLARD|SABOLF|PFNI|CIA_H2H|OPCTAB|CONVEC|PFFE|RTECF1|ELDENS|GFREED|REFLEV|RHOEOS|TDPINI|MATINV|STARKA|INTHYD|OPACTD|RYBENE|OPADD|PRSENT|OPAINI|WNSTOR|CIA_HHE|SGMER1|ALIFR3|GAMI",True,,pending
sabolf.f,SABOLF,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","PARTF","moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb","PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF",False,,pending
sbfch.f,SBFCH,FUNCTION,True,"","","","",False,src/math/sbfch.rs,done
sbfhe1.f,SBFHE1,FUNCTION,False,"BASICS|ATOMIC","HEPHOT|QUIT|CKOEST","ATOMIC|BASICS","HEPHOT|QUIT|CKOEST",True,src/math/sbfhe1.rs,done
sbfhmi.f,SBFHMI,FUNCTION,True,"","YLINTP","","YLINTP",False,src/math/sbfhmi.rs,done
sbfhmi_old.f,SBFHMI_OLD,FUNCTION,True,"","","","",False,src/math/sbfhmi_old.rs,done
sbfoh.f,SBFOH,FUNCTION,True,"","","","",False,src/math/sbfoh.rs,done
setdrt.f,SETDRT,SUBROUTINE,False,"BASICS|MODELQ|RHODER","RHOEOS","MODELQ|BASICS|tdflag|THERM|TABLTD|tdedge|RHODER","RHOEOS|SETTRM|PRSENT",False,src/math/setdrt.rs,done
settrm.f,SETTRM,SUBROUTINE,False,"tdflag|THERM|tdedge|TABLTD","PRSENT","tdflag|THERM|TABLTD|tdedge","PRSENT",True,,pending
sffhmi.f,SFFHMI,FUNCTION,True,"","YLINTP","","YLINTP",False,src/math/sffhmi.rs,done
sffhmi_add.f,SFFHMI_ADD,FUNCTION,True,"","YLINTP","","YLINTP",False,src/math/sffhmi_add.rs,done
sghe12.f,SGHE12,FUNCTION,True,"","","","",False,src/math/sghe12.rs,done
sgmer0.f,SGMER0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",False,src/math/sgmer.rs,done
sgmer1.f,SGMER1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",False,src/math/sgmer.rs,done
sgmerd.f,SGMERD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",False,src/math/sgmer.rs,done
sigave.f,SIGAVE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","QUIT","MODELQ|ODFPAR|ATOMIC|BASICS","QUIT",True,,pending
sigk.f,SIGK,FUNCTION,False,"BASICS|ATOMIC","TOPBAS|GAUNT|SBFHE1|YLINTP|SBFHMI|VERNER|SPSIGK","TOPB|ATOMIC|BASICS","TOPBAS|GAUNT|HIDALG|SBFHMI|CKOEST|SGHE12|SPSIGK|VERN18|SBFHE1|VERN20|YLINTP|HEPHOT|CARBON|VERNER|VERN16|REIMAN|VERN26|QUIT|OPDATA",False,,pending
sigmar.f,SIGMAR,FUNCTION,False,"BASICS","LAGUER","BASICS","LAGUER",True,src/math/sigmar.rs,done
solve.f,SOLVE,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD","PRCHAN|MATINV|MATGEN|WNSTOR|IROSET|LUCY|RHSGEN","moldat|CONVOUT|COMFH1|SURFEX|ITERAT|CMATZD|RAYSCT|comgfs|PPAPAR|COLKUR|quasun|entrop|MODELQ|ALIPAR|OPTDPT|POPSTR|pfoptb|adchar|adiaba|ADCHAR|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|EXTINT|auxcbc|ODFPAR|LINED|CTIon|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2|AUXRTE","GFREE0|BPOPT|CEH12|CONOUT|ODFHST|INTXEN|ENTENE|BHED|LEVGRP|LUCY|H2MINUS|RTEDF2|PFCNO|WN|PROFSP|TRMDRT|BHE|IRC|LEVSOL|PRCHAN|PARTF|INTLEM|CROSSD|RTEDF1|BRTE|COMPT0|GAMSP|IJALI2|COLH|BPOPE|INKUL|CION|RAYLEIGH|MOLEQ|IROSET|STARK0|LOCATE|QUIT|RHSGEN|LINPRO|CHEAVJ|IF|CIA_H2H2|SETTRM|RUSSEL|MINV3|RTESOL|BRE|CHEAV|EXPINX|SFFHMI|COLLHE|TEMCOR|YINT|RTEFE2|BPOPF|BUTLER|PFNI|CIA_H2H|ODFMER|LEVCD|PFFE|EMAT|MATINV|RHOEOS|EXPO|STARKA|INTHYD|BPOP|OPADD|PRSENT|ODFHYD|OPAINI|MEANOPT|CIA_HHE|SGMER1|VOIGTE|LAGRAN|LINEQS|RATMAT|TRMDER|DOPGAM|BPOPC|BREZ|STEQEQ|CIA_H2HE|MATGEN|SZIRC|DWNFR0|INDEXX|OPACF0|OPACFL|RTEFR1|MEANOP|OPACT1|CROSS|RTECF0|VOIGT|DIVSTR|EINT|COLIS|BRTEZ|MPARTF|STATE|OPFRAC|PFSPEC|DWNFR1|SGMER0|UBETA|COLHE|ELCOR|YLINTP|FFCROS|PFHEAV|SABOLF|OPCTAB|BHEZ|CONVEC|RTECF1|ELDENS|REFLEV|TDPINI|CONCOR|HCTION|CSPEC|WNSTOR|MATCON",True,,pending
solves.f,SOLVES,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD|STOMAT","PRCHAN|MATINV|MATGEN|WNSTOR|IROSET|RHSGEN","moldat|CONVOUT|COMFH1|SURFEX|ITERAT|CMATZD|COLKUR|entrop|MODELQ|ALIPAR|pfoptb|adchar|adiaba|ADCHAR|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|auxcbc|ODFPAR|LINED|CTIon|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2|STOMAT","BPOPT|CEH12|LINEQS|RATMAT|TRMDER|BPOPC|ENTENE|BREZ|BHED|LEVGRP|MATGEN|SZIRC|PFCNO|WN|TRMDRT|BHE|INDEXX|IRC|LEVSOL|PRCHAN|CROSS|PARTF|BRTE|COMPT0|IJALI2|EINT|BPOPE|BRTEZ|COLIS|MPARTF|STATE|INKUL|CION|OPFRAC|MOLEQ|PFSPEC|DWNFR1|IROSET|QUIT|RHSGEN|CHEAVJ|SETTRM|MATCON|RUSSEL|BRE|COLHE|CHEAV|EXPINX|COLLHE|YLINTP|BPOPF|PFHEAV|BUTLER|SABOLF|PFNI|LEVCD|BHEZ|CONVEC|PFFE|EMAT|ELDENS|REFLEV|MATINV|RHOEOS|EXPO|HCTION|CSPEC|BPOP|PRSENT|WNSTOR|SGMER1|COLH|VOIGTE",True,,pending
spsigk.f,SPSIGK,SUBROUTINE,True,"","SGHE12|REIMAN|CARBON|HIDALG","","SGHE12|REIMAN|CARBON|HIDALG",False,src/math/spsigk.rs,done
srtfrq.f,SRTFRQ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT|INDEXX","MODELQ|ATOMIC|BASICS","QUIT|INDEXX",True,,pending
stark0.f,STARK0,SUBROUTINE,True,"","","","",False,src/math/stark0.rs,done
starka.f,STARKA,FUNCTION,False,"BASICS|MODELQ","","MODELQ|BASICS","",False,src/math/starka.rs,done
start.f,START,SUBROUTINE,False,"BASICS|hediff","COMSET|INITIA|PRDINI|HEDIF","CONVOUT|eletab|ITERAT|RAYSCT|STFCR|MODELQ|ALIPAR|OPTDPT|DEPTDR|adchar|derdif|ATOMIC|deridt|STRPAR|THERM|hmolab|temlim|ipricr|FLXAUX|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|freqcl|CUBCON|ioniz2|AUXRTE|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|abntab|COLKUR|quasun|ifpzpa|TOPB|entrop|callardg|POPSTR|imodlc|hediff|pfoptb|adiaba|calphatd|CC|FACTRS|tdflag|callarda|TABLTD|imucnn|INUNIT|EXTINT|callardb|intcff|auxcbc|TOTJHK|relcor|icnrsp|LINED|terden|ichndm|ijflar|tdedge","GFREE0|KURUCZ|CONOUT|GREYD|GRIDP|INPDIS|DMDER|INTXEN|ENTENE|LEVGRP|BKHSGO|QUASIM|H2MINUS|RTEDF2|PFCNO|GFREE1|XENINI|WN|INPMOD|COLUMN|PROFSP|TRMDRT|EXPINT|LEVSOL|PRDINI|NSTOUT|GAUNT|CHCTAB|PARTF|INTLEM|CROSSD|RTEDF1|GAMSP|INIFRT|IJALI2|INKUL|RDATAX|RAYLEIGH|ZMRHO|ERFCIN|MOLEQ|TRAINI|LINSPL|IROSET|TABINI|LOCATE|QUIT|IF|STARK0|LINPRO|CIA_H2H2|CONTMP|CHANGE|HIDALG|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|LTEGRD|NSTPAR|SFFHMI|YINT|RTEFE2|HEPHOT|GRCOR|ALLARD|VERN16|INIFRC|PFNI|CIA_H2H|VERN26|IJALIS|CONTMD|LEVCD|PFFE|SBFHMI|MATINV|RHOEOS|STARKA|CUBIC|LTEGR|INTHYD|GETWRD|READBF|SRTFRQ|OPADD|PRSENT|GETLAL|OPAINI|MEANOPT|CIA_HHE|SGMER1|REIMAN|SIGAVE|CORRWM|VOIGTE|LAGRAN|SIGK|TOPBAS|LINEQS|RATMAT|TRMDER|DOPGAM|TABINT|STEQEQ|VERN18|ANGSET|CIA_H2HE|RDATA|VERN20|INIFRS|DWNFR0|QUARTC|NEWDM|PRD|OPACF0|INDEXX|RAYSET|INTERP|BETAH|RTEFR1|GOMINI|RADTOT|OPACT1|MEANOP|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|LEVSET|ROSSOP|CKOEST|TEMPER|MPARTF|STATE|TLOCAL|ODFSET|RTEANG|OPFRAC|PSOLVE|PFSPEC|ODFHYS|PROFIL|DWNFR1|SGMER0|UBETA|INCLDY|INITIA|HESOL6|OPADD0|ALLARDT|SGHE12|SPSIGK|LYMLIN|GAULEG|OPACF1|LINSET|YLINTP|FFCROS|PFHEAV|SABOLF|ERFCX|OPCTAB|OPDATA|CONVEC|RAYINI|RTECF1|ELDENS|LEMINI|HEDIF|REFLEV|TDPINI|ODFFR|OPAHST|HESOLV|SBFHE1|CARBON|THIS|NEWDMT|VERNER|WNSTOR|COMSET|GAMI",True,,pending
state.f,STATE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|terden|PFSTDS","OPFRAC|PARTF","moldat|ATOMIC|MODELQ|BASICS|irwint|terden|PFSTDS|pfoptb","PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF",True,,pending
steqeq.f,STEQEQ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|PPAPAR|POPSTR","MOLEQ|LEVSOL|SABOLF|RATMAT","moldat|ATOMIC|COMFH1|hmolab|ITERAT|PPAPAR|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar","PFFE|LINEQS|PFCNO|RATMAT|PARTF|OPFRAC|RUSSEL|PFHEAV|MOLEQ|REFLEV|PFSPEC|SABOLF|PFNI|MPARTF|LEVSOL",False,,pending
switch.f,SWITCH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","","MODELQ|ATOMIC|BASICS","",True,,pending
szirc.f,SZIRC,SUBROUTINE,True,"","EINT","","EXPINX|EXPO|EINT",False,src/math/szirc.rs,done
tabini.f,TABINI,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcff|eletab|abntab","CHCTAB","ATOMIC|MODELQ|BASICS|eletab|intcff|abntab","CHCTAB",True,,pending
tabint.f,TABINT,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcff","","intcff|ATOMIC|MODELQ|BASICS","",False,src/math/tabint.rs,done
taufr1.f,TAUFR1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","","MODELQ|ALIPAR|OPTDPT|ITERAT|BASICS","",False,src/math/taufr1.rs,done
tdpini.f,TDPINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","GFREE0","ATOMIC|MODELQ|ALIPAR|ODFPAR|BASICS","GFREE0",False,src/math/tdpini.rs,done
temcor.f,TEMCOR,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|ALIPAR|CUBCON","CONVEC|MEANOP|ELDENS|STEQEQ|WNSTOR|OPACF0","moldat|CONVOUT|COMFH1|ITERAT|RAYSCT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2","GFREE0|LAGRAN|SETTRM|LINEQS|RATMAT|TRMDER|DOPGAM|RUSSEL|INTXEN|ENTENE|STEQEQ|SFFHMI|CIA_H2HE|YINT|H2MINUS|PFCNO|WN|DWNFR0|FFCROS|YLINTP|TRMDRT|PFHEAV|PROFSP|SABOLF|PFNI|OPACF0|CIA_H2H|OPCTAB|LOCATE|LEVSOL|CONVEC|MEANOP|PFFE|OPACT1|CROSS|PARTF|CROSSD|INTLEM|ELDENS|IF|VOIGT|REFLEV|RHOEOS|DIVSTR|GAMSP|STARKA|MPARTF|STATE|INTHYD|RAYLEIGH|OPFRAC|OPADD|PRSENT|MOLEQ|PFSPEC|WNSTOR|SGMER1|CIA_HHE|DWNFR1|STARK0|UBETA|LINPRO|CIA_H2H2",True,,pending
temper.f,TEMPER,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|FLXAUX|PRSAUX|FACTRS","MEANOP|TLOCAL|ELDENS|STEQEQ|RHOEOS|MEANOPT|WNSTOR|OPACF0","moldat|COMFH1|ITERAT|RAYSCT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|ATOMIC|FACTRS|tdflag|THERM|hmolab|TABLTD|FLXAUX|ODFPAR|eospar|BASICS|PRSAUX|irwint|terden|PFSTDS|tdedge|ioniz2","GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|QUARTC|PROFSP|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|TLOCAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE",True,,pending
timing.f,TIMING,SUBROUTINE,False,"","","","",True,,pending
tiopf.f,TIOPF,SUBROUTINE,True,"","","","",False,src/math/tiopf.rs,done
tlocal.f,TLOCAL,SUBROUTINE,False,"BASICS|MODELQ|FLXAUX|FACTRS","QUARTC","FLXAUX|FACTRS|MODELQ|BASICS","QUARTC",False,src/math/tlocal.rs,done
tlusty.f,TLUSTY,UNKNOWN,False,"BASICS|ITERAT|ALIPAR","TIMING|SOLVE|RYBSOL|START|SOLVES|ACCEL2|RESOLV","CONVOUT|eletab|ITERAT|CMATZD|RAYSCT|RHODER|STFCR|MODELQ|ALIPAR|OPTDPT|DEPTDR|adchar|grdpra|ADCHAR|derdif|ATOMIC|COOLCO|deridt|STRPAR|THERM|hmolab|temlim|ipricr|FLXAUX|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|freqcl|dsctva|CUBCON|ioniz2|AUXRTE|STOMAT|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|abntab|COLKUR|quasun|ifpzpa|entrop|TOPB|RYBMTX|callardg|POPULS|POPSTR|imodlc|hediff|pfoptb|rybpgs|adiaba|CC|calphatd|FACTRS|tdflag|TABLTD|callarda|imucnn|EXTINT|INUNIT|callardb|intcff|auxcbc|TOTJHK|LINED|relcor|icnrsp|CTIon|terden|rhoder|ARRAY1|ichndm|ijflar|tdedge|CTRTEMP","GFREE0|CEH12|KURUCZ|GREYD|ODFHST|DMDER|INTXEN|ALIST2|BHED|LEVGRP|BKHSGO|ALIFRK|LUCY|RTEDF2|PFCNO|ACCELP|WN|DWNFR|EXPINT|LEVSOL|PRCHAN|NSTOUT|GAUNT|INTLEM|CROSSD|RTEDF1|COMPT0|RTECOM|GAMSP|INIFRT|INKUL|RATMAL|RDATAX|ZMRHO|MOLEQ|CONVC1|LINSPL|IF|LINPRO|SETTRM|GHYDOP|HIDALG|RUSSEL|CHEAV|EXPINX|SFFHMI|PZEVLD|TRIDAG|HEPHOT|GRCOR|BUTLER|ROSSTD|VERN16|PRINC|CIA_H2H|IJALIS|LEVCD|PFFE|EMAT|SBFHMI|RATSP1|VISINI|CUBIC|INTHYD|GETWRD|SRTFRQ|OPADD|PRSENT|GETLAL|OPAINI|ELDENC|SGMER1|REIMAN|VOIGTE|LAGRAN|SIGK|TOPBAS|PZERT|TABINT|PGSET|BPOPC|CONREF|BREZ|SZIRC|VERN20|DWNFR0|ACCEL2|QUARTC|NEWDM|RATES1|OPACF0|RAYSET|OPACFD|INTERP|RTEFR1|GOMINI|OPACT1|CROSS|DIVSTR|LEVSET|OPACTR|CKOEST|TEMPER|COLIS|MPARTF|TLOCAL|RTEANG|PSOLVE|PFSPEC|PROFIL|SGMER0|UBETA|INCLDY|HESOL6|OPADD0|ALLARDT|PZEVAL|COLHE|DIETOT|SPSIGK|ELCOR|LYMLIN|COOLRT|OPACF1|ALIFR1|LINSET|YLINTP|FFCROS|ERFCX|OPCTAB|OPDATA|CONVEC|RAYINI|LEMINI|HEDIF|RADPRE|OPACFA|OPAHST|HESOLV|HCTION|PRNT|CSPEC|VERNER|COMSET|COLH|GAMI|RTECMU|BPOPT|CONOUT|GRIDP|INPDIS|ENTENE|QUASIM|H2MINUS|SOLVE|GFREE1|XENINI|SOLVES|INPMOD|COLUMN|PROFSP|RECHCK|TRMDRT|BHE|RESOLV|IRC|PRDINI|PARTF|CHCTAB|CHCKSE|BRTE|IJALI2|BPOPE|CION|RAYLEIGH|START|ERFCIN|NEWPOP|TRAINI|IROSET|STARK0|LOCATE|QUIT|RHSGEN|CIA_H2H2|CHEAVJ|RYBCHN|TABINI|CONTMP|CHANGE|ALISK2|MINV3|RTESOL|BRE|INILAM|LTEGRD|NSTPAR|COLLHE|TEMCOR|YINT|RTEFE2|BPOPF|ALLARD|INIFRC|PFNI|ODFMER|VERN26|CONTMD|MATINV|RHOEOS|EXPO|STARKA|LTEGR|READBF|BPOP|ODFHYD|MEANOPT|CIA_HHE|ALIFR3|SIGAVE|CORRWM|RTEINT|LINEQS|RATMAT|TRMDER|DOPGAM|RTECMC|STEQEQ|CIA_H2HE|VERN18|ANGSET|MATGEN|TIMING|RDATA|INIFRS|SETDRT|PRD|INDEXX|RYBHEQ|BETAH|DMEVAL|OPACFL|MEANOP|RADTOT|LINSEL|RHONEN|RTECF0|VOIGT|RYBMAT|ROSSOP|EINT|BRTEZ|STATE|ODFSET|OPFRAC|TAUFR1|ODFHYS|OSCCOR|DWNFR1|INITIA|SGHE12|ALIST1|GAULEG|PFHEAV|SABOLF|BHEZ|OUTPRI|RTECF1|ELDENS|GFREED|REFLEV|TDPINI|ODFFR|CONCOR|DIELRC|OPACTD|RYBENE|RYBSOL|SBFHE1|CARBON|THIS|NEWDMT|WNSTOR|MATCON|OUTPUT",True,,pending
topbas.f,TOPBAS,FUNCTION,False,"TOPB","YLINTP|OPDATA","TOPB","YLINTP|OPDATA",True,,pending
traini.f,TRAINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","","MODELQ|ODFPAR|ATOMIC|BASICS","",False,src/math/traini.rs,done
tridag.f,TRIDAG,SUBROUTINE,True,"","","","",False,src/math/tridag.rs,done
trmder.f,TRMDER,SUBROUTINE,False,"BASICS|adiaba|terden|derdif","ELDENS","adiaba|moldat|derdif|ATOMIC|COMFH1|hmolab|entrop|eospar|BASICS|MODELQ|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar","PFFE|LINEQS|PFCNO|PARTF|OPFRAC|ELDENS|RUSSEL|PFHEAV|MOLEQ|ENTENE|PFSPEC|PFNI|MPARTF|STATE",False,,pending
trmdrt.f,TRMDRT,SUBROUTINE,False,"BASICS|tdflag|tdedge|CC|CONVOUT","RHOEOS|PRSENT","CC|CONVOUT|BASICS|MODELQ|tdflag|THERM|TABLTD|tdedge","RHOEOS|SETTRM|PRSENT",False,,pending
ubeta.f,UBETA,FUNCTION,True,"","LAGRAN","","LAGRAN",False,src/math/ubeta.rs,done
vern16.f,VERN16,FUNCTION,True,"BASICS","","BASICS","",False,src/math/vern16.rs,done
vern18.f,VERN18,FUNCTION,True,"BASICS","","BASICS","",False,src/math/vern18.rs,done
vern20.f,VERN20,FUNCTION,True,"BASICS","","BASICS","",False,src/math/vern20.rs,done
vern26.f,VERN26,FUNCTION,True,"BASICS","","BASICS","",False,src/math/vern26.rs,done
verner.f,VERNER,FUNCTION,False,"BASICS|ATOMIC","VERN20|VERN16|VERN26|VERN18|QUIT","ATOMIC|BASICS","VERN20|VERN16|VERN26|VERN18|QUIT",False,src/math/verner.rs,done
visini.f,VISINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","","MODELQ|ATOMIC|ITERAT|BASICS","",True,,pending
voigt.f,VOIGT,FUNCTION,True,"","","","",False,src/math/voigt.rs,done
voigte.f,VOIGTE,FUNCTION,True,"","","","",False,src/math/voigte.rs,done
wn.f,WN,FUNCTION,True,"BASICS","","BASICS","",False,src/math/wn.rs,done
wnstor.f,WNSTOR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","WN","MODELQ|ATOMIC|BASICS","WN",False,src/math/wnstor.rs,done
xenini.f,XENINI,SUBROUTINE,False,"BASICS|MODELQ","","MODELQ|BASICS","",True,,pending
xk2dop.f,XK2DOP,FUNCTION,True,"","","","",False,src/math/xk2dop.rs,done
yint.f,YINT,FUNCTION,True,"","","","",False,src/math/interpolate.rs,done
ylintp.f,YLINTP,FUNCTION,True,"","","","",False,src/math/ylintp.rs,done
zmrho.f,ZMRHO,SUBROUTINE,False,"BASICS|MODELQ","BETAH|ERFCIN","MODELQ|BASICS","ERFCX|BETAH|ERFCIN",False,src/math/zmrho.rs,done
1 fortran_file unit_name unit_type is_pure common_deps call_deps trans_commons trans_calls has_io rust_module status
2 _unnamed_block_data_.f _UNNAMED_ BLOCK DATA False BASICS|ATOMIC ATOMIC|BASICS False pending
3 accel2.f ACCEL2 SUBROUTINE False BASICS|ITERAT|MODELQ RESOLV moldat|CONVOUT|COMFH1|SURFEX|eletab|ITERAT|RAYSCT|comgfs|PPAPAR|callardc|quasun|ifpzpa|entrop|MODELQ|ALIPAR|OPTDPT|callardg|POPULS|POPSTR|DEPTDR|pfoptb|adchar|grdpra|rybpgs|adiaba|ADCHAR|derdif|ATOMIC|COOLCO|CC|calphatd|tdflag|THERM|hmolab|TABLTD|imucnn|callarda|EXTINT|ipricr|callardb|auxcbc|ODFPAR|icnrsp|CTIon|eospar|BASICS|intcfg|PRSAUX|irwint|terden|rhoder|PFSTDS|ARRAY1|dsctva|tdedge|CTRTEMP|CUBCON|ioniz2|AUXRTE GFREE0|CEH12|CONOUT|ODFHST|INTXEN|ENTENE|ALIST2|LEVGRP|ALIFRK|LUCY|H2MINUS|QUASIM|RTEDF2|PFCNO|ACCELP|GFREE1|WN|RECHCK|PROFSP|TRMDRT|RESOLV|DWNFR|IRC|LEVSOL|PARTF|CROSSD|INTLEM|RTEDF1|CHCKSE|RTECOM|GAMSP|RATMAL|CION|RAYLEIGH|MOLEQ|NEWPOP|CONVC1|STARK0|IF|LOCATE|ALISK2|LINPRO|CIA_H2H2|QUIT|CHEAVJ|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|INILAM|CHEAV|SFFHMI|EXPINX|COLLHE|TEMCOR|PZEVLD|YINT|RTEFE2|TRIDAG|BUTLER|ROSSTD|ALLARD|PFNI|PRINC|CIA_H2H|ODFMER|PFFE|RHOEOS|MATINV|RATSP1|VISINI|EXPO|STARKA|INTHYD|OPADD|PRSENT|ODFHYD|ELDENC|OPAINI|MEANOPT|CIA_HHE|SGMER1|ALIFR3|RTEINT|LAGRAN|LINEQS|RATMAT|PZERT|TRMDER|DOPGAM|PGSET|RTECMC|CONREF|STEQEQ|CIA_H2HE|ANGSET|TIMING|SZIRC|RATES1|DWNFR0|PRD|RYBHEQ|OPACF0|RAYSET|INDEXX|DMEVAL|OPACFD|OPACFL|RTEFR1|MEANOP|LINSEL|OPACT1|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|EINT|MPARTF|STATE|COLIS|OPFRAC|TAUFR1|PFSPEC|OSCCOR|DWNFR1|SGMER0|UBETA|HESOL6|PZEVAL|ALLARDT|COLHE|DIETOT|ELCOR|LYMLIN|ALIST1|COOLRT|GAULEG|OPACF1|ALIFR1|FFCROS|YLINTP|PFHEAV|SABOLF|OPCTAB|CONVEC|OUTPRI|RTECF1|ELDENS|GFREED|REFLEV|RADPRE|TDPINI|OPACFA|CONCOR|DIELRC|HCTION|PRNT|OPACTD|CSPEC|WNSTOR|COMSET|COLH|GAMI|RTECMU|OUTPUT True pending
4 accelp.f ACCELP SUBROUTINE False BASICS|MODELQ|ITERAT|POPULS POPULS|MODELQ|ITERAT|BASICS True src/math/accelp.rs done
5 alifr1.f ALIFR1 SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR ALIFR3 ATOMIC|MODELQ|BASICS|ALIPAR ALIFR3 False src/math/alifr1.rs done
6 alifr3.f ALIFR3 SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR MODELQ|ALIPAR|ATOMIC|BASICS False src/math/alifr3.rs done
7 alifr6.f ALIFR6 SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR MODELQ|ALIPAR|ATOMIC|BASICS False src/math/alifr6.rs done
8 alifrk.f ALIFRK SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR MODELQ|ALIPAR|ATOMIC|BASICS False src/math/alifrk.rs done
9 alisk1.f ALISK1 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT CROSS|OPACF1|ROSSTD|ALIFRK|RTEFR1 calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|ARRAY1|AUXRTE GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|ALIFRK|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 True pending
10 alisk2.f ALISK2 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT CROSS|OPACF1|ROSSTD|ALIFRK|RTEFR1 calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|ARRAY1|AUXRTE GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|ALIFRK|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 True pending
11 alist1.f ALIST1 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT CROSS|ALIFR1|ROSSTD|OPACFD|RTEFR1 calphatd|ATOMIC|SURFEX|hmolab|ITERAT|callarda|RAYSCT|comgfs|EXTINT|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|ALIPAR|rhoder|OPTDPT|callardg|ARRAY1|dsctva|AUXRTE DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|ALIFR1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPACFD|OPCTAB|LOCATE|STARK0|RTEFR1|CROSS|CROSSD|RTEDF1|RTECF1|IF|GFREED|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|OPACTD|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|ALIFR3|GAMI|CIA_H2H2 True pending
12 alist2.f ALIST2 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT RTEFR1|CROSS|ALIFR1|ROSSTD|OPACFD|QUIT calphatd|ATOMIC|SURFEX|hmolab|ITERAT|callarda|RAYSCT|comgfs|EXTINT|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|ALIPAR|rhoder|OPTDPT|callardg|ARRAY1|dsctva|AUXRTE DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|RTEFE2|LYMLIN|H2MINUS|RTEDF2|ALIFR1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPACFD|OPCTAB|LOCATE|STARK0|RTEFR1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|GFREED|IF|MATINV|DIVSTR|GAMSP|STARKA|OPACTD|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|ALIFR3|GAMI|QUIT|CIA_H2H2 True pending
13 allard.f ALLARD SUBROUTINE False BASICS|quasun|calphatd|callarda|callardg|callardb|callardc ALLARDT quasun|calphatd|BASICS|callarda|callardg|callardb|callardc ALLARDT True pending
14 allardt.f ALLARDT SUBROUTINE False BASICS|calphatd calphatd|BASICS False src/math/allardt.rs done
15 angset.f ANGSET SUBROUTINE True BASICS GAULEG BASICS GAULEG False src/math/angset.rs done
16 betah.f BETAH FUNCTION True ERFCX ERFCX False src/math/betah.rs done
17 bhe.f BHE SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR ARRAY1|ATOMIC|MODELQ|ALIPAR|BASICS False src/math/bhe.rs done
18 bhed.f BHED SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|SURFEX|CMATZD ARRAY1|ATOMIC|MODELQ|SURFEX|ALIPAR|CMATZD|BASICS False src/math/bhe.rs done
19 bhez.f BHEZ SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|SURFEX ARRAY1|ATOMIC|MODELQ|SURFEX|ALIPAR|BASICS False src/math/bhe.rs done
20 bkhsgo.f BKHSGO SUBROUTINE True False src/math/bkhsgo.rs done
21 bpop.f BPOP SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR|ITERAT BPOPT|RATMAT|BPOPF|MATINV|BPOPC|LEVGRP|BPOPE|LEVSOL moldat|ADCHAR|ATOMIC|ITERAT|ODFPAR|CTIon|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|ARRAY1|CTRTEMP|pfoptb BPOPT|CHEAVJ|CEH12|LINEQS|RATMAT|BPOPC|COLHE|LEVGRP|CHEAV|EXPINX|COLLHE|SZIRC|PFCNO|YLINTP|BPOPF|PFHEAV|BUTLER|PFNI|IRC|LEVSOL|PFFE|CROSS|PARTF|REFLEV|MATINV|EXPO|EINT|HCTION|BPOPE|COLIS|MPARTF|STATE|CSPEC|CION|OPFRAC|PFSPEC|SGMER1|DWNFR1|COLH|QUIT False pending
22 bpopc.f BPOPC SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR|ADCHAR STATE moldat|ADCHAR|ATOMIC|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|ARRAY1|ODFPAR|pfoptb PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF|STATE False pending
23 bpope.f BPOPE SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT|ARRAY1 DWNFR1|CROSS|SGMER1 ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|ODFPAR DWNFR1|CROSS|SGMER1 False src/math/bpope.rs done
24 bpopf.f BPOPF SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR ARRAY1|ATOMIC|MODELQ|ALIPAR|ODFPAR|BASICS False src/math/bpopf.rs done
25 bpopt.f BPOPT SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR COLIS CTIon|ATOMIC|MODELQ|BASICS|ALIPAR|ARRAY1|CTRTEMP|ODFPAR CHEAVJ|CEH12|EXPO|COLHE|CHEAV|EINT|HCTION|EXPINX|COLIS|COLLHE|SZIRC|CSPEC|CION|YLINTP|BUTLER|IRC|COLH|QUIT False pending
26 bre.f BRE SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR COMPT0 ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|auxcbc COMPT0 False src/math/bre.rs done
27 brez.f BREZ SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR COMPT0 ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|auxcbc COMPT0 False src/math/brez.rs done
28 brte.f BRTE SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1 COMPT0 ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|auxcbc COMPT0 False src/math/brte.rs done
29 brtez.f BRTEZ SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1 COMPT0 ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ARRAY1|auxcbc COMPT0 False src/math/brtez.rs done
30 butler.f BUTLER SUBROUTINE True False src/math/butler.rs done
31 carbon.f CARBON SUBROUTINE True False src/math/carbon.rs done
32 ceh12.f CEH12 FUNCTION True False src/math/ceh12.rs done
33 change.f CHANGE SUBROUTINE False BASICS|ATOMIC|MODELQ READBF|STEQEQ moldat|ATOMIC|COMFH1|hmolab|ITERAT|PPAPAR|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar PFFE|LINEQS|RATMAT|PARTF|RUSSEL|REFLEV|STEQEQ|MPARTF|READBF|PFCNO|OPFRAC|PFHEAV|MOLEQ|PFSPEC|SABOLF|PFNI|LEVSOL True pending
34 chckse.f CHCKSE SUBROUTINE False BASICS|ATOMIC|MODELQ SABOLF moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|SABOLF|PFNI|MPARTF True pending
35 chctab.f CHCTAB SUBROUTINE False BASICS|MODELQ|abntab MODELQ|abntab|BASICS True src/math/chctab.rs done
36 cheav.f CHEAV FUNCTION False BASICS|ATOMIC CHEAVJ|QUIT ATOMIC|BASICS CHEAVJ|QUIT True src/math/cheav.rs done
37 cheavj.f CHEAVJ FUNCTION False BASICS|ATOMIC QUIT ATOMIC|BASICS QUIT True src/math/cheavj.rs done
38 cia_h2h.f CIA_H2H SUBROUTINE False LOCATE|IF IF|LOCATE True pending
39 cia_h2h2.f CIA_H2H2 SUBROUTINE False LOCATE|IF IF|LOCATE True pending
40 cia_h2he.f CIA_H2HE SUBROUTINE False LOCATE|IF IF|LOCATE True pending
41 cia_hhe.f CIA_HHE SUBROUTINE False LOCATE|IF IF|LOCATE True pending
42 cion.f CION FUNCTION True False src/math/cion.rs done
43 ckoest.f CKOEST FUNCTION True BASICS BASICS False src/math/ckoest.rs done
44 colh.f COLH SUBROUTINE False BASICS|ATOMIC|MODELQ BUTLER|IRC|CSPEC|CEH12 ATOMIC|MODELQ|BASICS SZIRC|CSPEC|CEH12|BUTLER|EXPO|EINT|EXPINX|IRC|QUIT False src/math/colh.rs done
45 colhe.f COLHE SUBROUTINE False BASICS|ATOMIC CSPEC|COLLHE|CHEAV|IRC ATOMIC|BASICS SZIRC|CSPEC|CHEAVJ|EXPO|CHEAV|EINT|EXPINX|IRC|COLLHE|QUIT False src/math/colhe.rs done
46 colis.f COLIS SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|CTRTEMP CSPEC|CION|YLINTP|COLHE|HCTION|IRC|COLH CTIon|ATOMIC|MODELQ|BASICS|CTRTEMP|ODFPAR CHEAVJ|CEH12|EXPO|COLHE|CHEAV|EINT|HCTION|EXPINX|COLLHE|SZIRC|CSPEC|CION|YLINTP|BUTLER|IRC|COLH|QUIT False pending
47 collhe.f COLLHE SUBROUTINE True False src/math/collhe.rs done
48 column.f COLUMN SUBROUTINE False BASICS|MODELQ|relcor relcor|MODELQ|BASICS True src/math/column.rs done
49 compt0.f COMPT0 SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|auxcbc auxcbc|MODELQ|ALIPAR|ITERAT|BASICS False src/math/compt0.rs done
50 comset.f COMSET SUBROUTINE False BASICS|MODELQ|comgfs|auxcbc ANGSET comgfs|MODELQ|auxcbc|BASICS GAULEG|ANGSET False src/math/comset.rs done
51 concor.f CONCOR SUBROUTINE False BASICS|MODELQ CONOUT|TEMCOR moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2 GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|LOCATE|IF|STARK0|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|TEMCOR|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
52 conout.f CONOUT SUBROUTINE False BASICS|MODELQ|ALIPAR|CUBCON CONVEC|MEANOP|MEANOPT|OPACF0 moldat|CONVOUT|COMFH1|RAYSCT|quasun|entrop|MODELQ|ALIPAR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|tdedge|CUBCON|ioniz2 GFREE0|LAGRAN|LINEQS|TRMDER|DOPGAM|INTXEN|ENTENE|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|RHOEOS|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
53 conref.f CONREF SUBROUTINE False BASICS|MODELQ|ARRAY1|CUBCON|imucnn CONVEC|CONOUT|CONVC1|ELDENS|TDPINI|WNSTOR|STEQEQ moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|imucnn|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2 GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|CONVC1|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|TDPINI|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
54 contmd.f CONTMD SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR|CUBCON|PRSAUX CONVEC|MEANOP|CONOUT|HESOL6|WNSTOR|STEQEQ|CUBIC|OPACF0 moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|PRSAUX|irwint|terden|PFSTDS|tdedge|CUBCON|ioniz2 GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|HESOL6|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|MATINV|STARKA|CUBIC|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
55 contmp.f CONTMP SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR|CUBCON|ichndm CONVEC|MEANOP|CONOUT|ELDENS|RHOEOS|MEANOPT|WNSTOR|STEQEQ|CUBIC|OPACF0 moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ichndm|tdedge|CUBCON|ioniz2 GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|CUBIC|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
56 convc1.f CONVC1 SUBROUTINE False BASICS|CUBCON TRMDRT|TRMDER adiaba|moldat|CC|CONVOUT|derdif|ATOMIC|COMFH1|tdflag|THERM|hmolab|TABLTD|entrop|eospar|BASICS|MODELQ|irwint|terden|PFSTDS|tdedge|CUBCON|ioniz2|pfoptb|adchar PFFE|SETTRM|LINEQS|TRMDER|PARTF|ELDENS|RUSSEL|RHOEOS|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|PFNI False pending
57 convec.f CONVEC SUBROUTINE False BASICS|CUBCON TRMDRT|TRMDER adiaba|moldat|CC|CONVOUT|derdif|ATOMIC|COMFH1|tdflag|THERM|hmolab|TABLTD|entrop|eospar|BASICS|MODELQ|irwint|terden|PFSTDS|tdedge|CUBCON|ioniz2|pfoptb|adchar PFFE|SETTRM|LINEQS|TRMDER|PARTF|ELDENS|RUSSEL|RHOEOS|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|PFNI False pending
58 coolrt.f COOLRT SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|COOLCO OPACFA|RTEFR1 COOLCO|ATOMIC|SURFEX|ITERAT|comgfs|EXTINT|auxcbc|ODFPAR|eospar|MODELQ|BASICS|ALIPAR|OPTDPT|ARRAY1|AUXRTE CIA_H2H|CROSS|CROSSD|RTEDF1|RTECF1|DOPGAM|RTECF0|MINV3|RTESOL|OPACFA|MATINV|GAMSP|SFFHMI|CIA_H2HE|H2MINUS|RTEFE2|RTEDF2|FFCROS|YLINTP|OPADD|CIA_HHE|PRD|SGMER1|DWNFR1|LOCATE|IF|GAMI|RTEFR1|CIA_H2H2 True pending
59 corrwm.f CORRWM SUBROUTINE False BASICS|ATOMIC|MODELQ QUIT MODELQ|ATOMIC|BASICS QUIT True pending
60 cross.f CROSS FUNCTION False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS False src/math/cross.rs done
61 crossd.f CROSSD FUNCTION False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS False src/math/cross.rs done
62 cspec.f CSPEC SUBROUTINE False BASICS|ATOMIC QUIT ATOMIC|BASICS QUIT False src/math/cspec.rs done
63 ctdata.f CTDATA BLOCK DATA False CTIon|CTRecomb CTIon|CTRecomb False src/math/ctdata.rs done
64 cubic.f CUBIC SUBROUTINE False BASICS|CUBCON CUBCON|BASICS False src/math/cubic.rs done
65 dielrc.f DIELRC SUBROUTINE True False src/math/dielrc.rs done
66 dietot.f DIETOT SUBROUTINE False BASICS|ATOMIC|MODELQ DIELRC MODELQ|ATOMIC|BASICS DIELRC True pending
67 divstr.f DIVSTR SUBROUTINE False BASICS|MODELQ MODELQ|BASICS False src/math/divstr.rs done
68 dmder.f DMDER SUBROUTINE False BASICS|ATOMIC|MODELQ|DEPTDR MODELQ|DEPTDR|ATOMIC|BASICS False src/math/dmder.rs done
69 dmeval.f DMEVAL SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ARRAY1 ARRAY1|ATOMIC|MODELQ|ITERAT|BASICS True src/math/dmeval.rs done
70 dopgam.f DOPGAM SUBROUTINE False BASICS|ATOMIC|MODELQ GAMSP MODELQ|ATOMIC|BASICS GAMSP False src/math/dopgam.rs done
71 dwnfr.f DWNFR SUBROUTINE False BASICS|MODELQ MODELQ|BASICS False src/math/dwnfr.rs done
72 dwnfr0.f DWNFR0 SUBROUTINE False BASICS|MODELQ MODELQ|BASICS False src/math/dwnfr0.rs done
73 dwnfr1.f DWNFR1 SUBROUTINE False BASICS|MODELQ MODELQ|BASICS False src/math/dwnfr1.rs done
74 eint.f EINT SUBROUTINE True EXPINX|EXPO EXPINX|EXPO False src/math/expint.rs done
75 elcor.f ELCOR SUBROUTINE False BASICS|ATOMIC|MODELQ|ADCHAR MOLEQ|STATE|WNSTOR|STEQEQ moldat|ADCHAR|ATOMIC|COMFH1|hmolab|ITERAT|PPAPAR|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar PFFE|LINEQS|RATMAT|PARTF|RUSSEL|REFLEV|STEQEQ|MPARTF|STATE|PFCNO|WN|OPFRAC|PFHEAV|MOLEQ|PFSPEC|WNSTOR|SABOLF|PFNI|LEVSOL True pending
76 eldenc.f ELDENC SUBROUTINE False BASICS|MODELQ|ATOMIC|eletab|hmolab|eospar RHONEN|STATE|MOLEQ moldat|ATOMIC|COMFH1|eletab|hmolab|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar PFFE|LINEQS|PARTF|RHONEN|ELDENS|RUSSEL|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|PFHEAV|MOLEQ|PFSPEC|PFNI True pending
77 eldens.f ELDENS SUBROUTINE False BASICS|MODELQ|ATOMIC|terden|eospar LINEQS|MOLEQ|ENTENE|MPARTF|STATE moldat|ATOMIC|COMFH1|hmolab|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar PFFE|LINEQS|PFCNO|PARTF|OPFRAC|RUSSEL|PFHEAV|MOLEQ|ENTENE|PFSPEC|PFNI|MPARTF|STATE True pending
78 emat.f EMAT SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR ARRAY1|ATOMIC|MODELQ|ALIPAR|BASICS False src/math/emat.rs done
79 entene.f ENTENE SUBROUTINE False BASICS|ATOMIC|MODELQ MPARTF MODELQ|moldat|ATOMIC|BASICS MPARTF False src/math/entene.rs done
80 erfcin.f ERFCIN FUNCTION True ERFCX ERFCX False src/math/erfcx.rs done
81 erfcx.f ERFCX FUNCTION True False src/math/erfcx.rs done
82 expint.f EXPINT FUNCTION True False src/math/expint.rs done
83 expinx.f EXPINX SUBROUTINE True False src/math/expint.rs done
84 expo.f EXPO FUNCTION True False src/math/expo.rs done
85 ffcros.f FFCROS FUNCTION True False src/math/ffcros.rs done
86 gami.f GAMI FUNCTION True False src/math/gami.rs done
87 gamsp.f GAMSP SUBROUTINE True BASICS BASICS False src/math/gamsp.rs done
88 gauleg.f GAULEG SUBROUTINE True False src/math/gauleg.rs done
89 gaunt.f GAUNT FUNCTION True False src/math/gaunt.rs done
90 getlal.f GETLAL SUBROUTINE False BASICS|quasun|calphatd|callarda|callardg|callardb|callardc quasun|calphatd|BASICS|callardb|callardc|callarda|callardg True src/math/getlal.rs done
91 getwrd.f GETWRD SUBROUTINE True False src/math/getwrd.rs done
92 gfree0.f GFREE0 SUBROUTINE False BASICS|MODELQ MODELQ|BASICS False src/math/gfree.rs done
93 gfree1.f GFREE1 FUNCTION False BASICS|MODELQ MODELQ|BASICS False src/math/gfree.rs done
94 gfreed.f GFREED SUBROUTINE False BASICS|MODELQ MODELQ|BASICS False src/math/gfree.rs done
95 ghydop.f GHYDOP SUBROUTINE False BASICS|MODELQ|ATOMIC|intcfg intcfg|ATOMIC|MODELQ|BASICS False src/math/ghydop.rs done
96 gntk.f GNTK FUNCTION True False src/math/gntk.rs done
97 gomini.f GOMINI SUBROUTINE False BASICS|MODELQ|intcfg intcfg|MODELQ|BASICS True src/math/gomini.rs done
98 grcor.f GRCOR SUBROUTINE True False src/math/grcor.rs done
99 greyd.f GREYD SUBROUTINE False BASICS|MODELQ|ATOMIC|ALIPAR MEANOP|RHONEN|STEQEQ|WNSTOR|OPACF0 moldat|ATOMIC|COMFH1|hmolab|ITERAT|RAYSCT|PPAPAR|ODFPAR|quasun|entrop|eospar|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|RHONEN|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|CIA_H2H|OPCTAB|PFFE|ELDENS|REFLEV|STARKA|INTHYD|OPADD|WNSTOR|SGMER1|CIA_HHE True pending
100 gridp.f GRIDP SUBROUTINE True BASICS BASICS False src/math/gridp.rs done
101 h2minus.f H2MINUS SUBROUTINE False BASICS LOCATE BASICS LOCATE True pending
102 hction.f HCTION FUNCTION False CTIon|CTRTEMP CTIon|CTRTEMP False src/math/ctdata.rs done
103 hctrecom.f HCTRECOM FUNCTION False CTRTEMP|CTRecomb CTRTEMP|CTRecomb False src/math/ctdata.rs done
104 hedif.f HEDIF SUBROUTINE False BASICS|MODELQ|ATOMIC|hediff hediff|ATOMIC|MODELQ|BASICS True src/math/hedif.rs done
105 hephot.f HEPHOT FUNCTION True False src/math/hephot.rs done
106 hesol6.f HESOL6 SUBROUTINE False BASICS|MODELQ|PRSAUX MATINV PRSAUX|MODELQ|BASICS MATINV False src/math/hesol6.rs done
107 hesolv.f HESOLV SUBROUTINE False BASICS|MODELQ|PRSAUX MATINV|RHONEN|WNSTOR|STEQEQ moldat|ATOMIC|COMFH1|hmolab|ITERAT|PPAPAR|entrop|eospar|MODELQ|BASICS|PRSAUX|irwint|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar PFFE|LINEQS|RATMAT|PARTF|RHONEN|ELDENS|RUSSEL|REFLEV|MATINV|ENTENE|STEQEQ|MPARTF|STATE|PFCNO|WN|OPFRAC|PFHEAV|MOLEQ|PFSPEC|WNSTOR|SABOLF|PFNI|LEVSOL True pending
108 hidalg.f HIDALG FUNCTION True False src/math/hidalg.rs done
109 ijali2.f IJALI2 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR QUIT MODELQ|ODFPAR|ATOMIC|BASICS QUIT True pending
110 ijalis.f IJALIS SUBROUTINE False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS True pending
111 incldy.f INCLDY SUBROUTINE False BASICS|ATOMIC|MODELQ RATMAT|WNSTOR|SABOLF|LEVSOL|QUIT moldat|ATOMIC|MODELQ|BASICS|irwint|ITERAT|PFSTDS|pfoptb PFFE|LINEQS|PFCNO|RATMAT|PARTF|WN|OPFRAC|REFLEV|PFHEAV|PFSPEC|WNSTOR|SABOLF|PFNI|MPARTF|LEVSOL|QUIT True pending
112 indexx.f INDEXX SUBROUTINE True False src/math/indexx.rs done
113 inicom.f INICOM SUBROUTINE False BASICS|ATOMIC|MODELQ|comgfs MODELQ|comgfs|ATOMIC|BASICS False src/math/inicom.rs done
114 inifrc.f INIFRC SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ijflar INDEXX ijflar|ATOMIC|MODELQ|ODFPAR|BASICS INDEXX True pending
115 inifrs.f INIFRS SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR QUIT|INDEXX MODELQ|ODFPAR|ATOMIC|BASICS QUIT|INDEXX True pending
116 inifrt.f INIFRT SUBROUTINE False BASICS|ATOMIC|MODELQ|ijflar INDEXX MODELQ|ijflar|ATOMIC|BASICS INDEXX True pending
117 inilam.f INILAM SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR DIETOT|STEQEQ|ELCOR|OPACF1|RATES1|SABOLF|RYBHEQ|ODFMER|RTEFR1|RTECOM|RHOEOS|TDPINI|VISINI|CONCOR|COLIS|OPAINI|WNSTOR|OSCCOR|COMSET|OUTPUT moldat|CONVOUT|COMFH1|SURFEX|ITERAT|RAYSCT|comgfs|PPAPAR|callardc|quasun|entrop|MODELQ|ALIPAR|OPTDPT|callardg|POPSTR|pfoptb|adchar|rybpgs|grdpra|adiaba|ADCHAR|calphatd|ATOMIC|CC|derdif|tdflag|THERM|hmolab|callarda|TABLTD|EXTINT|ipricr|callardb|auxcbc|ODFPAR|CTIon|eospar|BASICS|intcfg|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2|AUXRTE GFREE0|CEH12|CONOUT|ODFHST|INTXEN|ENTENE|LEVGRP|QUASIM|H2MINUS|RTEDF2|PFCNO|GFREE1|WN|PROFSP|TRMDRT|IRC|LEVSOL|PARTF|CROSSD|RTEDF1|INTLEM|RTECOM|GAMSP|CION|RAYLEIGH|MOLEQ|LOCATE|STARK0|IF|LINPRO|CIA_H2H2|QUIT|CHEAVJ|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|CHEAV|SFFHMI|EXPINX|COLLHE|TEMCOR|YINT|RTEFE2|TRIDAG|BUTLER|ALLARD|ROSSTD|PFNI|CIA_H2H|ODFMER|PFFE|RHOEOS|MATINV|VISINI|EXPO|STARKA|INTHYD|OPADD|PRSENT|ODFHYD|OPAINI|MEANOPT|CIA_HHE|SGMER1|LAGRAN|LINEQS|RATMAT|TRMDER|DOPGAM|PGSET|RTECMC|STEQEQ|CIA_H2HE|ANGSET|SZIRC|RATES1|DWNFR0|PRD|RYBHEQ|INDEXX|OPACF0|RTEFR1|OPACT1|MEANOP|CROSS|RTECF0|VOIGT|DIVSTR|EINT|COLIS|MPARTF|STATE|OPFRAC|PFSPEC|OSCCOR|DWNFR1|SGMER0|UBETA|ALLARDT|COLHE|DIETOT|ELCOR|LYMLIN|GAULEG|OPACF1|FFCROS|YLINTP|PFHEAV|SABOLF|OPCTAB|CONVEC|RTECF1|ELDENS|REFLEV|TDPINI|CONCOR|DIELRC|HCTION|CSPEC|WNSTOR|COMSET|COLH|GAMI|OUTPUT False pending
118 initia.f INITIA SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|freqcl|STRPAR|INUNIT SIGK|CHANGE|DOPGAM|OPADD0|TABINT|INPDIS|DMDER|LTEGRD|NSTPAR|RDATA|INIFRS|INPMOD|LINSET|INIFRC|INTERP|CORRWM|SIGAVE|GOMINI|RAYINI|NSTOUT|CHCTAB|LEVSET|INIFRT|OPAHST|STATE|IROSET|LTEGR|READBF|RDATAX|SRTFRQ|ODFSET|RTEANG|ODFHYS|TRAINI|LINSPL|TABINI|QUIT CONVOUT|eletab|ITERAT|RAYSCT|STFCR|MODELQ|ALIPAR|OPTDPT|DEPTDR|adchar|derdif|ATOMIC|deridt|STRPAR|THERM|hmolab|temlim|ipricr|FLXAUX|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|freqcl|CUBCON|ioniz2|AUXRTE|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|abntab|COLKUR|quasun|ifpzpa|TOPB|entrop|callardg|POPSTR|imodlc|hediff|pfoptb|adiaba|calphatd|CC|FACTRS|tdflag|callarda|TABLTD|imucnn|INUNIT|EXTINT|callardb|intcff|TOTJHK|auxcbc|relcor|icnrsp|LINED|terden|ichndm|ijflar|tdedge GFREE0|KURUCZ|CONOUT|GREYD|GRIDP|INPDIS|DMDER|INTXEN|ENTENE|LEVGRP|BKHSGO|QUASIM|H2MINUS|RTEDF2|PFCNO|GFREE1|XENINI|WN|INPMOD|COLUMN|PROFSP|TRMDRT|EXPINT|LEVSOL|NSTOUT|GAUNT|CHCTAB|PARTF|INTLEM|CROSSD|RTEDF1|GAMSP|INIFRT|IJALI2|INKUL|RDATAX|RAYLEIGH|ZMRHO|ERFCIN|MOLEQ|TRAINI|LINSPL|IROSET|TABINI|LOCATE|QUIT|IF|STARK0|LINPRO|CIA_H2H2|CONTMP|CHANGE|HIDALG|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|LTEGRD|NSTPAR|SFFHMI|YINT|RTEFE2|HEPHOT|GRCOR|ALLARD|VERN16|INIFRC|PFNI|CIA_H2H|VERN26|IJALIS|CONTMD|LEVCD|PFFE|SBFHMI|MATINV|RHOEOS|STARKA|CUBIC|LTEGR|INTHYD|GETWRD|READBF|SRTFRQ|OPADD|PRSENT|GETLAL|OPAINI|MEANOPT|CIA_HHE|SGMER1|REIMAN|SIGAVE|CORRWM|VOIGTE|LAGRAN|SIGK|TOPBAS|LINEQS|RATMAT|TRMDER|DOPGAM|TABINT|STEQEQ|VERN18|CIA_H2HE|RDATA|VERN20|INIFRS|DWNFR0|QUARTC|NEWDM|PRD|OPACF0|INDEXX|RAYSET|INTERP|BETAH|RTEFR1|GOMINI|RADTOT|OPACT1|MEANOP|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|LEVSET|ROSSOP|CKOEST|TEMPER|MPARTF|STATE|TLOCAL|ODFSET|RTEANG|OPFRAC|PSOLVE|PFSPEC|ODFHYS|PROFIL|DWNFR1|SGMER0|UBETA|INCLDY|HESOL6|OPADD0|ALLARDT|SGHE12|SPSIGK|LYMLIN|GAULEG|OPACF1|LINSET|YLINTP|FFCROS|PFHEAV|SABOLF|ERFCX|OPCTAB|OPDATA|CONVEC|RAYINI|RTECF1|ELDENS|LEMINI|REFLEV|TDPINI|ODFFR|OPAHST|HESOLV|SBFHE1|CARBON|THIS|NEWDMT|VERNER|WNSTOR|GAMI True pending
119 inkul.f INKUL SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|LINED|COLKUR ATOMIC|MODELQ|ODFPAR|LINED|COLKUR|BASICS True pending
120 inpdis.f INPDIS SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|relcor COLUMN|GRCOR|THIS ATOMIC|MODELQ|BASICS|ALIPAR|ITERAT|ODFPAR|relcor COLUMN|GRCOR|THIS True pending
121 inpmod.f INPMOD SUBROUTINE False BASICS|ATOMIC|MODELQ|eospar INCLDY|KURUCZ|RATMAT|MOLEQ|WNSTOR|SABOLF|LEVSOL|QUIT moldat|ATOMIC|COMFH1|hmolab|ITERAT|temlim|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar INCLDY|KURUCZ|LINEQS|RATMAT|RUSSEL|ENTENE|PFCNO|WN|PFHEAV|SABOLF|PFNI|LEVSOL|PFFE|PARTF|RHONEN|ELDENS|REFLEV|MPARTF|STATE|OPFRAC|MOLEQ|PFSPEC|WNSTOR|QUIT True pending
122 interp.f INTERP SUBROUTINE True BASICS BASICS False src/math/interp.rs done
123 inthyd.f INTHYD SUBROUTINE False BASICS|MODELQ DIVSTR|YINT|STARKA MODELQ|BASICS DIVSTR|YINT|STARKA False src/math/inthyd.rs done
124 intlem.f INTLEM SUBROUTINE False BASICS|MODELQ INTHYD MODELQ|BASICS DIVSTR|INTHYD|YINT|STARKA False src/math/intlem.rs done
125 intxen.f INTXEN SUBROUTINE False BASICS|MODELQ YINT MODELQ|BASICS YINT False src/math/intxen.rs done
126 irc.f IRC SUBROUTINE True SZIRC|EXPINX SZIRC|EXPO|EINT|EXPINX False src/math/irc.rs done
127 iroset.f IROSET SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|LINED QUIT|VOIGTE|IJALI2|INKUL|LEVCD ATOMIC|MODELQ|BASICS|ODFPAR|LINED|COLKUR WN|QUIT|VOIGTE|IJALI2|INDEXX|INKUL|LEVCD True pending
128 kurucz.f KURUCZ SUBROUTINE False BASICS|ATOMIC|MODELQ|temlim RATMAT|RHONEN|MOLEQ|WNSTOR|SABOLF|LEVSOL|QUIT moldat|ATOMIC|COMFH1|hmolab|temlim|ITERAT|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar PFFE|LINEQS|RATMAT|PARTF|RHONEN|ELDENS|RUSSEL|REFLEV|ENTENE|MPARTF|STATE|PFCNO|WN|OPFRAC|PFHEAV|MOLEQ|PFSPEC|WNSTOR|SABOLF|PFNI|LEVSOL|QUIT True pending
129 lagran.f LAGRAN SUBROUTINE True False src/math/interpolate.rs done
130 laguer.f LAGUER SUBROUTINE False True src/math/laguer.rs done
131 lemini.f LEMINI SUBROUTINE False BASICS|MODELQ MODELQ|BASICS True pending
132 levcd.f LEVCD SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|COLKUR WN|QUIT|INDEXX ATOMIC|MODELQ|ODFPAR|COLKUR|BASICS WN|QUIT|INDEXX True pending
133 levgrp.f LEVGRP SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT MODELQ|ATOMIC|ITERAT|BASICS False src/math/levgrp.rs done
134 levset.f LEVSET SUBROUTINE False BASICS|ATOMIC|MODELQ QUIT MODELQ|ATOMIC|BASICS QUIT False src/math/levset.rs done
135 levsol.f LEVSOL SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT LINEQS ATOMIC|MODELQ|ITERAT|BASICS LINEQS False src/math/levsol.rs done
136 lineqs.f LINEQS SUBROUTINE True BASICS BASICS False src/math/lineqs.rs done
137 linpro.f LINPRO SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|quasun INTLEM|DOPGAM|VOIGT|PROFSP|DIVSTR|INTXEN|STARKA|STARK0 quasun|moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|ODFPAR|pfoptb LAGRAN|PFFE|INTLEM|PARTF|DOPGAM|VOIGT|DIVSTR|INTXEN|GAMSP|STARKA|MPARTF|INTHYD|YINT|PFCNO|OPFRAC|PROFSP|PFHEAV|PFSPEC|SABOLF|PFNI|STARK0|UBETA False pending
138 linsel.f LINSEL SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR QUIT|OPAINI|OPACF1|RTEFR1 moldat|calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|irwint|ALIPAR|OPTDPT|PFSTDS|callardg|pfoptb|AUXRTE LAGRAN|GHYDOP|DOPGAM|MINV3|RTESOL|INTXEN|ALLARDT|LEVGRP|SFFHMI|CIA_H2HE|YINT|QUASIM|LYMLIN|H2MINUS|RTEDF2|RTEFE2|OPACF1|PFCNO|GFREE1|WN|DWNFR0|PROFSP|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PRD|PFNI|CIA_H2H|OPCTAB|LOCATE|RTEFR1|PFFE|OPACT1|CROSS|PARTF|INTLEM|CROSSD|RTEDF1|IF|VOIGT|RTECF1|RTECF0|REFLEV|MATINV|DIVSTR|GAMSP|STARKA|MPARTF|LINPRO|INTHYD|GAMI|RAYLEIGH|OPFRAC|OPADD|OPAINI|PFSPEC|WNSTOR|CIA_HHE|SGMER1|DWNFR1|SGMER0|STARK0|UBETA|QUIT|CIA_H2H2 True pending
139 linset.f LINSET SUBROUTINE False BASICS|ATOMIC|MODELQ IJALIS|DIVSTR|STARKA|PROFIL|STARK0|QUIT quasun|moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb LAGRAN|PFFE|PARTF|VOIGT|DIVSTR|STARKA|MPARTF|PFCNO|OPFRAC|PROFSP|PFHEAV|STARK0|PFSPEC|SABOLF|PFNI|PROFIL|IJALIS|UBETA|QUIT True pending
140 linspl.f LINSPL SUBROUTINE False BASICS|ATOMIC|MODELQ PROFIL quasun|moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb LAGRAN|PFFE|PARTF|VOIGT|DIVSTR|STARKA|MPARTF|PFCNO|OPFRAC|PROFSP|PFHEAV|PFSPEC|SABOLF|PFNI|PROFIL|STARK0|UBETA False src/math/linspl.rs done
141 locate.f LOCATE SUBROUTINE True False src/math/locate.rs done
142 ltegr.f LTEGR SUBROUTINE False BASICS|ATOMIC|MODELQ CONOUT|WNSTOR|ROSSOP|STEQEQ|INTERP|CONTMP|QUIT moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ichndm|tdedge|CUBCON|ioniz2 GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|INTERP|EXPINT|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|ROSSOP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|CONTMP|STARK0|IF|QUIT|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|CUBIC|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
143 ltegrd.f LTEGRD SUBROUTINE False BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX|CUBCON|TOTJHK RADTOT|CONOUT|GREYD|ELDENS|STEQEQ|ZMRHO|NEWDM|NEWDMT|PSOLVE|WNSTOR|HESOLV|TEMPER|INTERP|CONTMD|QUIT CONVOUT|ITERAT|RAYSCT|MODELQ|ALIPAR|OPTDPT|adchar|derdif|ATOMIC|THERM|hmolab|ipricr|FLXAUX|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|CUBCON|ioniz2|AUXRTE|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|quasun|entrop|callardg|POPSTR|pfoptb|adiaba|calphatd|CC|FACTRS|tdflag|callarda|TABLTD|EXTINT|callardb|TOTJHK|auxcbc|terden|tdedge GFREE0|CONOUT|GREYD|GRIDP|INTXEN|ENTENE|LEVGRP|QUASIM|H2MINUS|RTEDF2|PFCNO|GFREE1|WN|PROFSP|TRMDRT|LEVSOL|PARTF|INTLEM|CROSSD|RTEDF1|GAMSP|RAYLEIGH|ZMRHO|ERFCIN|MOLEQ|LOCATE|IF|STARK0|QUIT|LINPRO|CIA_H2H2|SETTRM|GHYDOP|MINV3|RUSSEL|RTESOL|SFFHMI|YINT|RTEFE2|ALLARD|PFNI|CIA_H2H|CONTMD|PFFE|MATINV|RHOEOS|STARKA|CUBIC|INTHYD|OPADD|PRSENT|OPAINI|MEANOPT|CIA_HHE|SGMER1|LAGRAN|LINEQS|RATMAT|TRMDER|DOPGAM|STEQEQ|CIA_H2HE|DWNFR0|QUARTC|NEWDM|PRD|OPACF0|INTERP|BETAH|RTEFR1|RADTOT|OPACT1|MEANOP|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|TEMPER|MPARTF|STATE|TLOCAL|OPFRAC|PSOLVE|PFSPEC|DWNFR1|SGMER0|UBETA|HESOL6|ALLARDT|LYMLIN|OPACF1|FFCROS|YLINTP|PFHEAV|SABOLF|ERFCX|OPCTAB|CONVEC|RTECF1|ELDENS|REFLEV|TDPINI|HESOLV|NEWDMT|WNSTOR|GAMI True pending
144 lucy.f LUCY SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ITERAT|ALIPAR|ARRAY1 TDPINI|OPAINI|WNSTOR|SABOLF|STEQEQ|CONCOR|COLIS|ODFMER|ELCOR|OPACFL|RTEFR1 moldat|CONVOUT|COMFH1|SURFEX|ITERAT|RAYSCT|comgfs|PPAPAR|quasun|entrop|MODELQ|ALIPAR|OPTDPT|POPSTR|pfoptb|adchar|adiaba|ADCHAR|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|EXTINT|auxcbc|ODFPAR|CTIon|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2|AUXRTE GFREE0|LAGRAN|CONOUT|CEH12|LINEQS|RATMAT|TRMDER|ODFHST|DOPGAM|INTXEN|ENTENE|LEVGRP|STEQEQ|CIA_H2HE|H2MINUS|SZIRC|RTEDF2|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|INDEXX|IRC|LEVSOL|OPACFL|RTEFR1|MEANOP|OPACT1|CROSS|PARTF|INTLEM|CROSSD|RTEDF1|RTECF0|VOIGT|DIVSTR|GAMSP|EINT|COLIS|MPARTF|STATE|CION|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|SGMER0|STARK0|LOCATE|UBETA|LINPRO|IF|CIA_H2H2|CHEAVJ|QUIT|SETTRM|RUSSEL|MINV3|RTESOL|COLHE|CHEAV|SFFHMI|EXPINX|COLLHE|TEMCOR|ELCOR|YINT|RTEFE2|FFCROS|YLINTP|PFHEAV|BUTLER|SABOLF|PFNI|OPCTAB|CIA_H2H|ODFMER|CONVEC|PFFE|RTECF1|ELDENS|REFLEV|RHOEOS|TDPINI|MATINV|EXPO|CONCOR|STARKA|HCTION|INTHYD|CSPEC|OPADD|PRSENT|ODFHYD|OPAINI|MEANOPT|WNSTOR|SGMER1|CIA_HHE|COLH True pending
145 lymlin.f LYMLIN SUBROUTINE False BASICS|ATOMIC|MODELQ DIVSTR|STARK0|STARKA ATOMIC|MODELQ|BASICS DIVSTR|STARK0|STARKA True pending
146 matcon.f MATCON SUBROUTINE False BASICS|MODELQ|ARRAY1|CUBCON CONVEC adiaba|moldat|CC|CONVOUT|derdif|ATOMIC|COMFH1|tdflag|THERM|hmolab|TABLTD|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2|pfoptb|adchar CONVEC|PFFE|SETTRM|LINEQS|TRMDER|PARTF|ELDENS|RUSSEL|RHOEOS|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|PFNI False pending
147 matgen.f MATGEN SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR BPOP|EMAT|MATCON|BRTE|BHE|BRE|BREZ|BHED|SABOLF|BRTEZ|BHEZ moldat|CONVOUT|COMFH1|SURFEX|ITERAT|CMATZD|entrop|MODELQ|ALIPAR|pfoptb|adchar|adiaba|ADCHAR|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|auxcbc|ODFPAR|CTIon|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2 BPOPT|CHEAVJ|CEH12|LINEQS|SETTRM|RATMAT|TRMDER|RUSSEL|BPOPC|BRE|BREZ|ENTENE|BHED|COLHE|LEVGRP|CHEAV|EXPINX|COLLHE|SZIRC|PFCNO|YLINTP|BPOPF|TRMDRT|BHE|PFHEAV|BUTLER|SABOLF|PFNI|IRC|LEVSOL|BHEZ|CONVEC|PFFE|EMAT|CROSS|PARTF|ELDENS|BRTE|REFLEV|MATINV|RHOEOS|COMPT0|EXPO|EINT|HCTION|COLH|BPOPE|BRTEZ|COLIS|MPARTF|STATE|CSPEC|CION|BPOP|OPFRAC|PRSENT|MOLEQ|PFSPEC|SGMER1|DWNFR1|MATCON|QUIT False pending
148 matinv.f MATINV SUBROUTINE True BASICS BASICS False src/math/matinv.rs done
149 meanop.f MEANOP SUBROUTINE False BASICS|MODELQ|ATOMIC ATOMIC|MODELQ|BASICS False src/math/meanop.rs done
150 meanopt.f MEANOPT SUBROUTINE False BASICS|MODELQ OPCTAB ATOMIC|eospar|MODELQ|RAYSCT|BASICS OPCTAB|RAYLEIGH False src/math/meanopt.rs done
151 minv3.f MINV3 SUBROUTINE True False src/math/minv3.rs done
152 moleq.f MOLEQ SUBROUTINE False BASICS|MODELQ|ATOMIC|moldat|entrop|eospar|COMFH1|terden|hmolab|ioniz2|adchar MPARTF|RUSSEL moldat|entrop|ATOMIC|eospar|MODELQ|BASICS|COMFH1|terden|hmolab|ioniz2|adchar MPARTF|RUSSEL True pending
153 mpartf.f MPARTF SUBROUTINE False moldat moldat True src/math/mpartf.rs done
154 newdm.f NEWDM SUBROUTINE False BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX INTERP|HESOLV|TEMPER moldat|COMFH1|ITERAT|RAYSCT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|ATOMIC|FACTRS|tdflag|THERM|hmolab|TABLTD|FLXAUX|ODFPAR|eospar|BASICS|PRSAUX|irwint|terden|PFSTDS|tdedge|ioniz2 GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|QUARTC|PROFSP|OPACF0|INTERP|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|RHONEN|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|TEMPER|MPARTF|STATE|TLOCAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|PFFE|ELDENS|REFLEV|MATINV|RHOEOS|HESOLV|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
155 newdmt.f NEWDMT SUBROUTINE False BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX GRIDP|INTERP|HESOLV|TEMPER moldat|COMFH1|ITERAT|RAYSCT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|ATOMIC|FACTRS|tdflag|THERM|hmolab|TABLTD|FLXAUX|ODFPAR|eospar|BASICS|PRSAUX|irwint|terden|PFSTDS|tdedge|ioniz2 GFREE0|LAGRAN|LINEQS|RATMAT|GRIDP|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|QUARTC|PROFSP|OPACF0|INTERP|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|RHONEN|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|TEMPER|MPARTF|STATE|TLOCAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|PFFE|ELDENS|REFLEV|MATINV|RHOEOS|HESOLV|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
156 newpop.f NEWPOP SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT MODELQ|ATOMIC|ITERAT|BASICS True src/math/newpop.rs done
157 nstout.f NSTOUT SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR QUIT ATOMIC|MODELQ|ALIPAR|ODFPAR|ITERAT|BASICS QUIT True pending
158 nstpar.f NSTPAR SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|quasun|adiaba|ifpzpa|moldat|derdif|deridt|irwint|imucnn|temlim|freqcl|ichndm|ipricr|FLXAUX|hediff|icnrsp GETLAL|GETWRD|QUIT adiaba|moldat|derdif|ATOMIC|calphatd|deridt|ITERAT|imucnn|temlim|callarda|ipricr|callardb|FLXAUX|ODFPAR|callardc|icnrsp|quasun|ifpzpa|MODELQ|BASICS|irwint|ALIPAR|callardg|freqcl|ichndm|hediff GETLAL|GETWRD|QUIT True pending
159 odf1.f ODF1 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR ODFHST|DIVSTR|SIGK|DWNFR TOPB|ATOMIC|MODELQ|ODFPAR|BASICS SIGK|TOPBAS|GAUNT|HIDALG|ODFHST|SBFHMI|DIVSTR|CKOEST|SGHE12|SPSIGK|VERN18|SBFHE1|VERN20|YLINTP|HEPHOT|CARBON|VERNER|VERN16|DWNFR|REIMAN|VERN26|QUIT|OPDATA True pending
160 odffr.f ODFFR SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR QUIT MODELQ|ODFPAR|ATOMIC|BASICS QUIT False src/math/odffr.rs done
161 odfhst.f ODFHST SUBROUTINE False BASICS|MODELQ|ODFPAR ODFPAR|MODELQ|BASICS False src/math/odfhst.rs done
162 odfhyd.f ODFHYD SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR ODFHST|DIVSTR|INDEXX ATOMIC|MODELQ|ODFPAR|BASICS ODFHST|DIVSTR|INDEXX False src/math/odfhyd.rs done
163 odfhys.f ODFHYS SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR ODFFR|STARK0|IJALIS ATOMIC|MODELQ|BASICS|ODFPAR ODFFR|STARK0|IJALIS|QUIT False pending
164 odfmer.f ODFMER SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR ODFHYD ATOMIC|MODELQ|BASICS|ODFPAR ODFHYD|ODFHST|DIVSTR|INDEXX False src/math/odfmer.rs done
165 odfset.f ODFSET SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|STFCR IJALIS|QUIT STFCR|ATOMIC|MODELQ|ODFPAR|BASICS IJALIS|QUIT True pending
166 opacf0.f OPACF0 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|hmolab GFREE0|OPACT1|CROSS|CROSSD|DWNFR0|FFCROS|OPADD|WNSTOR|SABOLF|SGMER1|SFFHMI|DWNFR1|LINPRO moldat|ATOMIC|hmolab|RAYSCT|ODFPAR|quasun|eospar|MODELQ|BASICS|irwint|ALIPAR|PFSTDS|pfoptb GFREE0|LAGRAN|DOPGAM|INTXEN|SFFHMI|CIA_H2HE|YINT|H2MINUS|PFCNO|WN|DWNFR0|FFCROS|YLINTP|PROFSP|PFHEAV|SABOLF|PFNI|CIA_H2H|OPCTAB|STARK0|OPACT1|PFFE|CROSS|CROSSD|PARTF|INTLEM|IF|VOIGT|DIVSTR|GAMSP|STARKA|MPARTF|INTHYD|RAYLEIGH|OPFRAC|OPADD|PFSPEC|WNSTOR|SGMER1|CIA_HHE|DWNFR1|LOCATE|UBETA|LINPRO|CIA_H2H2 False pending
167 opacf1.f OPACF1 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|hmolab|ipricr OPACT1|LYMLIN|GHYDOP|CROSS|CROSSD|GFREE1|FFCROS|OPADD|SGMER1|PRD|SFFHMI|DWNFR1|QUASIM calphatd|ATOMIC|hmolab|RAYSCT|ITERAT|callarda|ipricr|callardb|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|callardg OPACT1|CIA_H2H|CROSS|GHYDOP|CROSSD|IF|DOPGAM|DIVSTR|GAMSP|ALLARDT|STARKA|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|GFREE1|RAYLEIGH|DWNFR1|FFCROS|YLINTP|OPADD|ALLARD|CIA_HHE|SGMER1|PRD|OPCTAB|LOCATE|STARK0|GAMI|CIA_H2H2 True pending
168 opacfa.f OPACFA SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|COOLCO CROSS|CROSSD|FFCROS|OPADD|PRD|SGMER1|SFFHMI|DWNFR1 COOLCO|ATOMIC|eospar|MODELQ|BASICS|ALIPAR|ITERAT|ODFPAR CROSS|CROSSD|IF|DOPGAM|GAMSP|SFFHMI|CIA_H2HE|H2MINUS|DWNFR1|FFCROS|YLINTP|OPADD|CIA_HHE|PRD|SGMER1|CIA_H2H|LOCATE|GAMI|CIA_H2H2 False pending
169 opacfd.f OPACFD SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|dsctva|rhoder|hmolab LYMLIN|CROSS|QUASIM|CROSSD|OPCTAB|GFREED|OPADD|FFCROS|SGMER1|PRD|SFFHMI|DWNFR1|OPACTD calphatd|ATOMIC|hmolab|ITERAT|callarda|RAYSCT|callardb|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|ALIPAR|rhoder|callardg|ARRAY1|dsctva CIA_H2H|CROSS|CROSSD|OPCTAB|GFREED|IF|DOPGAM|DIVSTR|GAMSP|ALLARDT|STARKA|SFFHMI|CIA_H2HE|QUASIM|OPACTD|LYMLIN|H2MINUS|RAYLEIGH|FFCROS|YLINTP|OPADD|ALLARD|CIA_HHE|SGMER1|PRD|DWNFR1|LOCATE|STARK0|GAMI|CIA_H2H2 True pending
170 opacfl.f OPACFL SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR CROSS|CROSSD|FFCROS|OPADD|SGMER1|SFFHMI|DWNFR1 ATOMIC|eospar|MODELQ|BASICS|ALIPAR|ODFPAR CIA_H2H|CROSS|CROSSD|FFCROS|YLINTP|OPADD|H2MINUS|CIA_HHE|SGMER1|SFFHMI|DWNFR1|LOCATE|IF|CIA_H2HE|CIA_H2H2 False pending
171 opact1.f OPACT1 SUBROUTINE False BASICS|MODELQ|ALIPAR|hmolab OPCTAB ATOMIC|eospar|MODELQ|BASICS|ALIPAR|hmolab|RAYSCT OPCTAB|RAYLEIGH False src/math/opact1.rs done
172 opactd.f OPACTD SUBROUTINE False BASICS|MODELQ|ALIPAR|ARRAY1|ITERAT|dsctva|rhoder|hmolab OPCTAB ATOMIC|eospar|MODELQ|BASICS|ALIPAR|rhoder|hmolab|ITERAT|RAYSCT|ARRAY1|dsctva OPCTAB|RAYLEIGH False src/math/opactd.rs done
173 opactr.f OPACTR SUBROUTINE False BASICS|MODELQ|ALIPAR|ATOMIC|dsctva|hmolab|grdpra OPACF1|ELDENS|PGSET|TDPINI|OPAINI|WNSTOR|SABOLF|STEQEQ|LEVSOL|RATMAL moldat|COMFH1|RAYSCT|ITERAT|PPAPAR|callardc|quasun|entrop|MODELQ|ALIPAR|callardg|POPSTR|rybpgs|pfoptb|adchar|grdpra|calphatd|ATOMIC|hmolab|callarda|ipricr|callardb|ODFPAR|eospar|BASICS|intcfg|irwint|terden|PFSTDS|dsctva|ioniz2 GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|PGSET|INTXEN|ENTENE|LEVGRP|STEQEQ|CIA_H2HE|QUASIM|H2MINUS|GFREE1|PFCNO|WN|DWNFR0|PROFSP|PRD|LEVSOL|OPACT1|CROSS|CROSSD|PARTF|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RATMAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|SGMER0|LOCATE|STARK0|IF|UBETA|CIA_H2H2|LINPRO|GHYDOP|RUSSEL|ALLARDT|SFFHMI|LYMLIN|TRIDAG|YINT|OPACF1|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PFNI|CIA_H2H|OPCTAB|PFFE|ELDENS|REFLEV|TDPINI|STARKA|INTHYD|OPADD|OPAINI|WNSTOR|CIA_HHE|SGMER1|GAMI False pending
174 opadd.f OPADD SUBROUTINE False BASICS|ATOMIC|MODELQ|eospar CROSS|H2MINUS|CIA_HHE|SFFHMI|CIA_H2H|CIA_H2HE|CIA_H2H2 ATOMIC|eospar|MODELQ|BASICS CROSS|IF|YLINTP|CIA_H2H2|CIA_HHE|SFFHMI|CIA_H2H|LOCATE|CIA_H2HE|H2MINUS False pending
175 opadd0.f OPADD0 SUBROUTINE False BASICS|ATOMIC|MODELQ QUIT MODELQ|ATOMIC|BASICS QUIT False src/math/opadd0.rs done
176 opahst.f OPAHST SUBROUTINE False BASICS|ODFPAR STARK0 ODFPAR|BASICS STARK0 True pending
177 opaini.f OPAINI SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR DWNFR0|REFLEV|WNSTOR|LEVGRP|SABOLF|SGMER0|LINPRO moldat|ATOMIC|ITERAT|ODFPAR|quasun|MODELQ|BASICS|irwint|ALIPAR|PFSTDS|pfoptb LAGRAN|DOPGAM|INTXEN|LEVGRP|YINT|PFCNO|WN|DWNFR0|PROFSP|PFHEAV|SABOLF|PFNI|PFFE|PARTF|INTLEM|VOIGT|REFLEV|DIVSTR|GAMSP|STARKA|MPARTF|INTHYD|OPFRAC|PFSPEC|WNSTOR|SGMER0|STARK0|UBETA|LINPRO False pending
178 opctab.f OPCTAB SUBROUTINE False BASICS|MODELQ RAYLEIGH ATOMIC|eospar|MODELQ|RAYSCT|BASICS RAYLEIGH False src/math/opctab.rs done
179 opdata.f OPDATA SUBROUTINE False TOPB TOPB True src/math/opdata.rs done
180 opfrac.f OPFRAC SUBROUTINE False pfoptb pfoptb True pending
181 osccor.f OSCCOR SUBROUTINE False BASICS|MODELQ|ITERAT MODELQ|ITERAT|BASICS True pending
182 outpri.f OUTPRI SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|grdpra OPACF1|ELDENC|WNSTOR|SABOLF|LEVSOL|RATMAL moldat|calphatd|ATOMIC|COMFH1|eletab|hmolab|RAYSCT|ITERAT|callarda|ipricr|callardb|ODFPAR|callardc|quasun|entrop|eospar|MODELQ|BASICS|intcfg|irwint|ALIPAR|terden|PFSTDS|callardg|ARRAY1|ioniz2|pfoptb|adchar|grdpra LINEQS|GHYDOP|DOPGAM|RUSSEL|ENTENE|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|OPACF1|GFREE1|PFCNO|WN|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PRD|PFNI|CIA_H2H|OPCTAB|LOCATE|LEVSOL|STARK0|OPACT1|PFFE|CROSS|CROSSD|PARTF|RHONEN|ELDENS|DIVSTR|GAMSP|STARKA|MPARTF|STATE|RATMAL|RAYLEIGH|OPFRAC|OPADD|MOLEQ|ELDENC|PFSPEC|WNSTOR|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 True pending
183 output.f OUTPUT SUBROUTINE False BASICS|MODELQ MODELQ|BASICS True src/math/output.rs done
184 partf.f PARTF SUBROUTINE False BASICS|irwint|PFSTDS PFFE|PFCNO|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF moldat|BASICS|irwint|pfoptb|PFSTDS PFFE|PFCNO|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF False pending
185 pfcno.f PFCNO SUBROUTINE True BASICS BASICS False src/math/pfcno.rs done
186 pffe.f PFFE SUBROUTINE True False src/math/pffe.rs done
187 pfheav.f PFHEAV SUBROUTINE False True pending
188 pfni.f PFNI SUBROUTINE True False src/math/pfni.rs done
189 pfspec.f PFSPEC SUBROUTINE True False src/math/pfspec.rs done
190 pgset.f PGSET SUBROUTINE False BASICS|ITERAT|MODELQ|rybpgs|grdpra TRIDAG grdpra|MODELQ|rybpgs|ITERAT|BASICS TRIDAG True pending
191 prchan.f PRCHAN SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT MODELQ|ATOMIC|ITERAT|BASICS True pending
192 prd.f PRD SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT DOPGAM|GAMI ATOMIC|MODELQ|ITERAT|BASICS GAMSP|DOPGAM|GAMI False src/math/prd.rs done
193 prdini.f PRDINI SUBROUTINE False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS False src/math/prdini.rs done
194 princ.f PRINC SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR CROSS|OPACF1|SABOLF|DWNFR|LINPRO moldat|calphatd|ATOMIC|hmolab|RAYSCT|ITERAT|callarda|ipricr|callardb|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|irwint|ALIPAR|PFSTDS|callardg|pfoptb LAGRAN|GHYDOP|DOPGAM|INTXEN|ALLARDT|SFFHMI|CIA_H2HE|UBETA|QUASIM|LYMLIN|H2MINUS|YINT|OPACF1|GFREE1|PFCNO|FFCROS|YLINTP|PROFSP|PFHEAV|ALLARD|SABOLF|PRD|DWNFR|PFNI|CIA_H2H|OPCTAB|LOCATE|STARK0|OPACT1|PFFE|CROSS|CROSSD|PARTF|INTLEM|VOIGT|DIVSTR|GAMSP|STARKA|MPARTF|INTHYD|RAYLEIGH|OPFRAC|OPADD|PFSPEC|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|LINPRO|CIA_H2H2 True pending
195 prnt.f PRNT SUBROUTINE False BASICS|ATOMIC|MODELQ SABOLF moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|SABOLF|PFNI|MPARTF True pending
196 profil.f PROFIL FUNCTION False BASICS|ATOMIC|MODELQ|quasun VOIGT|PROFSP|DIVSTR|STARKA|STARK0 quasun|moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb LAGRAN|PFFE|PFCNO|PARTF|PFNI|OPFRAC|VOIGT|PROFSP|PFHEAV|DIVSTR|PFSPEC|SABOLF|STARKA|MPARTF|STARK0|UBETA False src/math/profil.rs done
197 profsp.f PROFSP FUNCTION False BASICS|ATOMIC|MODELQ UBETA|VOIGT|SABOLF moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb LAGRAN|PFFE|PFCNO|PARTF|OPFRAC|VOIGT|PFHEAV|PFSPEC|SABOLF|PFNI|MPARTF|UBETA False pending
198 prsent.f PRSENT SUBROUTINE False tdflag|THERM|tdedge|TABLTD tdflag|THERM|tdedge|TABLTD True pending
199 psolve.f PSOLVE SUBROUTINE False BASICS|MODELQ MODELQ|BASICS False src/math/psolve.rs done
200 pzert.f PZERT SUBROUTINE False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS False src/math/pzert.rs done
201 pzeval.f PZEVAL SUBROUTINE False BASICS|MODELQ|ALIPAR|icnrsp CONREF|CONOUT moldat|CONVOUT|COMFH1|RAYSCT|ITERAT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|imucnn|TABLTD|ODFPAR|icnrsp|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2 GFREE0|LAGRAN|CONOUT|LINEQS|RATMAT|TRMDER|DOPGAM|CONREF|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|TRMDRT|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|CONVC1|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|CONVEC|PFFE|ELDENS|REFLEV|RHOEOS|TDPINI|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
202 pzevld.f PZEVLD SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1|ifpzpa|PRSAUX|DEPTDR|grdpra ifpzpa|ATOMIC|MODELQ|BASICS|PRSAUX|ALIPAR|ARRAY1|DEPTDR|grdpra False src/math/pzevld.rs done
203 quartc.f QUARTC SUBROUTINE False True src/math/quartc.rs done
204 quasim.f QUASIM SUBROUTINE False BASICS|ATOMIC|MODELQ|quasun ALLARD quasun|calphatd|ATOMIC|MODELQ|BASICS|callarda|callardg|callardb|callardc ALLARD|ALLARDT False pending
205 quit.f QUIT SUBROUTINE False True src/math/quit.rs done
206 radpre.f RADPRE SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR QUIT|OPACF1|RTEFR1|INDEXX calphatd|ATOMIC|SURFEX|hmolab|RAYSCT|ITERAT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|INDEXX|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|QUIT|CIA_H2H2 True pending
207 radtot.f RADTOT SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT|SURFEX|TOTJHK|OPTDPT TDPINI|OPAINI|OPACF1|RTEFR1 moldat|calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|TOTJHK|ODFPAR|callardc|auxcbc|quasun|eospar|MODELQ|BASICS|intcfg|irwint|ALIPAR|OPTDPT|PFSTDS|callardg|pfoptb|AUXRTE GFREE0|LAGRAN|GHYDOP|DOPGAM|MINV3|RTESOL|INTXEN|ALLARDT|LEVGRP|SFFHMI|CIA_H2HE|YINT|QUASIM|LYMLIN|H2MINUS|RTEDF2|RTEFE2|OPACF1|PFCNO|GFREE1|WN|DWNFR0|PROFSP|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PRD|PFNI|CIA_H2H|OPCTAB|LOCATE|RTEFR1|PFFE|OPACT1|CROSS|PARTF|INTLEM|CROSSD|RTEDF1|IF|VOIGT|RTECF1|RTECF0|REFLEV|MATINV|TDPINI|DIVSTR|GAMSP|STARKA|MPARTF|INTHYD|GAMI|RAYLEIGH|OPFRAC|OPADD|OPAINI|PFSPEC|WNSTOR|CIA_HHE|SGMER1|DWNFR1|SGMER0|STARK0|UBETA|LINPRO|CIA_H2H2 False pending
208 raph.f RAPH FUNCTION True False src/math/raph.rs done
209 rates1.f RATES1 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT ROSSTD|CROSS|OPACF1|RTEFR1 calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 False pending
210 ratmal.f RATMAL SUBROUTINE False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS False src/math/ratmal.rs done
211 ratmat.f RATMAT SUBROUTINE False BASICS|ATOMIC|MODELQ REFLEV ATOMIC|MODELQ|ITERAT|BASICS REFLEV False src/math/ratmat.rs done
212 ratsp1.f RATSP1 SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT ROSSTD|CROSS|OPACF1|RTEFR1 calphatd|ATOMIC|SURFEX|hmolab|ITERAT|RAYSCT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|ARRAY1|AUXRTE GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ROSSTD|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 True pending
213 rayini.f RAYINI SUBROUTINE False BASICS|MODELQ|ATOMIC RAYSET|RAYLEIGH ATOMIC|eospar|MODELQ|RAYSCT|BASICS RAYSET|RAYLEIGH True pending
214 rayleigh.f RAYLEIGH SUBROUTINE False BASICS|ATOMIC|MODELQ|eospar|RAYSCT ATOMIC|eospar|MODELQ|RAYSCT|BASICS False src/math/rayleigh.rs done
215 rayset.f RAYSET SUBROUTINE False BASICS|MODELQ MODELQ|BASICS False src/math/rayset.rs done
216 rdata.f RDATA SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|imodlc|STRPAR|INUNIT RDATAX|XENINI|LINSET|DOPGAM|LEMINI|QUIT quasun|moldat|ATOMIC|MODELQ|BASICS|STRPAR|irwint|ALIPAR|ITERAT|PFSTDS|INUNIT|imodlc|ODFPAR|pfoptb LAGRAN|PFFE|PARTF|DOPGAM|VOIGT|IJALIS|LEMINI|DIVSTR|GAMSP|STARKA|MPARTF|BKHSGO|RDATAX|PFCNO|XENINI|LINSET|OPFRAC|PROFSP|PFHEAV|PFSPEC|SABOLF|PFNI|PROFIL|STARK0|UBETA|QUIT True pending
217 rdatax.f RDATAX SUBROUTINE False BASICS|ATOMIC|MODELQ BKHSGO MODELQ|ATOMIC|BASICS BKHSGO True pending
218 readbf.f READBF SUBROUTINE False BASICS BASICS True src/math/readbf.rs done
219 rechck.f RECHCK SUBROUTINE False BASICS|ATOMIC|MODELQ OPACF1|RTEFR1 calphatd|ATOMIC|SURFEX|hmolab|RAYSCT|ITERAT|callarda|comgfs|EXTINT|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE GHYDOP|DOPGAM|MINV3|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|RTEDF2|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|RTEFR1|OPACT1|CROSS|CROSSD|RTEDF1|RTECF1|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 True pending
220 reflev.f REFLEV SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT MODELQ|ATOMIC|ITERAT|BASICS False src/math/reflev.rs done
221 reiman.f REIMAN FUNCTION True False src/math/reiman.rs done
222 resolv.f RESOLV SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR|ARRAY1|icnrsp CONOUT|PZERT|HESOL6|CONREF|PZEVAL|INILAM|ALIST2|STEQEQ|ELCOR|PZEVLD|LUCY|ALIST1|TIMING|COOLRT|OPACF1|ACCELP|RATES1|RECHCK|ROSSTD|PRD|RYBHEQ|PRINC|RAYSET|DMEVAL|RTEFR1|LINSEL|OUTPRI|CHCKSE|RTECOM|RADPRE|RATSP1|PRNT|RTECMU|TAUFR1|NEWPOP|OPAINI|RTEINT|ALISK2|OUTPUT CONVOUT|eletab|ITERAT|RAYSCT|MODELQ|ALIPAR|OPTDPT|DEPTDR|adchar|grdpra|ADCHAR|derdif|ATOMIC|COOLCO|THERM|hmolab|ipricr|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|dsctva|CUBCON|ioniz2|AUXRTE|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|quasun|ifpzpa|entrop|callardg|POPULS|POPSTR|pfoptb|rybpgs|adiaba|CC|calphatd|tdflag|TABLTD|imucnn|callarda|EXTINT|callardb|auxcbc|icnrsp|CTIon|terden|rhoder|ARRAY1|tdedge|CTRTEMP GFREE0|CEH12|CONOUT|ODFHST|INTXEN|ENTENE|ALIST2|LEVGRP|ALIFRK|LUCY|H2MINUS|QUASIM|RTEDF2|PFCNO|ACCELP|GFREE1|WN|RECHCK|PROFSP|TRMDRT|DWNFR|IRC|LEVSOL|PARTF|CROSSD|INTLEM|RTEDF1|CHCKSE|RTECOM|GAMSP|RATMAL|CION|RAYLEIGH|MOLEQ|NEWPOP|CONVC1|STARK0|IF|LOCATE|ALISK2|LINPRO|CIA_H2H2|QUIT|CHEAVJ|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|INILAM|CHEAV|SFFHMI|EXPINX|COLLHE|TEMCOR|PZEVLD|YINT|RTEFE2|TRIDAG|BUTLER|ROSSTD|ALLARD|PFNI|PRINC|CIA_H2H|ODFMER|PFFE|RHOEOS|MATINV|RATSP1|VISINI|EXPO|STARKA|INTHYD|OPADD|PRSENT|ODFHYD|ELDENC|OPAINI|MEANOPT|CIA_HHE|SGMER1|ALIFR3|RTEINT|LAGRAN|LINEQS|RATMAT|PZERT|TRMDER|DOPGAM|PGSET|RTECMC|CONREF|STEQEQ|CIA_H2HE|ANGSET|TIMING|SZIRC|RATES1|DWNFR0|PRD|RYBHEQ|OPACF0|RAYSET|INDEXX|DMEVAL|OPACFD|OPACFL|RTEFR1|MEANOP|LINSEL|OPACT1|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|EINT|MPARTF|STATE|COLIS|OPFRAC|TAUFR1|PFSPEC|OSCCOR|DWNFR1|SGMER0|UBETA|HESOL6|PZEVAL|ALLARDT|COLHE|DIETOT|ELCOR|LYMLIN|ALIST1|COOLRT|GAULEG|OPACF1|ALIFR1|FFCROS|YLINTP|PFHEAV|SABOLF|OPCTAB|CONVEC|OUTPRI|RTECF1|ELDENS|GFREED|REFLEV|RADPRE|TDPINI|OPACFA|CONCOR|DIELRC|HCTION|PRNT|OPACTD|CSPEC|WNSTOR|COMSET|COLH|GAMI|RTECMU|OUTPUT True pending
223 rhoeos.f RHOEOS FUNCTION False BASICS|MODELQ SETTRM|PRSENT MODELQ|BASICS|tdflag|THERM|TABLTD|tdedge SETTRM|PRSENT False pending
224 rhonen.f RHONEN SUBROUTINE False BASICS|MODELQ ELDENS moldat|ATOMIC|COMFH1|hmolab|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar PFFE|LINEQS|PFCNO|PARTF|OPFRAC|ELDENS|RUSSEL|PFHEAV|MOLEQ|ENTENE|PFSPEC|PFNI|MPARTF|STATE False pending
225 rhsgen.f RHSGEN SUBROUTINE False BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|CUBCON CONVEC|RATMAT|COMPT0|MATINV|SABOLF|LEVGRP|STATE adiaba|moldat|CC|ATOMIC|CONVOUT|derdif|COMFH1|tdflag|THERM|hmolab|TABLTD|ITERAT|auxcbc|entrop|eospar|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2|pfoptb|adchar CONVEC|PFFE|SETTRM|LINEQS|RATMAT|TRMDER|PARTF|ELDENS|RUSSEL|COMPT0|REFLEV|MATINV|RHOEOS|ENTENE|LEVGRP|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|SABOLF|PFNI False pending
226 rossop.f ROSSOP SUBROUTINE False BASICS|ATOMIC|MODELQ|ALIPAR MEANOP|ELDENS|STEQEQ|RHOEOS|MEANOPT|WNSTOR|OPACF0|EXPINT moldat|ATOMIC|COMFH1|tdflag|THERM|hmolab|ITERAT|TABLTD|RAYSCT|PPAPAR|ODFPAR|quasun|entrop|eospar|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|tdedge|POPSTR|ioniz2|pfoptb|adchar GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|PROFSP|OPACF0|EXPINT|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE False pending
227 rosstd.f ROSSTD SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR ATOMIC|MODELQ|ALIPAR|ITERAT|BASICS True pending
228 rte_sc.f RTE_SC SUBROUTINE True BASICS BASICS False src/math/rte_sc.rs done
229 rteang.f RTEANG SUBROUTINE False BASICS|MODELQ|ALIPAR|EXTINT|SURFEX GAULEG EXTINT|MODELQ|SURFEX|ALIPAR|BASICS GAULEG False src/math/rteang.rs done
230 rtecf0.f RTECF0 SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|auxcbc|OPTDPT|AUXRTE auxcbc|MODELQ|AUXRTE|ALIPAR|OPTDPT|ITERAT|BASICS False src/math/rtecf0.rs done
231 rtecf1.f RTECF1 SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|SURFEX|OPTDPT|comgfs|EXTINT|AUXRTE RTESOL|RTECF0|RTEFE2 MODELQ|BASICS|SURFEX|ALIPAR|OPTDPT|ITERAT|comgfs|EXTINT|auxcbc|AUXRTE RTEFE2|RTECF0|RTESOL True pending
232 rtecmc.f RTECMC SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|comgfs|AUXRTE MATINV|RTECF0|OPACF1 calphatd|ATOMIC|hmolab|ITERAT|RAYSCT|callarda|comgfs|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE GHYDOP|DOPGAM|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|OPACT1|CROSS|CROSSD|RTECF0|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 False pending
233 rtecmu.f RTECMU SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT|AUXRTE RTECF0|GAULEG|OPACF1|RTESOL calphatd|ATOMIC|hmolab|ITERAT|RAYSCT|callarda|ipricr|callardb|auxcbc|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg|AUXRTE GHYDOP|DOPGAM|RTESOL|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|GAULEG|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|OPACT1|CROSS|CROSSD|RTECF0|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 True pending
234 rtecom.f RTECOM SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|comgfs|OPTDPT|AUXRTE RTECMC|RTECF1|RTECF0|OPACF1 SURFEX|ITERAT|RAYSCT|comgfs|callardc|quasun|MODELQ|ALIPAR|OPTDPT|callardg|calphatd|ATOMIC|hmolab|callarda|EXTINT|ipricr|callardb|auxcbc|ODFPAR|eospar|BASICS|intcfg|AUXRTE GHYDOP|DOPGAM|RTESOL|RTECMC|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|RTEFE2|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|STARK0|OPACT1|CROSS|CROSSD|RTECF1|RTECF0|IF|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|LOCATE|GAMI|CIA_H2H2 False pending
235 rtedf1.f RTEDF1 SUBROUTINE False BASICS|MODELQ|ALIPAR|OPTDPT OPTDPT|ALIPAR|MODELQ|BASICS False src/math/rtedf1.rs done
236 rtedf2.f RTEDF2 SUBROUTINE False BASICS|MODELQ|ALIPAR ALIPAR|MODELQ|BASICS False src/math/rtedf2.rs done
237 rtefe2.f RTEFE2 SUBROUTINE True BASICS BASICS False src/math/rtefe2.rs done
238 rtefr1.f RTEFR1 SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT RTEDF2|RTEDF1|RTECF1|MINV3|RTESOL|MATINV MODELQ|BASICS|SURFEX|ALIPAR|OPTDPT|ITERAT|comgfs|EXTINT|auxcbc|AUXRTE RTEDF2|RTEDF1|RTECF1|RTECF0|MINV3|RTESOL|MATINV|RTEFE2 True pending
239 rteint.f RTEINT SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT MATINV|OPACF1 calphatd|ATOMIC|hmolab|ITERAT|RAYSCT|callarda|ipricr|callardb|ODFPAR|callardc|quasun|eospar|MODELQ|BASICS|intcfg|ALIPAR|OPTDPT|callardg GHYDOP|DOPGAM|ALLARDT|SFFHMI|CIA_H2HE|QUASIM|LYMLIN|H2MINUS|OPACF1|GFREE1|FFCROS|YLINTP|ALLARD|PRD|CIA_H2H|OPCTAB|LOCATE|STARK0|OPACT1|CROSS|CROSSD|MATINV|DIVSTR|GAMSP|STARKA|RAYLEIGH|OPADD|CIA_HHE|SGMER1|DWNFR1|IF|GAMI|CIA_H2H2 True pending
240 rtesol.f RTESOL SUBROUTINE True BASICS BASICS False src/math/rtesol.rs done
241 russel.f RUSSEL SUBROUTINE False BASICS|MODELQ|COMFH1 MPARTF moldat|MODELQ|COMFH1|BASICS MPARTF True pending
242 rybchn.f RYBCHN SUBROUTINE False BASICS|ITERAT|MODELQ|ALIPAR|ARRAY1|rybpgs|grdpra ELDENS|PGSET moldat|ATOMIC|COMFH1|hmolab|ITERAT|pfoptb|entrop|eospar|MODELQ|BASICS|irwint|ALIPAR|terden|PFSTDS|ARRAY1|ioniz2|rybpgs|adchar|grdpra PFFE|LINEQS|PFCNO|PARTF|OPFRAC|ELDENS|RUSSEL|PGSET|PFHEAV|MOLEQ|ENTENE|PFSPEC|PFNI|MPARTF|STATE|TRIDAG True pending
243 rybene.f RYBENE SUBROUTINE False BASICS|MODELQ|ALIPAR|ARRAY1|CUBCON|RYBMTX|deridt CONVEC adiaba|moldat|CC|CONVOUT|derdif|ATOMIC|deridt|COMFH1|tdflag|THERM|hmolab|TABLTD|entrop|eospar|MODELQ|BASICS|irwint|RYBMTX|ALIPAR|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2|pfoptb|adchar CONVEC|PFFE|SETTRM|LINEQS|TRMDER|PARTF|ELDENS|RUSSEL|RHOEOS|ENTENE|MPARTF|STATE|PFCNO|OPFRAC|TRMDRT|PRSENT|PFHEAV|MOLEQ|PFSPEC|PFNI False pending
244 rybheq.f RYBHEQ SUBROUTINE False BASICS|MODELQ|rybpgs|grdpra OPACF1|ELDENS|PGSET|OPAINI|WNSTOR|STEQEQ|ELCOR|RTEFR1 moldat|COMFH1|SURFEX|RAYSCT|ITERAT|comgfs|PPAPAR|callardc|quasun|entrop|MODELQ|ALIPAR|OPTDPT|callardg|POPSTR|pfoptb|rybpgs|adchar|grdpra|ADCHAR|calphatd|ATOMIC|hmolab|callarda|EXTINT|ipricr|callardb|auxcbc|ODFPAR|eospar|BASICS|intcfg|irwint|terden|PFSTDS|ioniz2|AUXRTE LAGRAN|LINEQS|RATMAT|DOPGAM|PGSET|INTXEN|ENTENE|LEVGRP|STEQEQ|CIA_H2HE|QUASIM|H2MINUS|RTEDF2|GFREE1|PFCNO|WN|DWNFR0|PROFSP|PRD|LEVSOL|RTEFR1|OPACT1|CROSS|CROSSD|PARTF|INTLEM|RTEDF1|RTECF0|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|SGMER0|LOCATE|STARK0|IF|UBETA|CIA_H2H2|LINPRO|GHYDOP|RUSSEL|MINV3|RTESOL|ALLARDT|SFFHMI|ELCOR|LYMLIN|TRIDAG|YINT|RTEFE2|OPACF1|FFCROS|YLINTP|PFHEAV|ALLARD|SABOLF|PFNI|CIA_H2H|OPCTAB|PFFE|RTECF1|ELDENS|REFLEV|MATINV|STARKA|INTHYD|OPADD|OPAINI|WNSTOR|CIA_HHE|SGMER1|GAMI True pending
245 rybmat.f RYBMAT SUBROUTINE False BASICS|MODELQ|ALIPAR|ARRAY1|dsctva|RYBMTX ARRAY1|dsctva|RYBMTX|MODELQ|ALIPAR|BASICS False src/math/rybmat.rs done
246 rybsol.f RYBSOL SUBROUTINE False BASICS|MODELQ|ATOMIC|ALIPAR|ARRAY1|ITERAT|imodlc|RYBMTX LINEQS|ALIFR1|SETDRT|RYBMAT|LEVSET|ROSSTD|OPACTR|STEQEQ|OPACFD|RYBCHN|RYBENE|RTEFR1|TRIDAG moldat|CONVOUT|COMFH1|SURFEX|ITERAT|RAYSCT|comgfs|RHODER|PPAPAR|callardc|quasun|entrop|MODELQ|ALIPAR|RYBMTX|OPTDPT|callardg|POPSTR|imodlc|rybpgs|pfoptb|adchar|grdpra|adiaba|calphatd|ATOMIC|CC|derdif|deridt|tdflag|THERM|hmolab|TABLTD|callarda|EXTINT|ipricr|callardb|auxcbc|ODFPAR|eospar|BASICS|intcfg|irwint|terden|rhoder|PFSTDS|ARRAY1|dsctva|tdedge|CUBCON|ioniz2|AUXRTE GFREE0|LAGRAN|LINEQS|RATMAT|TRMDER|DOPGAM|PGSET|INTXEN|ENTENE|LEVGRP|STEQEQ|CIA_H2HE|QUASIM|H2MINUS|RTEDF2|GFREE1|PFCNO|WN|DWNFR0|SETDRT|PROFSP|TRMDRT|PRD|OPACFD|LEVSOL|RTEFR1|OPACT1|CROSS|CROSSD|PARTF|INTLEM|RTEDF1|RTECF0|VOIGT|RYBMAT|DIVSTR|LEVSET|GAMSP|OPACTR|MPARTF|STATE|RATMAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|SGMER0|RYBCHN|LOCATE|STARK0|QUIT|IF|UBETA|CIA_H2H2|LINPRO|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|ALLARDT|SFFHMI|LYMLIN|TRIDAG|YINT|RTEFE2|OPACF1|ALIFR1|FFCROS|YLINTP|PFHEAV|ROSSTD|ALLARD|SABOLF|PFNI|CIA_H2H|OPCTAB|CONVEC|PFFE|RTECF1|ELDENS|GFREED|REFLEV|RHOEOS|TDPINI|MATINV|STARKA|INTHYD|OPACTD|RYBENE|OPADD|PRSENT|OPAINI|WNSTOR|CIA_HHE|SGMER1|ALIFR3|GAMI True pending
247 sabolf.f SABOLF SUBROUTINE False BASICS|ATOMIC|MODELQ PARTF moldat|ATOMIC|MODELQ|BASICS|irwint|PFSTDS|pfoptb PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF False pending
248 sbfch.f SBFCH FUNCTION True False src/math/sbfch.rs done
249 sbfhe1.f SBFHE1 FUNCTION False BASICS|ATOMIC HEPHOT|QUIT|CKOEST ATOMIC|BASICS HEPHOT|QUIT|CKOEST True src/math/sbfhe1.rs done
250 sbfhmi.f SBFHMI FUNCTION True YLINTP YLINTP False src/math/sbfhmi.rs done
251 sbfhmi_old.f SBFHMI_OLD FUNCTION True False src/math/sbfhmi_old.rs done
252 sbfoh.f SBFOH FUNCTION True False src/math/sbfoh.rs done
253 setdrt.f SETDRT SUBROUTINE False BASICS|MODELQ|RHODER RHOEOS MODELQ|BASICS|tdflag|THERM|TABLTD|tdedge|RHODER RHOEOS|SETTRM|PRSENT False src/math/setdrt.rs done
254 settrm.f SETTRM SUBROUTINE False tdflag|THERM|tdedge|TABLTD PRSENT tdflag|THERM|TABLTD|tdedge PRSENT True pending
255 sffhmi.f SFFHMI FUNCTION True YLINTP YLINTP False src/math/sffhmi.rs done
256 sffhmi_add.f SFFHMI_ADD FUNCTION True YLINTP YLINTP False src/math/sffhmi_add.rs done
257 sghe12.f SGHE12 FUNCTION True False src/math/sghe12.rs done
258 sgmer0.f SGMER0 SUBROUTINE False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS False src/math/sgmer.rs done
259 sgmer1.f SGMER1 SUBROUTINE False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS False src/math/sgmer.rs done
260 sgmerd.f SGMERD SUBROUTINE False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS False src/math/sgmer.rs done
261 sigave.f SIGAVE SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR QUIT MODELQ|ODFPAR|ATOMIC|BASICS QUIT True pending
262 sigk.f SIGK FUNCTION False BASICS|ATOMIC TOPBAS|GAUNT|SBFHE1|YLINTP|SBFHMI|VERNER|SPSIGK TOPB|ATOMIC|BASICS TOPBAS|GAUNT|HIDALG|SBFHMI|CKOEST|SGHE12|SPSIGK|VERN18|SBFHE1|VERN20|YLINTP|HEPHOT|CARBON|VERNER|VERN16|REIMAN|VERN26|QUIT|OPDATA False pending
263 sigmar.f SIGMAR FUNCTION False BASICS LAGUER BASICS LAGUER True src/math/sigmar.rs done
264 solve.f SOLVE SUBROUTINE False BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD PRCHAN|MATINV|MATGEN|WNSTOR|IROSET|LUCY|RHSGEN moldat|CONVOUT|COMFH1|SURFEX|ITERAT|CMATZD|RAYSCT|comgfs|PPAPAR|COLKUR|quasun|entrop|MODELQ|ALIPAR|OPTDPT|POPSTR|pfoptb|adchar|adiaba|ADCHAR|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|EXTINT|auxcbc|ODFPAR|LINED|CTIon|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2|AUXRTE GFREE0|BPOPT|CEH12|CONOUT|ODFHST|INTXEN|ENTENE|BHED|LEVGRP|LUCY|H2MINUS|RTEDF2|PFCNO|WN|PROFSP|TRMDRT|BHE|IRC|LEVSOL|PRCHAN|PARTF|INTLEM|CROSSD|RTEDF1|BRTE|COMPT0|GAMSP|IJALI2|COLH|BPOPE|INKUL|CION|RAYLEIGH|MOLEQ|IROSET|STARK0|LOCATE|QUIT|RHSGEN|LINPRO|CHEAVJ|IF|CIA_H2H2|SETTRM|RUSSEL|MINV3|RTESOL|BRE|CHEAV|EXPINX|SFFHMI|COLLHE|TEMCOR|YINT|RTEFE2|BPOPF|BUTLER|PFNI|CIA_H2H|ODFMER|LEVCD|PFFE|EMAT|MATINV|RHOEOS|EXPO|STARKA|INTHYD|BPOP|OPADD|PRSENT|ODFHYD|OPAINI|MEANOPT|CIA_HHE|SGMER1|VOIGTE|LAGRAN|LINEQS|RATMAT|TRMDER|DOPGAM|BPOPC|BREZ|STEQEQ|CIA_H2HE|MATGEN|SZIRC|DWNFR0|INDEXX|OPACF0|OPACFL|RTEFR1|MEANOP|OPACT1|CROSS|RTECF0|VOIGT|DIVSTR|EINT|COLIS|BRTEZ|MPARTF|STATE|OPFRAC|PFSPEC|DWNFR1|SGMER0|UBETA|COLHE|ELCOR|YLINTP|FFCROS|PFHEAV|SABOLF|OPCTAB|BHEZ|CONVEC|RTECF1|ELDENS|REFLEV|TDPINI|CONCOR|HCTION|CSPEC|WNSTOR|MATCON True pending
265 solves.f SOLVES SUBROUTINE False BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD|STOMAT PRCHAN|MATINV|MATGEN|WNSTOR|IROSET|RHSGEN moldat|CONVOUT|COMFH1|SURFEX|ITERAT|CMATZD|COLKUR|entrop|MODELQ|ALIPAR|pfoptb|adchar|adiaba|ADCHAR|CC|ATOMIC|derdif|tdflag|THERM|hmolab|TABLTD|auxcbc|ODFPAR|LINED|CTIon|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CTRTEMP|CUBCON|ioniz2|STOMAT BPOPT|CEH12|LINEQS|RATMAT|TRMDER|BPOPC|ENTENE|BREZ|BHED|LEVGRP|MATGEN|SZIRC|PFCNO|WN|TRMDRT|BHE|INDEXX|IRC|LEVSOL|PRCHAN|CROSS|PARTF|BRTE|COMPT0|IJALI2|EINT|BPOPE|BRTEZ|COLIS|MPARTF|STATE|INKUL|CION|OPFRAC|MOLEQ|PFSPEC|DWNFR1|IROSET|QUIT|RHSGEN|CHEAVJ|SETTRM|MATCON|RUSSEL|BRE|COLHE|CHEAV|EXPINX|COLLHE|YLINTP|BPOPF|PFHEAV|BUTLER|SABOLF|PFNI|LEVCD|BHEZ|CONVEC|PFFE|EMAT|ELDENS|REFLEV|MATINV|RHOEOS|EXPO|HCTION|CSPEC|BPOP|PRSENT|WNSTOR|SGMER1|COLH|VOIGTE True pending
266 spsigk.f SPSIGK SUBROUTINE True SGHE12|REIMAN|CARBON|HIDALG SGHE12|REIMAN|CARBON|HIDALG False src/math/spsigk.rs done
267 srtfrq.f SRTFRQ SUBROUTINE False BASICS|ATOMIC|MODELQ QUIT|INDEXX MODELQ|ATOMIC|BASICS QUIT|INDEXX True pending
268 stark0.f STARK0 SUBROUTINE True False src/math/stark0.rs done
269 starka.f STARKA FUNCTION False BASICS|MODELQ MODELQ|BASICS False src/math/starka.rs done
270 start.f START SUBROUTINE False BASICS|hediff COMSET|INITIA|PRDINI|HEDIF CONVOUT|eletab|ITERAT|RAYSCT|STFCR|MODELQ|ALIPAR|OPTDPT|DEPTDR|adchar|derdif|ATOMIC|deridt|STRPAR|THERM|hmolab|temlim|ipricr|FLXAUX|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|freqcl|CUBCON|ioniz2|AUXRTE|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|abntab|COLKUR|quasun|ifpzpa|TOPB|entrop|callardg|POPSTR|imodlc|hediff|pfoptb|adiaba|calphatd|CC|FACTRS|tdflag|callarda|TABLTD|imucnn|INUNIT|EXTINT|callardb|intcff|auxcbc|TOTJHK|relcor|icnrsp|LINED|terden|ichndm|ijflar|tdedge GFREE0|KURUCZ|CONOUT|GREYD|GRIDP|INPDIS|DMDER|INTXEN|ENTENE|LEVGRP|BKHSGO|QUASIM|H2MINUS|RTEDF2|PFCNO|GFREE1|XENINI|WN|INPMOD|COLUMN|PROFSP|TRMDRT|EXPINT|LEVSOL|PRDINI|NSTOUT|GAUNT|CHCTAB|PARTF|INTLEM|CROSSD|RTEDF1|GAMSP|INIFRT|IJALI2|INKUL|RDATAX|RAYLEIGH|ZMRHO|ERFCIN|MOLEQ|TRAINI|LINSPL|IROSET|TABINI|LOCATE|QUIT|IF|STARK0|LINPRO|CIA_H2H2|CONTMP|CHANGE|HIDALG|SETTRM|GHYDOP|RUSSEL|MINV3|RTESOL|LTEGRD|NSTPAR|SFFHMI|YINT|RTEFE2|HEPHOT|GRCOR|ALLARD|VERN16|INIFRC|PFNI|CIA_H2H|VERN26|IJALIS|CONTMD|LEVCD|PFFE|SBFHMI|MATINV|RHOEOS|STARKA|CUBIC|LTEGR|INTHYD|GETWRD|READBF|SRTFRQ|OPADD|PRSENT|GETLAL|OPAINI|MEANOPT|CIA_HHE|SGMER1|REIMAN|SIGAVE|CORRWM|VOIGTE|LAGRAN|SIGK|TOPBAS|LINEQS|RATMAT|TRMDER|DOPGAM|TABINT|STEQEQ|VERN18|ANGSET|CIA_H2HE|RDATA|VERN20|INIFRS|DWNFR0|QUARTC|NEWDM|PRD|OPACF0|INDEXX|RAYSET|INTERP|BETAH|RTEFR1|GOMINI|RADTOT|OPACT1|MEANOP|CROSS|RHONEN|RTECF0|VOIGT|DIVSTR|LEVSET|ROSSOP|CKOEST|TEMPER|MPARTF|STATE|TLOCAL|ODFSET|RTEANG|OPFRAC|PSOLVE|PFSPEC|ODFHYS|PROFIL|DWNFR1|SGMER0|UBETA|INCLDY|INITIA|HESOL6|OPADD0|ALLARDT|SGHE12|SPSIGK|LYMLIN|GAULEG|OPACF1|LINSET|YLINTP|FFCROS|PFHEAV|SABOLF|ERFCX|OPCTAB|OPDATA|CONVEC|RAYINI|RTECF1|ELDENS|LEMINI|HEDIF|REFLEV|TDPINI|ODFFR|OPAHST|HESOLV|SBFHE1|CARBON|THIS|NEWDMT|VERNER|WNSTOR|COMSET|GAMI True pending
271 state.f STATE SUBROUTINE False BASICS|ATOMIC|MODELQ|terden|PFSTDS OPFRAC|PARTF moldat|ATOMIC|MODELQ|BASICS|irwint|terden|PFSTDS|pfoptb PFFE|PFCNO|PARTF|OPFRAC|PFHEAV|PFSPEC|PFNI|MPARTF True pending
272 steqeq.f STEQEQ SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT|PPAPAR|POPSTR MOLEQ|LEVSOL|SABOLF|RATMAT moldat|ATOMIC|COMFH1|hmolab|ITERAT|PPAPAR|entrop|eospar|MODELQ|BASICS|irwint|terden|PFSTDS|POPSTR|ioniz2|pfoptb|adchar PFFE|LINEQS|PFCNO|RATMAT|PARTF|OPFRAC|RUSSEL|PFHEAV|MOLEQ|REFLEV|PFSPEC|SABOLF|PFNI|MPARTF|LEVSOL False pending
273 switch.f SWITCH SUBROUTINE False BASICS|ATOMIC|MODELQ MODELQ|ATOMIC|BASICS True pending
274 szirc.f SZIRC SUBROUTINE True EINT EXPINX|EXPO|EINT False src/math/szirc.rs done
275 tabini.f TABINI SUBROUTINE False BASICS|MODELQ|ATOMIC|intcff|eletab|abntab CHCTAB ATOMIC|MODELQ|BASICS|eletab|intcff|abntab CHCTAB True pending
276 tabint.f TABINT SUBROUTINE False BASICS|MODELQ|ATOMIC|intcff intcff|ATOMIC|MODELQ|BASICS False src/math/tabint.rs done
277 taufr1.f TAUFR1 SUBROUTINE False BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT MODELQ|ALIPAR|OPTDPT|ITERAT|BASICS False src/math/taufr1.rs done
278 tdpini.f TDPINI SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR GFREE0 ATOMIC|MODELQ|ALIPAR|ODFPAR|BASICS GFREE0 False src/math/tdpini.rs done
279 temcor.f TEMCOR SUBROUTINE False BASICS|MODELQ|ARRAY1|ALIPAR|CUBCON CONVEC|MEANOP|ELDENS|STEQEQ|WNSTOR|OPACF0 moldat|CONVOUT|COMFH1|ITERAT|RAYSCT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|adiaba|CC|derdif|ATOMIC|tdflag|THERM|hmolab|TABLTD|ODFPAR|eospar|BASICS|irwint|terden|PFSTDS|ARRAY1|tdedge|CUBCON|ioniz2 GFREE0|LAGRAN|SETTRM|LINEQS|RATMAT|TRMDER|DOPGAM|RUSSEL|INTXEN|ENTENE|STEQEQ|SFFHMI|CIA_H2HE|YINT|H2MINUS|PFCNO|WN|DWNFR0|FFCROS|YLINTP|TRMDRT|PFHEAV|PROFSP|SABOLF|PFNI|OPACF0|CIA_H2H|OPCTAB|LOCATE|LEVSOL|CONVEC|MEANOP|PFFE|OPACT1|CROSS|PARTF|CROSSD|INTLEM|ELDENS|IF|VOIGT|REFLEV|RHOEOS|DIVSTR|GAMSP|STARKA|MPARTF|STATE|INTHYD|RAYLEIGH|OPFRAC|OPADD|PRSENT|MOLEQ|PFSPEC|WNSTOR|SGMER1|CIA_HHE|DWNFR1|STARK0|UBETA|LINPRO|CIA_H2H2 True pending
280 temper.f TEMPER SUBROUTINE False BASICS|MODELQ|ALIPAR|FLXAUX|PRSAUX|FACTRS MEANOP|TLOCAL|ELDENS|STEQEQ|RHOEOS|MEANOPT|WNSTOR|OPACF0 moldat|COMFH1|ITERAT|RAYSCT|PPAPAR|quasun|entrop|MODELQ|ALIPAR|POPSTR|pfoptb|adchar|ATOMIC|FACTRS|tdflag|THERM|hmolab|TABLTD|FLXAUX|ODFPAR|eospar|BASICS|PRSAUX|irwint|terden|PFSTDS|tdedge|ioniz2 GFREE0|LAGRAN|LINEQS|RATMAT|DOPGAM|INTXEN|ENTENE|STEQEQ|CIA_H2HE|H2MINUS|PFCNO|WN|DWNFR0|QUARTC|PROFSP|OPACF0|LEVSOL|MEANOP|OPACT1|CROSS|PARTF|CROSSD|INTLEM|VOIGT|DIVSTR|GAMSP|MPARTF|STATE|TLOCAL|RAYLEIGH|OPFRAC|MOLEQ|PFSPEC|DWNFR1|STARK0|IF|LOCATE|UBETA|LINPRO|CIA_H2H2|SETTRM|RUSSEL|SFFHMI|YINT|FFCROS|YLINTP|PFHEAV|SABOLF|PFNI|OPCTAB|CIA_H2H|PFFE|ELDENS|REFLEV|RHOEOS|STARKA|INTHYD|OPADD|PRSENT|MEANOPT|WNSTOR|SGMER1|CIA_HHE True pending
281 timing.f TIMING SUBROUTINE False True pending
282 tiopf.f TIOPF SUBROUTINE True False src/math/tiopf.rs done
283 tlocal.f TLOCAL SUBROUTINE False BASICS|MODELQ|FLXAUX|FACTRS QUARTC FLXAUX|FACTRS|MODELQ|BASICS QUARTC False src/math/tlocal.rs done
284 tlusty.f TLUSTY UNKNOWN False BASICS|ITERAT|ALIPAR TIMING|SOLVE|RYBSOL|START|SOLVES|ACCEL2|RESOLV CONVOUT|eletab|ITERAT|CMATZD|RAYSCT|RHODER|STFCR|MODELQ|ALIPAR|OPTDPT|DEPTDR|adchar|grdpra|ADCHAR|derdif|ATOMIC|COOLCO|deridt|STRPAR|THERM|hmolab|temlim|ipricr|FLXAUX|ODFPAR|eospar|BASICS|intcfg|PRSAUX|irwint|PFSTDS|freqcl|dsctva|CUBCON|ioniz2|AUXRTE|STOMAT|moldat|COMFH1|SURFEX|comgfs|PPAPAR|callardc|abntab|COLKUR|quasun|ifpzpa|entrop|TOPB|RYBMTX|callardg|POPULS|POPSTR|imodlc|hediff|pfoptb|rybpgs|adiaba|CC|calphatd|FACTRS|tdflag|TABLTD|callarda|imucnn|EXTINT|INUNIT|callardb|intcff|auxcbc|TOTJHK|LINED|relcor|icnrsp|CTIon|terden|rhoder|ARRAY1|ichndm|ijflar|tdedge|CTRTEMP GFREE0|CEH12|KURUCZ|GREYD|ODFHST|DMDER|INTXEN|ALIST2|BHED|LEVGRP|BKHSGO|ALIFRK|LUCY|RTEDF2|PFCNO|ACCELP|WN|DWNFR|EXPINT|LEVSOL|PRCHAN|NSTOUT|GAUNT|INTLEM|CROSSD|RTEDF1|COMPT0|RTECOM|GAMSP|INIFRT|INKUL|RATMAL|RDATAX|ZMRHO|MOLEQ|CONVC1|LINSPL|IF|LINPRO|SETTRM|GHYDOP|HIDALG|RUSSEL|CHEAV|EXPINX|SFFHMI|PZEVLD|TRIDAG|HEPHOT|GRCOR|BUTLER|ROSSTD|VERN16|PRINC|CIA_H2H|IJALIS|LEVCD|PFFE|EMAT|SBFHMI|RATSP1|VISINI|CUBIC|INTHYD|GETWRD|SRTFRQ|OPADD|PRSENT|GETLAL|OPAINI|ELDENC|SGMER1|REIMAN|VOIGTE|LAGRAN|SIGK|TOPBAS|PZERT|TABINT|PGSET|BPOPC|CONREF|BREZ|SZIRC|VERN20|DWNFR0|ACCEL2|QUARTC|NEWDM|RATES1|OPACF0|RAYSET|OPACFD|INTERP|RTEFR1|GOMINI|OPACT1|CROSS|DIVSTR|LEVSET|OPACTR|CKOEST|TEMPER|COLIS|MPARTF|TLOCAL|RTEANG|PSOLVE|PFSPEC|PROFIL|SGMER0|UBETA|INCLDY|HESOL6|OPADD0|ALLARDT|PZEVAL|COLHE|DIETOT|SPSIGK|ELCOR|LYMLIN|COOLRT|OPACF1|ALIFR1|LINSET|YLINTP|FFCROS|ERFCX|OPCTAB|OPDATA|CONVEC|RAYINI|LEMINI|HEDIF|RADPRE|OPACFA|OPAHST|HESOLV|HCTION|PRNT|CSPEC|VERNER|COMSET|COLH|GAMI|RTECMU|BPOPT|CONOUT|GRIDP|INPDIS|ENTENE|QUASIM|H2MINUS|SOLVE|GFREE1|XENINI|SOLVES|INPMOD|COLUMN|PROFSP|RECHCK|TRMDRT|BHE|RESOLV|IRC|PRDINI|PARTF|CHCTAB|CHCKSE|BRTE|IJALI2|BPOPE|CION|RAYLEIGH|START|ERFCIN|NEWPOP|TRAINI|IROSET|STARK0|LOCATE|QUIT|RHSGEN|CIA_H2H2|CHEAVJ|RYBCHN|TABINI|CONTMP|CHANGE|ALISK2|MINV3|RTESOL|BRE|INILAM|LTEGRD|NSTPAR|COLLHE|TEMCOR|YINT|RTEFE2|BPOPF|ALLARD|INIFRC|PFNI|ODFMER|VERN26|CONTMD|MATINV|RHOEOS|EXPO|STARKA|LTEGR|READBF|BPOP|ODFHYD|MEANOPT|CIA_HHE|ALIFR3|SIGAVE|CORRWM|RTEINT|LINEQS|RATMAT|TRMDER|DOPGAM|RTECMC|STEQEQ|CIA_H2HE|VERN18|ANGSET|MATGEN|TIMING|RDATA|INIFRS|SETDRT|PRD|INDEXX|RYBHEQ|BETAH|DMEVAL|OPACFL|MEANOP|RADTOT|LINSEL|RHONEN|RTECF0|VOIGT|RYBMAT|ROSSOP|EINT|BRTEZ|STATE|ODFSET|OPFRAC|TAUFR1|ODFHYS|OSCCOR|DWNFR1|INITIA|SGHE12|ALIST1|GAULEG|PFHEAV|SABOLF|BHEZ|OUTPRI|RTECF1|ELDENS|GFREED|REFLEV|TDPINI|ODFFR|CONCOR|DIELRC|OPACTD|RYBENE|RYBSOL|SBFHE1|CARBON|THIS|NEWDMT|WNSTOR|MATCON|OUTPUT True pending
285 topbas.f TOPBAS FUNCTION False TOPB YLINTP|OPDATA TOPB YLINTP|OPDATA True pending
286 traini.f TRAINI SUBROUTINE False BASICS|ATOMIC|MODELQ|ODFPAR MODELQ|ODFPAR|ATOMIC|BASICS False src/math/traini.rs done
287 tridag.f TRIDAG SUBROUTINE True False src/math/tridag.rs done
288 trmder.f TRMDER SUBROUTINE False BASICS|adiaba|terden|derdif ELDENS adiaba|moldat|derdif|ATOMIC|COMFH1|hmolab|entrop|eospar|BASICS|MODELQ|irwint|terden|PFSTDS|ioniz2|pfoptb|adchar PFFE|LINEQS|PFCNO|PARTF|OPFRAC|ELDENS|RUSSEL|PFHEAV|MOLEQ|ENTENE|PFSPEC|PFNI|MPARTF|STATE False pending
289 trmdrt.f TRMDRT SUBROUTINE False BASICS|tdflag|tdedge|CC|CONVOUT RHOEOS|PRSENT CC|CONVOUT|BASICS|MODELQ|tdflag|THERM|TABLTD|tdedge RHOEOS|SETTRM|PRSENT False pending
290 ubeta.f UBETA FUNCTION True LAGRAN LAGRAN False src/math/ubeta.rs done
291 vern16.f VERN16 FUNCTION True BASICS BASICS False src/math/vern16.rs done
292 vern18.f VERN18 FUNCTION True BASICS BASICS False src/math/vern18.rs done
293 vern20.f VERN20 FUNCTION True BASICS BASICS False src/math/vern20.rs done
294 vern26.f VERN26 FUNCTION True BASICS BASICS False src/math/vern26.rs done
295 verner.f VERNER FUNCTION False BASICS|ATOMIC VERN20|VERN16|VERN26|VERN18|QUIT ATOMIC|BASICS VERN20|VERN16|VERN26|VERN18|QUIT False src/math/verner.rs done
296 visini.f VISINI SUBROUTINE False BASICS|ATOMIC|MODELQ|ITERAT MODELQ|ATOMIC|ITERAT|BASICS True pending
297 voigt.f VOIGT FUNCTION True False src/math/voigt.rs done
298 voigte.f VOIGTE FUNCTION True False src/math/voigte.rs done
299 wn.f WN FUNCTION True BASICS BASICS False src/math/wn.rs done
300 wnstor.f WNSTOR SUBROUTINE False BASICS|ATOMIC|MODELQ WN MODELQ|ATOMIC|BASICS WN False src/math/wnstor.rs done
301 xenini.f XENINI SUBROUTINE False BASICS|MODELQ MODELQ|BASICS True pending
302 xk2dop.f XK2DOP FUNCTION True False src/math/xk2dop.rs done
303 yint.f YINT FUNCTION True False src/math/interpolate.rs done
304 ylintp.f YLINTP FUNCTION True False src/math/ylintp.rs done
305 zmrho.f ZMRHO SUBROUTINE False BASICS|MODELQ BETAH|ERFCIN MODELQ|BASICS ERFCX|BETAH|ERFCIN False src/math/zmrho.rs done

2
.claude/skills/fortran-analyzer/scripts/analyze_fortran.py
View File

@ -402,7 +402,7 @@ def main():
# 按优先级排序：未实现依赖少 > 无IO > 深度低
priority_list.sort(key=lambda x: (x['trans_pending'], x['has_io'], x['depth'], x['trans_calls']))
print("重构优先级列表 (按未实现依赖排序，同数量优先无IO)")
print("重构优先级列表")
print("=" * 100)
print(f"{'单元名':<20} {'未实现':>6} {'传递未实现':>10} {'深度':>4} {'直接调用':>8} {'传递调用':>8} {'IO':>4}")
print("-" * 100)

380
.claude/skills/fortran-to-rust/SKILL.md
View File

@ -1,19 +1,25 @@
---
name: fortran-to-rust
description: "Fortran 到 Rust 的重构指南和工作流。触发条件：(1) 刚使用过fortran-analyzer skills 获得需要重构的模块（2）用户提到重构 Fortran 到 Rust；(2) 开始新的 Fortran 函数重构；(3) 翻译 Fortran 代码；(4) 处理 COMMON 块转换；(5) 用户问'怎么把 Fortran 函数转成 Rust'。提供完整重构流程、常见陷阱、测试规范。"
description: "Fortran 到 Rust 的重构指南和工作流。触发条件：(1) 刚使用过fortran-analyzer skills 获得需要重构的模块（2）用户提到重构 Fortran 到 Rust；(3) 开始新的 Fortran 函数重构。（4) 继续重构下一个fortran模块。提供完整重构流程、常见陷阱、测试规范。"
---
# Fortran → Rust 重构指南
将 TLUSTY/SYNSPEC 的 Fortran 函数重构为 Rust。
---
## 重构流程
### Step 1: 选择目标函数
使用 fortran-analyzer skills 获取需要重构的模块，不要因为行数多、复杂或者 COMMON 依赖就回避它们。如果已使用过就跳过，直接重构即可。
注意：使用 fortran-analyzer skills 获取需要重构的模块。
**选择原则**：
- **必须**选择fortran-analyzer skills推荐的第一个模块
- 不要因为行数多、复杂或者 COMMON 依赖就回避它们,不要回避复杂函数，它们往往是重构重点。
### Step 2: 分析 Fortran 源码
@ -21,20 +27,23 @@ description: "Fortran 到 Rust 的重构指南和工作流。触发条件：(1)
cat tlusty/extracted/TARGET.f
```
检查清单：
- [ ] INCLUDE 文件（COMMON 块，已经提取到src/state/下）
- [ ] 函数参数和返回值
- [ ] 调用的其他函数
- [ ] 是否有 I/O 操作
- [ ] DATA 语句（已预提取到 `src/data.rs`）
**检查清单**：
```
[ ] INCLUDE 文件（COMMON 块 → src/state/）
[ ] 函数参数和返回值
[ ] 调用的其他函数（是否已实现？）
[ ] 是否有 I/O 操作（READ/WRITE/OPEN）
[ ] DATA 语句（已预提取到 src/data.rs）
```
注意：不要因为代码复杂就回避它，复杂的函数往往是重构的重点。只要按照步骤逐行分析，就能找到合适的 Rust 实现方式。要完整实现 Fortran 的功能，不能删减任何逻辑。
**重要**：不要删减任何逻辑，完整实现 Fortran 功能。
### Step 3: 创建 Rust 模块
```bash
touch src/math/TARGET.rs
```
### Step 4: 实现函数
@ -43,19 +52,21 @@ touch src/math/TARGET.rs
| Fortran | Rust |
|---------|------|
| `FUNCTION` | `pub fn` |
| `SUBROUTINE` | `pub fn`（返回值用元组或可变参数）|
| `SUBROUTINE` | `pub fn`（返回值用元组或结构体）|
| COMMON 块 | 结构体参数 |
### Step 5: 添加到 mod.rs
```rust
// src/math/mod.rs
// src/math/mod.rs 或 src/io/mod.rs
mod target;
pub use target::target;
```
### Step 6: 编写测试
**注意**: 需要编写完整的真实的函数测试，而不只是测试变量
```rust
#[cfg(test)]
mod tests {
@ -72,42 +83,231 @@ mod tests {
### Step 7: 运行测试
```bash
# 单个模块测试（不要全量 cargo test！系统会卡死）
# 方式1：静默警告，只显示测试结果
cargo test target -- --quiet 2>&1 | grep -E "^test|^running|^test result"
# 方式2：完全静默警告（推荐）
# 推荐：静默警告
RUSTFLAGS="-A warnings" cargo test target 2>&1 | tail -10
# 方式3：仅查看测试结果
cargo test target 2>/dev/null
# 或简洁输出
cargo test target -- --quiet 2>&1 | grep -E "^test|^running|^test result"
```
---
## I/O 模块重构
### 何时使用 I/O 兼容层
当模块包含以下操作时：
- `READ(unit, ...)` - 从文件/标准输入读取
- `WRITE(unit, ...)` - 写入文件/标准输出
- `OPEN(...)` - 打开文件
### I/O 模块分类
| 类别 | 策略 | 示例 |
|------|------|------|
| **调试输出** | 删除或用 `log::debug!` | fort.10, fort.14, fort.18 |
| **进度输出** | 保留，用 `FortranWriter` | fort.6, fort.9 |
| **模型 I/O** | 必须兼容，用 `model.rs` | fort.7, fort.8 |
| **参数文件** | 用 `FortranReader` | fort.5, fort.55 |
### I/O 重构模式
#### 模式 1: 分离计算与 I/O
```rust
// ❌ 混合（难以测试）
pub fn read_and_calculate() -> Result<f64> {
let input = read_from_file()?; // I/O
let result = calculate(input); // 计算
write_to_file(result)?; // I/O
Ok(result)
}
// ✅ 分离（可独立测试）
pub fn calculate(params: &CalcParams) -> CalcResult {
// 纯计算，无 I/O
}
pub fn run(input_path: &str, output_path: &str) -> Result<()> {
let reader = FortranReader::from_file(input_path)?;
let params = parse_input(reader)?;
let result = calculate(&params);
let mut writer = FortranWriter::to_file(output_path)?;
write_result(&mut writer, &result)?;
Ok(())
}
```
#### 模式 2: 使用 I/O 兼容层
```rust
use crate::io::{FortranReader, FortranWriter, ModelFile};
// 读取输入
let mut reader = FortranReader::from_file("fort.5")?;
let teff: f64 = reader.read_value()?;
let grav: f64 = reader.read_value()?;
// 读取模型
let model = ModelFile::read(FortranReader::from_file("fort.8")?)?;
// 写入模型（与 Fortran 字节级兼容）
ModelFile::write(&model, BufWriter::new(File::create("fort.7")?))?;
```
### Fortran I/O 特性处理
| Fortran 特性 | Rust 处理 |
|-------------|----------|
| `READ(*,*)` 自由格式 | `FortranReader::read_value()` |
| `READ(IBUFF,*)` 缓冲区 | `FortranReader` 从字符串创建 |
| `WRITE(6,601)` FORMAT | `FortranWriter` + `format_exp_fortran` |
| `!` 行内注释 | `FortranReader::read_line()` 自动跳过 |
| `*` 固定格式注释 | `FortranReader::read_line()` 自动跳过 |
| `'string'` 引号字符串 | `FortranReader::read_string()` |
| `D` 指数符号 | `FromFortran::from_fortran_str()` 自动转换 |
### 单元号映射
```rust
// src/io/mod.rs
pub mod units {
pub const STDIN: u8 = 5;
pub const STDOUT: u8 = 6;
pub const MODEL_OUT: u8 = 7;
pub const MODEL_IN: u8 = 8;
pub const CONV_HIST: u8 = 9;
pub const SCRATCH: [u8; 3] = [91, 92, 93];
}
```
### 有 I/O 的模块列表
| 模块 | 主要 I/O | 重构策略 |
|------|---------|---------|
| **INITIA** | 打开所有输入文件 | 高：入口点 |
| **OUTPUT** | fort.7, fort.12, fort.22 | 高：模型输出 |
| **READBF** | 原子数据文件 | 中：用 FortranReader |
| **KURUCZ** | Kurucz 格式模型 | 中：格式转换 |
| **NSTPAR** | 非标准参数 | 低：可选 |
| **TIMING** | fort.69 | 低：调试 |
---
## 常见陷阱
### 索引和表达式
| 问题 | Fortran | Rust |
|------|---------|------|
| 数组索引 | `arr(i)` 1-indexed | `arr[i-1]` 0-indexed |
| 负对数 | `-LOG(X)` | `-ln(X)` 不是 `ln(-X)` |
| 幂运算歧义 | `x**2` | `(x)*(x)` 避免类型歧义 |
| 循环变量 | 可能变负 | 用 `isize` 不用 `usize` |
| 矩阵存储 | 列优先 `A(j,i)` | `a[(i-1)*N + (j-1)]` |
| 精度 | 隐式类型 | 显式 `f64`/`f32` |
| 幂运算 | `x**2` | `(x)*(x)` 避免类型歧义 |
| 递减循环 | `DO I=N,1,-1` | 用 `isize` 不用 `usize` |
## 精度要求
### 矩阵存储
| 函数类型 | 容差 |
|---------|------|
| 简单数学运算 | `1e-10` |
| 多项式近似 | `1e-7` |
| f32 数组 | `1e-24` |
```rust
// Fortran 列优先: A(j,i) = a[(i-1)*N + (j-1)]
// 读取时：
for i in 0..n {
for j in 0..m {
a[i * m + j] = reader.read_value()?;
}
}
```
### 类型推断
```rust
// ❌ 编译错误
let result = (z1 - z2).powi(2);
// ✅ 显式乘法
let result = (z1 - z2) * (z1 - z2);
```
### I/O 生命周期
```rust
// ❌ 返回引用，但修改了源
fn extract_token(&mut self) -> Result<&str> {
let token = &self.remaining[..];
self.remaining = "...".to_string(); // 借用冲突！
Ok(token)
}
// ✅ 返回 String
fn extract_token(&mut self) -> Result<String> {
let token = self.remaining[..end].to_string();
self.remaining = self.remaining[end..].to_string();
Ok(token)
}
```
---
## 测试规范
### 精度要求
| 函数类型 | 容差 | 示例 |
|---------|------|------|
| 简单数学运算 | `1e-10` | `exp`, `log` |
| 多项式近似 | `1e-7` | Abramowitz-Stegun |
| f32 数组 | `1e-24` | Voigt 轮廓 |
| I/O 读写 | `1e-6` | 模型文件往返 |
```rust
use approx::assert_relative_eq;
assert_relative_eq!(result, expected, epsilon = 1e-7);
#[test]
fn test_calculation() {
let result = calculate(35000.0);
assert_relative_eq!(result, expected, epsilon = 1e-7);
}
```
### I/O 测试模式
```rust
#[test]
fn test_model_roundtrip() {
// 创建测试模型
let mut model = ModelState::new(3, 3);
model.temp = vec![10000.0, 8000.0, 5000.0];
// 写入内存
let mut buffer = Vec::new();
ModelFile::write(&model, BufWriter::new(&mut buffer)).unwrap();
// 读回
let cursor = Cursor::new(buffer);
let reader = FortranReader::new(BufReader::new(cursor));
let model2 = ModelFile::read(reader).unwrap();
// 验证
for i in 0..model.nd {
assert_relative_eq!(model2.temp[i], model.temp[i], epsilon = 1e-6);
}
}
```
### 测试命令
```bash
# 单模块测试（推荐）
RUSTFLAGS="-A warnings" cargo test target 2>&1 | tail -10
# I/O 模块测试
cargo test io:: 2>&1 | grep -E "^test |^test result"
# 全量测试（谨慎！可能卡死）
# cargo test
```
---
## 代码规范
### 文件头注释
@ -131,46 +331,83 @@ assert_relative_eq!(result, expected, epsilon = 1e-7);
pub fn func(x: f64) -> f64 { ... }
```
## SPECIAL_MAPPINGS
### I/O 模块结构
一个 Rust 文件实现多个 Fortran 函数时，更新 `.claude/skills/fortran-analyzer/scripts/analyze_fortran.py`:
```rust
// src/io/TARGET.rs
//! 模块说明
```python
SPECIAL_MAPPINGS = {
'gfree': ['gfree0', 'gfreed', 'gfree1'],
'interpolate': ['yint', 'lagran'],
'sgmer': ['sgmer0', 'sgmer1', 'sgmerd'],
# 添加新映射...
use super::{FortranReader, FortranWriter, Result};
/// 参数结构体
pub struct TargetParams<'a> {
pub input: &'a [f64],
}
/// 输出结构体
pub struct TargetOutput {
pub result: f64,
}
/// 纯计算函数（可测试）
pub fn target_pure(params: &TargetParams) -> TargetOutput {
// 实现
}
/// 带 I/O 的入口（调用纯计算）
pub fn target(input_path: &str, output_path: &str) -> Result<TargetOutput> {
let reader = FortranReader::from_file(input_path)?;
let params = parse_params(reader)?;
let result = target_pure(&params);
// 可选：写输出
Ok(result)
}
```
---
## 快速命令参考
```bash
# === 分析 ===
# 查看重构进度
python3 .claude/skills/fortran-analyzer/scripts/analyze_fortran.py --priority | head -20
# 查看函数依赖树
python3 .claude/skills/fortran-analyzer/scripts/analyze_fortran.py --tree FUNCTION_NAME
# 测试单个模块（静默警告）
RUSTFLAGS="-A warnings" cargo test module_name 2>&1 | tail -10
# 或更简洁的方式
cargo test module_name -- --quiet 2>&1 | grep -E "^test|^running|^test result"
# === 编译 ===
# 编译检查
cargo build 2>&1 | grep error
# 更新追踪表
python3 .claude/skills/fortran-analyzer/scripts/analyze_fortran.py > fortran_analysis.csv
# 编译检查（静默警告）
RUSTFLAGS="-A warnings" cargo build 2>&1 | tail -5
# === 测试 ===
# 单模块测试（推荐）
RUSTFLAGS="-A warnings" cargo test target 2>&1 | tail -10
# I/O 模块测试
cargo test io:: 2>&1 | grep -E "^test |^test result"
```
---
## 项目结构
```
rust/src/
├── math/ # 函数 (85+ 个 .rs 文件)
├── state/ # COMMON 块 (8 个模块)
├── io/ # I/O 兼容层
│ ├── mod.rs # 模块入口，单元号常量
│ ├── reader.rs # FortranReader（自由格式）
│ ├── writer.rs # FortranWriter（格式化输出）
│ ├── model.rs # fort.7/8 模型文件
│ ├── input.rs # fort.5 主输入
│ └── format.rs # FORMAT 解析
├── math/ # 纯计算函数 (120+ 个 .rs 文件)
├── state/ # COMMON 块 (8 个模块)
│ ├── constants.rs # BASICS.FOR
│ ├── atomic.rs # ATOMIC.FOR
│ ├── model.rs # MODELQ.FOR
@ -178,21 +415,21 @@ rust/src/
│ ├── iterat.rs # ITERAT.FOR
│ ├── alipar.rs # ALIPAR.FOR
│ └── odfpar.rs # ODFPAR.FOR
└── data.rs # 静态数据（DATA 语句）
└── data.rs # 静态数据（DATA 语句）
```
## 详细参考
---
完整的陷阱列表和解决方案见：`.learnings/LEARNINGS.md`
## 相关文档
包含 14 个实际案例：
- F01-F02: 索引转换、表达式解析
- F03-F05: 类型推断、精度、溢出
- F06-F08: COMMON 块、测试数据、可变引用
- F09-F11: 依赖分析、列重叠、公式验证
- F12-F14: 大型结构体、GOTO 转换、mut 变量
| 文档 | 内容 |
|------|------|
| `.learnings/LEARNINGS.md` | 14 个实际案例（索引、表达式、COMMON 等） |
| `docs/TLUSTY_IO_FILES.md` | 完整 I/O 文件映射 |
| `docs/SYNSPEC_IO_FILES.md` | SYNSPEC I/O 文件 |
| `docs/IO_COMPATIBILITY_LAYER.md` | I/O 兼容层设计 |
重构前必读：**Quick Reference - Refactoring Checklist**（14 项检查）
---
## 相关 Skills
@ -201,3 +438,28 @@ rust/src/
| `fortran-extractor` | 提取 Fortran 文件 | ✅ 已完成 |
| `fortran-analyzer` | 分析依赖关系 | 活跃使用 |
| `fortran-to-rust` | 执行重构 | 本 skill |
| `self-improving-agent` | 记录经验教训 | 建议配合使用 |
---
## 经验记录
重构过程中遇到问题或发现新模式时，使用 self-improving-agent 记录：
```bash
# 记录到 .learnings/LEARNINGS.md
# 格式：
## [LRN-YYYYMMDD-XXX] category
**Priority**: high | medium | low
**Status**: pending | resolved | promoted
### Summary
一句话总结
### Details
详细说明
### Metadata
- Source: 模块名
- Tags: 关键词
```

289
.learnings/LEARNINGS.md
View File

@ -426,10 +426,12 @@ opctab.rs 原文档只提到"插值计算"，漏掉了：
重构新函数前检查：
- [ ] 新模块放到 src/math/ 目录（不是 src/io/）
- [ ] 是否有 INCLUDE 语句 (除 IMPLIC.FOR 外)
- [ ] 是否使用 COMMON 块
- [ ] COMMON 块结构体是否已存在于其他模块
- [ ] 是否有文件 I/O (OPEN, READ, WRITE)
- [ ] 有 I/O 的模块提供纯计算版本 + 带 I/O 包装版本
- [ ] 数组索引是否需要 -1 调整
- [ ] 循环变量是否可能变负 (用 isize/i32)
- [ ] 多项式近似精度是否需要放宽
@ -828,3 +830,290 @@ assert!(result.dulog.is_finite());
- HESOL6: 耦合系统求解器（Newton-Raphson + Ng 加速）
- MPARTF: 配分函数计算（Irwin 多项式数据）
- ENTENE: 内能和熵计算
---
## [LRN-20260322-012] correction
**Logged**: 2026-03-22T20:00:00Z
**Priority**: high
**Status**: resolved
**Area**: backend
### Summary
src/io/ 目录专用于 Fortran IO 兼容层，所有重构的模块暂时放到 src/math/
### Details
项目结构约定：
- `src/io/` - Fortran 风格的 I/O 兼容层（FortranReader, FortranWriter, ModelFile 等）
- `src/math/` - 所有重构的 Fortran 函数（包括有 I/O 操作的）
重构的模块即使有 WRITE 语句也放到 `src/math/`，因为：
1. I/O 兼容层是基础设施代码
2. 重构代码暂时都放 math，后续统一整理
### Suggested Action
重构新模块时，无论是否有 I/O，都创建在 src/math/ 目录下
### Metadata
- Source: user_feedback
- Related Files: accelp.rs, chctab.rs
- Tags: project_structure, io, math
---
## [LRN-20260322-013] best_practice
**Logged**: 2026-03-22T20:00:00Z
**Priority**: medium
**Status**: resolved
**Area**: backend
### Summary
有 I/O 的模块提供两个版本：纯计算函数 + 带 I/O 包装函数
### Details
对于有 Fortran WRITE 语句的模块，提供两个版本：
```rust
// 纯计算函数（可独立测试）
pub fn accelp(params: &mut AccelpParams) -> Option<AccelpResult> { ... }
// 带 I/O 输出的包装函数
pub fn accelp_io<W: std::io::Write>(
params: &mut AccelpParams,
writer: &mut FortranWriter<W>,
) -> Result<Option<AccelpResult>> { ... }
```
### Metadata
- Source: fortran-to-rust refactoring
- Related Files: accelp.rs
- Tags: rust, io, refactoring, testing
---
## [LRN-20260322-014] correction
**Logged**: 2026-03-22T21:00:00Z
**Priority**: high
**Status**: resolved
**Area**: backend
### Summary
FortranWriter 使用 write_raw() + write_newline()，没有 write_line() 方法
### Details
```rust
// 错误：FortranWriter 没有 write_line() 方法
writer.write_line("text")?;
// 正确：使用 write_raw() + write_newline()
writer.write_raw("text")?;
writer.write_newline()?;
```
### Metadata
- Source: fortran-to-rust refactoring
- Related Files: corrwm.rs, output.rs
- Tags: rust, io, fortranwriter
---
## [LRN-20260322-015] correction
**Logged**: 2026-03-22T21:00:00Z
**Priority**: high
**Status**: resolved
**Area**: backend
### Summary
format_exp_fortran() 需要 4 个参数：(val, width, decimals, use_d)
### Details
```rust
// 错误：只有 2 个参数
format_exp_fortran(val, 17)
// 正确：4 个参数
format_exp_fortran(val, 17, 8, true) // width=17, decimals=8, use_d=true
```
对应 Fortran 格式 `1PD17.8` 或 `D17.8`。
### Metadata
- Source: fortran-to-rust refactoring
- Related Files: corrwm.rs
- Tags: rust, io, formatting
---
## [LRN-20260322-016] insight
**Logged**: 2026-03-22T21:00:00Z
**Priority**: high
**Status**: resolved
**Area**: backend
### Summary
ODF 相关数据分散在多个结构体中
### Details
ODF（不透明度分布函数）数据分布在 `src/state/odfpar.rs` 的多个结构体：
- `OdfFrq`: xdo, kdo（频率数据）
- `OdfMod`: i1odf, i2odf, nqlodf（模型数据）
- `OdfStk`: xkij, wl0, fij（Stark 展宽数据）
- `OdfCtr`: jndodf（跃迁 ODF 索引）
重构 ODF 相关模块时需要同时引用这些结构体。
### Metadata
- Source: fortran-to-rust refactoring
- Related Files: odfhys.rs, odfpar.rs
- Tags: rust, struct, odf
---
## [LRN-20260322-017] correction
**Logged**: 2026-03-22T21:00:00Z
**Priority**: critical
**Status**: resolved
**Area**: backend
### Summary
Fortran 2D 数组 KDO(4,MHOD) → Rust 时注意维度转置
### Details
Fortran 数组 `KDO(4,MHOD)` 在 Rust 中定义为 `kdo: vec![vec![0; 4]; MHOD]`：
- Fortran 访问 `KDO(IK, JND)` 其中 IK=1-4, JND=1-MHOD
- Rust 访问 `kdo[JND-1][IK-1]`（转置后的索引）
```rust
// 错误：按 Fortran 顺序访问
let val = kdo[ik][jnd]; // ik=0-3 会越界，因为第一维只有 MHOD=3
// 正确：按转置后的顺序访问
let val = kdo[jnd][ik]; // jnd=0-2, ik=0-3
```
### Suggested Action
重构 2D 数组时，检查 Rust 结构体定义的维度顺序，不要假设与 Fortran 相同
### Metadata
- Source: fortran-to-rust refactoring
- Related Files: odfhys.rs, odfpar.rs
- Tags: rust, array, indexing, fortran
---
## [LRN-20260322-018] correction
**Logged**: 2026-03-22T21:00:00Z
**Priority**: high
**Status**: resolved
**Area**: backend
### Summary
xi2 在 InvInt 结构体中，不在 InpPar；iz 在 IonPar 中，不在 AtoPar
### Details
```rust
// 错误
params.inppar.xi2[i]
params.atopar.iz[i]
// 正确
params.inppar.xi2[i] // xi2 实际在 InvInt 中，需要单独传递
params.ionpar.iz[i] // iz 在 IonPar 中
```
### Metadata
- Source: fortran-to-rust refactoring
- Related Files: odfhys.rs
- Tags: rust, struct, field
---
## 本次会话完成的模块 (2026-03-22 晚)
| 模块 | 测试数 | 状态 |
|------|--------|------|
| `corrwm.rs` | 6 | ✅ 通过 |
| `odfhys.rs` | 3 | ✅ 通过 |
重构要点：
- CORRWM: 频率点标志和减法权重管理
- ODFHYS: 氢线 ODF 初始化（简化模式和完整模式）
---
## [LRN-20260323-019] correction
**Logged**: 2026-03-23T15:30:00Z
**Priority**: high
**Status**: resolved
**Area**: backend
### Summary
`crate` 是 Rust 保留关键字，不能用作变量名或字段名
### Details
```rust
// 错误：crate 是保留关键字
pub crate: &'a [[[f64; MCFIT]; MXTCOL]],
// 正确：使用其他名称
pub crate_tab: &'a [[[f64; MCFIT]; MXTCOL]],
```
### Suggested Action
重构 Fortran 变量名时，检查是否与 Rust 关键字冲突
### Metadata
- Source: fortran-to-rust refactoring
- Related Files: colis.rs
- Tags: rust, keyword, naming
- See Also: LRN-20260321-F03
---
## [LRN-20260323-020] best_practice
**Logged**: 2026-03-23T15:30:00Z
**Priority**: medium
**Status**: resolved
**Area**: tests
### Summary
测试中数值字面量需要显式类型标注以避免类型推断失败
### Details
```rust
// 错误：无法推断类型
let t1 = 5000.0;
let cs1 = csmpl1(t1.sqrt(), 5.0, 1.0); // t1.sqrt() 类型不明
// 正确：显式标注
let t1: f64 = 5000.0;
let cs1 = csmpl1(t1.sqrt(), 5.0, 1.0);
```
### Metadata
- Source: fortran-to-rust refactoring
- Related Files: colis.rs
- Tags: rust, type_inference, testing
- See Also: LRN-20260321-F03
---
## 本次会话完成的模块 (2026-03-23)
| 模块 | 测试数 | 状态 |
|------|--------|------|
| `colis.rs` | 5 | ✅ 通过 |
| `bpopt.rs` | 3 | ✅ 通过 |
重构要点：
- COLIS: 其他物种碰撞速率驱动程序（Seaton/Allen/Van Regemorter 公式，表格化数据处理）
- BPOPT: B 矩阵优化列计算（温度/电子密度导数，LTE/非LTE 模式）

21
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@ -484,6 +484,26 @@ dependencies = [
"unicode-ident",
]
[[package]]
name = "thiserror"
version = "2.0.18"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "4288b5bcbc7920c07a1149a35cf9590a2aa808e0bc1eafaade0b80947865fbc4"
dependencies = [
"thiserror-impl",
]
[[package]]
name = "thiserror-impl"
version = "2.0.18"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "ebc4ee7f67670e9b64d05fa4253e753e016c6c95ff35b89b7941d6b856dec1d5"
dependencies = [
"proc-macro2",
"quote",
"syn",
]
[[package]]
name = "tinytemplate"
version = "1.2.1"
@ -504,6 +524,7 @@ dependencies = [
"ndarray",
"num-complex",
"num-traits",
"thiserror",
]
[[package]]

1
Cargo.toml
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@ -9,6 +9,7 @@ ndarray = "0.15"
num-traits = "0.2"
num-complex = "0.4"
anyhow = "1.0"
thiserror = "2.0"
[dev-dependencies]
approx = "0.5"

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@ -0,0 +1,427 @@
# Fortran I/O 兼容层设计
## 目标
1. 读取与 Fortran 相同格式的输入文件
2. 生成与 Fortran 相同格式的输出文件
3. 便于 A/B 测试对比
## TLUSTY I/O 模式分析
### 单元号映射
| Fortran 单元 | 文件 | 用途 | 格式 |
|-------------|------|------|------|
| 5 | stdin | 输入命令 | 格式化 |
| 6 | stdout | 进度/结果输出 | 格式化 |
| 7 | fort.7 | 模型输出 | 格式化 |
| 8 | fort.8 | 模型输入 | 格式化 |
| 9 | fort.9 | 频率网格 | 格式化 |
| 91-93 | 临时 | 内部暂存 | UNFORMATTED |
### 输入格式特点
```fortran
! 自由格式读取（list-directed）
READ(IBUFF,*) TEFF, GRAV ! 35000. 4.0
! 字符串用单引号
READ(IBUFF,*) TYPION ! ' H 1'
! 行内注释用 !
35000. 4.0 ! TEFF, GRAV
```
### 输出格式特点
```fortran
! FORMAT 语句控制
WRITE(6,604) ION,TYPION(ION),N0I,N1I,NKI,IZ(ION)
604 FORMAT(1H ,I3,2X,A4,6I6,1PD15.3)
! 科学计数法
3.289007E+04 3.010526E+08 5.839922E-16
```
## Rust 架构设计
### 目录结构
```
src/
├── io/
│ ├── mod.rs # I/O 模块入口
│ ├── reader.rs # Fortran 格式输入解析
│ ├── writer.rs # Fortran 格式输出
│ ├── units.rs # 单元号管理
│ └── format.rs # FORMAT 语句模拟
├── math/ # 纯计算（已有）
└── main.rs # 入口点
```
### 核心设计
#### 1. 输入解析器 (reader.rs)
```rust
/// Fortran 风格的自由格式读取器
pub struct FortranReader<R: BufRead> {
inner: R,
current_line: String,
line_number: usize,
}
impl<R: BufRead> FortranReader<R> {
/// 读取一行，处理注释
pub fn read_line(&mut self) -> io::Result<&str> {
loop {
self.current_line.clear();
self.inner.read_line(&mut self.current_line)?;
self.line_number += 1;
// 去除行内注释
if let Some(pos) = self.current_line.find('!') {
self.current_line.truncate(pos);
}
let trimmed = self.current_line.trim();
if !trimmed.is_empty() {
return Ok(trimmed);
}
}
}
/// 读取值（模拟 READ(*,*)）
pub fn read_values<T: FromFortran>(&mut self) -> io::Result<T> {
let line = self.read_line()?;
T::from_fortran_str(line)
}
}
/// 从 Fortran 字符串解析的 trait
pub trait FromFortran: Sized {
fn from_fortran_str(s: &str) -> io::Result<Self>;
}
impl FromFortran for f64 {
fn from_fortran_str(s: &str) -> io::Result<Self> {
// 处理 Fortran 的 'D' 和 'E' 指数符号
let s = s.to_uppercase().replace('D', "E");
s.trim().parse().map_err(|e| io::Error::new(io::ErrorKind::InvalidData, e))
}
}
impl FromFortran for bool {
fn from_fortran_str(s: &str) -> io::Result<Self> {
match s.trim().to_uppercase().as_str() {
"T" | ".TRUE." => Ok(true),
"F" | ".FALSE." => Ok(false),
_ => Err(io::Error::new(io::ErrorKind::InvalidData, "invalid boolean")),
}
}
}
```
#### 2. 输出格式化器 (writer.rs)
```rust
/// Fortran 格式输出写入器
pub struct FortranWriter<W: Write> {
inner: W,
}
impl<W: Write> FortranWriter<W> {
/// 按 FORMAT 规范写入
pub fn write_formatted(&mut self, format: &FormatSpec, values: &[Value]) -> io::Result<()> {
let output = format.apply(values);
write!(self.inner, "{}", output)
}
/// 写入科学计数法（模拟 1PD15.3）
pub fn write_exp(&mut self, val: f64, width: usize, decimals: usize) -> io::Result<()> {
let s = format_exp_fortran(val, width, decimals);
write!(self.inner, "{}", s)
}
}
/// Fortran 风格的科学计数法
fn format_exp_fortran(val: f64, width: usize, decimals: usize) -> String {
if val == 0.0 {
return format!("{:>width$}", "0.0", width = width);
}
let abs_val = val.abs();
let exp = abs_val.log10().floor() as i32;
// Fortran 格式: ±0.XXXXE±YY 或 ±0.XXXXD±YY
let mantissa = val / 10f64.powi(exp);
let sign = if val >= 0.0 { " " } else { "" };
format!("{sign}{mantissa:width$.decimals$}E{exp:+03}")
}
```
#### 3. 单元号管理 (units.rs)
```rust
use std::collections::HashMap;
use std::fs::File;
use std::io::{BufReader, BufWriter, Read, Write};
/// 文件单元管理器（模拟 Fortran 单元号）
pub struct FortranUnits {
units: HashMap<u8, Box<dyn UnitFile>>,
}
trait UnitFile {
fn as_reader(&mut self) -> Option<&mut dyn BufRead>;
fn as_writer(&mut self) -> Option<&mut dyn Write>;
}
impl FortranUnits {
pub fn new() -> Self {
let mut units = HashMap::new();
// 默认单元
units.insert(5, Box::new(StdinUnit::new()) as Box<dyn UnitFile>);
units.insert(6, Box::new(StdoutUnit::new()) as Box<dyn UnitFile>);
Self { units }
}
/// 打开文件到指定单元
pub fn open(&mut self, unit: u8, path: &str, status: OpenStatus) -> io::Result<()> {
let file = File::open(path)?;
let reader = BufReader::new(file);
self.units.insert(unit, Box::new(FileReader { inner: reader }));
Ok(())
}
/// 读取
pub fn read_line(&mut self, unit: u8) -> io::Result<String> {
if let Some(u) = self.units.get_mut(&unit) {
if let Some(reader) = u.as_reader() {
let mut line = String::new();
reader.read_line(&mut line)?;
return Ok(line);
}
}
Err(io::Error::new(io::ErrorKind::NotFound, "unit not found"))
}
/// 写入
pub fn write(&mut self, unit: u8, data: &str) -> io::Result<()> {
if let Some(u) = self.units.get_mut(&unit) {
if let Some(writer) = u.as_writer() {
return writer.write_all(data.as_bytes());
}
}
Err(io::Error::new(io::ErrorKind::NotFound, "unit not found"))
}
}
```
#### 4. FORMAT 解析器 (format.rs)
```rust
/// Fortran FORMAT 规范
#[derive(Debug, Clone)]
pub struct FormatSpec {
items: Vec<FormatItem>,
}
#[derive(Debug, Clone)]
pub enum FormatItem {
Integer { width: usize },
Float { width: usize, decimals: usize, exponential: bool },
String { width: usize },
Char(char),
Newline,
Skip,
}
impl FormatSpec {
/// 解析 FORMAT 字符串
/// 例如: "(I3,2X,A4,6I6,1PD15.3)"
pub fn parse(s: &str) -> Result<Self, FormatError> {
// 移除外层括号
let s = s.trim_start_matches('(').trim_end_matches(')');
let mut items = Vec::new();
let mut chars = s.chars().peekable();
while let Some(&c) = chars.peek() {
match c {
'I' | 'i' => items.push(Self::parse_int(&mut chars)?),
'F' | 'f' => items.push(Self::parse_float(&mut chars)?),
'E' | 'e' | 'D' | 'd' => items.push(Self::parse_exp(&mut chars)?),
'A' | 'a' => items.push(Self::parse_string(&mut chars)?),
'X' | 'x' => { chars.next(); items.push(FormatItem::Skip); }
'/' => { chars.next(); items.push(FormatItem::Newline); }
'1'..='9' => {
let repeat = Self::parse_number(&mut chars)?;
// 处理重复计数
}
_ => { chars.next(); }
}
}
Ok(FormatSpec { items })
}
/// 应用格式到值
pub fn apply(&self, values: &[Value]) -> String {
let mut output = String::new();
let mut val_idx = 0;
for item in &self.items {
match item {
FormatItem::Integer { width } => {
if let Some(Value::Int(v)) = values.get(val_idx) {
output.push_str(&format!("{:>width$}", v));
val_idx += 1;
}
}
FormatItem::Float { width, decimals, exponential } => {
if let Some(Value::Float(v)) = values.get(val_idx) {
if *exponential {
output.push_str(&format_exp_fortran(*v, *width, *decimals));
} else {
output.push_str(&format!("{:>width$.decimals$}", v));
}
val_idx += 1;
}
}
FormatItem::String { width } => {
if let Some(Value::Str(s)) = values.get(val_idx) {
output.push_str(&format!("{:<width$}", s));
val_idx += 1;
}
}
FormatItem::Char(c) => output.push(*c),
FormatItem::Newline => output.push('\n'),
FormatItem::Skip => output.push(' '),
}
}
output
}
}
```
### 使用示例
```rust
use tlusty::io::{FortranReader, FortranWriter, FortranUnits};
use tlusty::math::some_calculation;
fn main() -> io::Result<()> {
// 初始化单元
let mut units = FortranUnits::new();
units.open(8, "model_input.dat", OpenStatus::Old)?;
units.open(7, "model_output.dat", OpenStatus::Replace)?;
// 读取输入
let reader = FortranReader::new(stdin().lock());
let teff: f64 = reader.read_values()?;
let grav: f64 = reader.read_values()?;
// 调用纯计算函数
let result = some_calculation(teff, grav);
// 写入输出（Fortran 格式）
let mut writer = FortranWriter::new(units.get_writer(7)?);
writer.write_exp(result.temperature, 15, 3)?;
writer.write_exp(result.pressure, 15, 3)?;
Ok(())
}
```
## 测试策略
### 1. 单元测试
```rust
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_format_exp() {
assert_eq!(
format_exp_fortran(3.289e4, 15, 3),
" 3.289E+04"
);
}
#[test]
fn test_read_values() {
let input = "35000. 4.0 ! TEFF, GRAV\n";
let mut reader = FortranReader::new(input.as_bytes());
let teff: f64 = reader.read_values().unwrap();
let grav: f64 = reader.read_values().unwrap();
assert_relative_eq!(teff, 35000.0);
assert_relative_eq!(grav, 4.0);
}
}
```
### 2. 集成测试
```rust
#[test]
fn test_hhe_model() {
// 运行 Rust 版本
let rust_output = run_tlusty_rust("tests/hhe/hhe35lt.5");
// 读取 Fortran 参考输出
let fortran_output = fs::read_to_string("tests/hhe/hhe35lt.7.bak").unwrap();
// 对比
assert_outputs_match(&rust_output, &fortran_output, tolerance=1e-6);
}
```
## 重构策略
对于有 I/O 的模块：
1. **分离 I/O 和计算**
```rust
// ❌ 混合
pub fn read_and_calculate() -> Result {
let input = read_from_file()?; // I/O
let result = calculate(input); // 计算
write_to_file(result)?; // I/O
Ok(result)
}
// ✅ 分离
pub fn calculate(input: Input) -> Output { ... } // 纯函数，可测试
pub fn run() -> Result {
let input = read_from_file()?;
let result = calculate(input);
write_to_file(result)?;
Ok(result)
}
```
2. **保持格式兼容**
- 输入解析器必须接受 Fortran 格式
- 输出必须与 Fortran 输出字节级兼容（用于 diff）
3. **渐进式重构**
- 先实现纯计算部分
- 后实现 I/O 包装层
- 最后集成测试
## 实现优先级
1. **Phase 1**: 实现 `FortranReader`（输入解析）
2. **Phase 2**: 实现 `FortranWriter`（输出格式化）
3. **Phase 3**: 实现 `FortranUnits`（文件管理）
4. **Phase 4**: 集成测试框架

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# SYNSPEC 输入输出文件完整文档
## 概述
SYNSPEC 是光谱合成程序，使用 TLUSTY 计算的大气模型计算理论光谱。
本文档记录 SYNSPEC 所有文件单元的用途、格式和内容。
**相关文档**: TLUSTY I/O 文件见 `docs/TLUSTY_IO_FILES.md`
---
## 第一部分：核心输入/输出
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **5** | stdin | 主输入 | 输入 | 格式化 | fort.55.lin 或 fort.55.con |
| **6** | stdout | 标准输出 | 输出 | 格式化 | 进度和诊断信息 |
| **7** | fort.7 | 光谱输出 | 输出 | 格式化 | 计算的谱 flux |
| **8** | fort.8 / bfactors | 模型输入 | 输入 | 格式化 | 大气模型或 NLTE 系数 |
---
## 第二部分：谱线数据文件
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **3** | fort.3 | 分子线列表 | 输入 | 格式化 | 分子谱线列表文件名 |
| **11** | fort.11 | Kurucz 线输出 | 输出 | 格式化 | 谱线数据输出 |
| **12** | fort.12 | 二进制光谱 | 输出 | 格式化 | 谱线数据（二进制/格式化） |
| **14** | fort.14 | 调试输出 | 输出 | 格式化 | 详细调试信息 |
| **17** | fort.17 | 谱线选择 | 输出 | 格式化 | 选中的谱线列表 |
| **19** | fort.19 | 原子线列表 | 输入 | 格式化 | 默认原子谱线列表 |
---
## 第三部分：轮廓/加宽文件
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **50** | fort.50 | Stark 轮廓 | 输出 | 格式化 | 氢 Stark 加宽数据 |
| **56** | fort.56 | He 轮廓 | 输出 | 格式化 | 氦线轮廓数据 |
| **57** | fort.57 | 分子线 | 输入 | 格式化 | 分子谱线列表 |
---
## 第四部分：控制/诊断文件
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **4** | fort.4 | 参数文件 | 输入 | 格式化 | 非标准参数文件 (NST) |
| **55** | fort.55.lin/.con | 输入参数 | 输入 | 格式化 | 谱线/连续谱计算参数 |
| **69** | fort.69 | 计时 | 输出 | 格式化 | 计算时间统计 |
| **84** | fort.84 | 参数值 | I/O | 格式化 | 优化参数值 |
| **95** | fort.95 | 线标识 | 输出 | 格式化 | 谱线标识信息 |
---
## 第五部分：原子数据文件
| 文件名 | 用途 | 说明 |
|--------|------|------|
| `./data/hydprf.dat` | 氢线轮廓 | H I Stark 加宽轮廓 |
| `./data/he1prf.dat` | He I 轮廓 | He I 线轮廓数据 |
| `./data/he2prf.dat` | He II 轮廓 | He II 线轮廓数据 |
| `./data/h1.dat` | H I 能级 | 氢原子能级数据 |
| `./data/he1.dat` | He I 能级 | 中性氦能级数据 |
| `./data/he2.dat` | He II 能级 | 氦离子能级数据 |
| `bfactors` | NLTE 系数 | NLTE 出发系数（替代 fort.8） |
| `RBF.DAT` | 辐射场边界 | 辐射 bracketing 数据 |
---
## 第六部分：文件格式详解
### 6.1 fort.55.lin (谱线计算输入)
```fortran
! Line 1: IFREQ=0, NFREQ, INLTE
0 50 0
! Line 2: IHYDPR, IHE1PR, IHE2PR (轮廓开关)
1 0 0 0
! Line 3: 不透明度开关
0 0 0 0 0
! Line 4: 其他开关
1 1 0 0 0
! Line 5: 分子开关
0 0 0
! Line 6: 波长范围和步长
20 100000 10 0 0.0001 4
! Line 7-8: 角度/通量选项
0 0
```
### 6.2 fort.55.con (连续谱计算输入)
```fortran
! 与 fort.55.lin 结构相同，但 IFREQ=0 表示连续谱
0 50 1
1 0 0 0
...
```
### 6.3 fort.7 (光谱输出)
```fortran
! 波长 flux
3500.00 1.234E+14
3501.00 1.235E+14
...
```
### 6.4 fort.8 / bfactors (模型输入)
与 TLUSTY fort.7 格式相同，包含：
- 深度点数和参数
- 质量深度数组
- 温度、电子密度、质量密度、布居数
---
## 第七部分：有 I/O 的模块分析
| 模块 | 主要 I/O 操作 | 复杂度 |
|------|--------------|--------|
| **START** | 读取 fort.55 参数 | 中 |
| **INIBL0** | 初始化输入 | 中 |
| **NSTPAR** | 非标准参数 | 中 |
| **HYDINI** | 氢线轮廓 | 低 |
| **HE1INI** | He I 轮廓 | 低 |
| **HE2INI** | He II 轮廓 | 低 |
| **INPBF** | 读取 bfactors | 低 |
| **MOLEQ** | 分子线列表 | 中 |
| **OPDATA** | 不透明度数据 | 低 |
| **RDATA** | 原子数据 | 低 |
| **SIGAVS** | Stark 数据 | 低 |
---
## 第八部分：重构优先级
### 高优先级
| 文件 | 单元 | 用途 |
|------|------|------|
| fort.55.lin | 5 | 谱线计算参数 |
| fort.55.con | 5 | 连续谱计算参数 |
| fort.7 | 7 | 光谱输出 |
| fort.8 | 8 | 模型输入 |
### 中优先级
| 文件 | 单元 | 用途 |
|------|------|------|
| fort.11 | 11 | Kurucz 线输出 |
| fort.12 | 12 | 二进制光谱 |
| fort.17 | 17 | 谱线选择 |
### 低优先级
| 文件 | 单元 | 用途 |
|------|------|------|
| fort.14 | 14 | 调试 |
| fort.50 | 50 | Stark 轮廓 |
| fort.56 | 56 | He 轮廓 |
| fort.69 | 69 | 计时 |
| fort.95 | 95 | 线标识 |
---
## 附录：测试文件清单 (tests/synspec/hhe/)
| 文件 | 大小 | 说明 |
|------|------|------|
| fort.55.lin | 231 B | 谱线计算参数 |
| fort.55.con | 229 B | 连续谱计算参数 |
| fort.7 | 56 B | 光谱输出 |
| fort.8 | 45 KB | 模型输入 |
| fort.11 | 307 B | Kurucz 线 |
| fort.12 | 2.4 KB | 二进制光谱 |
| fort.14 | 6.8 KB | 调试输出 |
| fort.17 | 56 B | 谱线选择 |
| fort.57 | 0 B | 分子线（空）|
| fort.69 | 37 B | 计时 |
| fort.84 | 352 B | 参数值 |
| fort.95 | 1.6 KB | 线标识 |

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# TLUSTY 输入输出文件完整文档
## 概述
TLUSTY 使用 Fortran 风格的文件单元号（Unit Numbers）进行 I/O 操作。
本文档记录 TLUSTY 所有文件单元的用途、格式和内容。
**相关文档**: SYNSPEC I/O 文件见 `docs/SYNSPEC_IO_FILES.md`
---
## 第一部分：核心输入/输出
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **5** | stdin | 主输入文件 | 输入 | 格式化 | 命令行输入，包含所有模型参数 |
| **6** | stdout | 标准输出 | 输出 | 格式化 | 进度信息、警告、错误消息 |
| **7** | fort.7 | 模型输出 | 输出 | 格式化 | 最终模型数据（温度、密度、布居数） |
| **8** | fort.8 | 模型输入 | 输入 | 格式化 | 初始模型或重启模型数据 |
---
## 第二部分：迭代输出
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **9** | fort.9 | 收敛历史 | 输出 | 格式化 | 每次迭代的温度、电子密度变化 |
| **10** | fort.10 | 警告/慢收敛 | 输出 | 格式化 | 收敛问题诊断信息 |
| **11** | fort.11 | 辐射压力 | 输出 | 格式化 | 深度点辐射压力数据 |
| **12** | fort.12 | 模型快照 | 输出 | 格式化 | 迭代中间状态的模型数据 |
| **13** | fort.13 | 通量输出 | 输出 | 格式化 | 频率点通量数据 |
| **14** | fort.14 | 角度分布 | 输出 | 格式化 | 辐射强度角度分布 |
---
## 第三部分：状态/调试输出
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **16** | fort.16 | 能级布居详情 | 输出 | 格式化 | 详细布居数变化信息 |
| **17** | fort.17 | 迭代模型 | 输出 | 格式化 | 迭代过程中的模型状态 |
| **18** | fort.18 | 迭代日志 | 输出 | 格式化 | 迭代步骤日志（调试用） |
| **20** | fort.20 | 备份模型 | 输出 | 格式化 | 模型备份（用于重启） |
| **22** | fort.22 | 模型快照 | 输出 | 格式化 | 另一种格式的模型快照 |
---
## 第四部分：ODF/不透明度文件
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **40** | RBF.DAT | 辐射bracketing | 输入 | 格式化 | 辐射场参数文件 |
| **82** | fort.82 | 谱线统计 | 输出 | 格式化 | 谱线频率范围统计 |
| **84** | fort.84 | 参数值 | I/O | 格式化 | 参数优化值 |
| **86** | fort.86 | 冷却率 | 输出 | 格式化 | 各深度点冷却率 |
| **87** | fort.87 | 冷却分解 | 输出 | 格式化 | 按离子分解的冷却率 |
| **88** | fort.88 | 冷却对比 | 输出 | 格式化 | 冷却率对比数据 |
---
## 第五部分：控制参数文件
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **44** | fort.44 | 收敛控制 | 输入 | 格式化 | 自定义收敛参数 |
| **57** | (动态) | 准静态线数据 | 输入 | 格式化 | ALLARD 准静态线 |
| **58** | (动态) | He 数据 | 输入 | 格式化 | 氦原子数据表 |
| **59** | (动态) | He 数据 | 输入 | 格式化 | 氦原子数据表 |
| **69** | fort.69 | 计时信息 | 输出 | 格式化 | 性能计时数据 |
---
## 第六部分：临时/暂存文件
| 单元号 | 文件名 | 用途 | 方向 | 格式 | 说明 |
|--------|--------|------|------|------|------|
| **91** | (SCRATCH) | 暂存1 | I/O | **无格式** | 二进制暂存 |
| **92** | (SCRATCH) | 暂存2 | I/O | **无格式** | 二进制暂存 |
| **93** | (SCRATCH) | 暂存3 | I/O | **无格式** | 二进制暂存 |
---
## 第七部分：原子数据文件
### 7.1 能级数据文件 (*.dat)
| 模式 | 示例文件 | 说明 |
|------|---------|------|
| `[元素][离子].dat` | h1.dat, he1.dat, c1.dat | 原子能级数据 |
| `[元素][离子]_[n]+[m]lev.dat` | al2_20+9lev.dat | 自定义能级数 |
| `[元素][离子]hyd.dat` | al4hyd.dat | 氢化物数据 |
### 7.2 光谱数据文件 (*.t)
| 模式 | 示例文件 | 说明 |
|------|---------|------|
| `[元素][离子].t` | c1.t, ca1.t, al1.t | Kurucz 光谱线数据 |
### 7.3 CIA 数据 (碰撞诱导吸收)
| 文件名 | 说明 |
|--------|------|
| `CIA_H2H.dat` | H₂-H 碰撞吸收 |
| `CIA_H2H2.dat` | H₂-H₂ 碰撞吸收 |
| `CIA_H2He.dat` | H₂-He 碰撞吸收 |
| `CIA_HHe.dat` | H-He 碰撞吸收 |
### 7.4 Stark 加宽数据
| 文件名 | 说明 |
|--------|------|
| `lemke.dat` | Lemke H Stark 线宽 |
| `tremblay.dat` | Tremblay H Stark 线宽 |
| `laquasi.dat` | Lyman-α 准静态轮廓 |
| `lbquasi.dat` | Lyman-β 准静态轮廓 |
| `lgquasi.dat` | Lyman-γ 准静态轮廓 |
| `lhquasi.dat` | Lyman 系其他线 |
### 7.5 其他数据文件
| 文件名 | 说明 |
|--------|------|
| `absopac.dat` | 吸收不透明度 |
| `ioniz.dat` | 电离数据 |
| `irwin_bc.dat` | Irwin 边界条件 |
| `irwin_orig.dat` | Irwin 原始数据 |
| `ptab.dat` | 压力表 |
| `stab.dat` | 自由能表 |
| `xenomorph.blue.dat` | XENOMORPH 蓝端 |
| `xenomorph.red.dat` | XENOMORPH 红端 |
| `RBF.DAT` | 辐射场边界 |
---
## 第八部分：文件格式详解
### 8.1 fort.5 (主输入)
```fortran
35000. 4.0 ! TEFF, GRAV (有效温度K, log g)
T T ! LTE, LTGRAY (LTE开关, 灰大气开关)
'' ! 可选参数文件名（空=无）
*-----------------------------------------------------------------
* frequencies
50 ! NFREAD (频率点数)
*-----------------------------------------------------------------
* data for atoms
8 ! NATOMS (原子种类数)
* mode abn modpf
2 0 0 ! 模式, 丰度, 配分函数模式
...
*-----------------------------------------------------------------
* data for ions
*iat iz nlevs ilast ilvlin nonstd typion filei
1 0 9 0 100 0 ' H 1' './data/h1.dat'
...
```
### 8.2 fort.7/fort.8 (模型文件)
```fortran
! 头部: ND, NUMPAR
70 3
! 质量深度数组
1.000E+00 9.500E-01 ... 1.000E-10
! 每个深度点
! TEMP(ID) ELEC(ID) DENS(ID) [TOTN(ID)] [POPUL(1..NLEVEL)]
```
### 8.3 fort.9 (收敛历史)
```fortran
RELATIVE CHANGES OF VECTOR PSI
ITER ID TEMP NE POP RAD MAXIMUM ilev ifr
1 70 1.23E-02 2.45E-01 1.00E+00 0.00E+00 2.45E-01 5 10
...
```
---
## 第九部分：有 I/O 的模块分析
| 模块 | 主要 I/O 操作 | 复杂度 |
|------|--------------|--------|
| **INITIA** | 打开所有输入文件 | 高 |
| **OUTPUT** | 写入 fort.7, fort.12, fort.22 | 中 |
| **READBF** | 读取原子数据文件 | 低 |
| **PRSENT** | 打印进度到 fort.6 | 低 |
| **TIMING** | 写入 fort.69 | 低 |
| **OPFRAC** | 读取 ODF 文件 | 中 |
| **INILAM** | 初始化谱线数据 | 高 |
| **KURUCZ** | 读取 Kurucz 格式模型 | 中 |
| **NSTPAR** | 读取非标准参数 | 中 |
| **MOLEQ** | 分子数据处理 | 中 |
| **OPDATA** | 读取不透明度数据 | 中 |
| **RDATA** | 读取原子数据 | 低 |
| **SIGAVE** | Stark 加宽数据 | 低 |
---
## 第十部分：重构优先级
### 高优先级（核心 I/O，必须实现）
| 文件 | 单元 | 用途 |
|------|------|------|
| fort.5 | 5 | 主输入 |
| fort.6 | 6 | 标准输出 |
| fort.7 | 7 | 模型输出 |
| fort.8 | 8 | 模型输入 |
### 中优先级（诊断/中间文件）
| 文件 | 单元 | 用途 |
|------|------|------|
| fort.9 | 9 | 收敛历史 |
| fort.11 | 11 | 辐射压力 |
| fort.12 | 12 | 模型快照 |
### 低优先级（调试/可选）
| 文件 | 单元 | 用途 |
|------|------|------|
| fort.10 | 10 | 警告 |
| fort.14 | 14 | 角度分布 |
| fort.16-18 | 16-18 | 调试 |
| fort.69 | 69 | 计时 |
| fort.82,84,86-88 | | ODF 诊断 |
---
## 附录：测试文件清单 (tests/tlusty/hhe/)
| 文件 | 大小 | 说明 |
|------|------|------|
| hhe35lt.5 | 984 B | 输入文件 |
| fort.7 | 45 KB | 模型输出 |
| fort.8 | 45 KB | 模型输入 |
| fort.9 | 139 KB | 收敛历史 |
| fort.10 | 1.2 KB | 警告 |
| fort.11 | 8 KB | 辐射压力 |
| fort.12 | 45 KB | 模型快照 |
| fort.14 | 96 KB | 角度分布 |
| fort.17 | 4.7 KB | 迭代模型 |
| fort.18 | 480 KB | 详细日志 |
| fort.22 | 45 KB | 模型快照 |
| fort.69 | 3.3 KB | 计时 |
| fort.82 | 4.5 KB | 谱线统计 |
| fort.84 | 1.9 KB | 参数值 |

430
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//! Fortran FORMAT 语句模拟
//!
//! 解析和应用 Fortran FORMAT 规范。
use super::{IoError, Result};
/// FORMAT 规范项
#[derive(Debug, Clone, PartialEq)]
pub enum FormatItem {
/// 整数 (Iw)
Integer { width: usize },
/// 浮点数 (Fw.d)
Float { width: usize, decimals: usize },
/// 科学计数法 (Ew.d / Dw.d)
Exponential {
width: usize,
decimals: usize,
use_d: bool,
},
/// 字符串 (Aw)
String { width: usize },
/// 字面字符 ('xxx')
Literal(String),
/// 空格 (nX)
Spaces(usize),
/// 换行 (/)
Newline,
/// 跳过 (nX 或 Tn)
Skip(usize),
/// 重复组 (n(...))
Group { repeat: usize, items: Vec<FormatItem> },
}
/// FORMAT 规范
#[derive(Debug, Clone)]
pub struct FormatSpec {
items: Vec<FormatItem>,
}
impl FormatSpec {
/// 解析 FORMAT 字符串
///
/// # 示例
///
/// ```
/// # use tlusty::io::FormatSpec;
/// let spec = FormatSpec::parse("(I3,2X,A4,6I6,1PD15.3)").unwrap();
/// ```
pub fn parse(s: &str) -> Result<Self> {
// 移除外层括号
let s = s.trim();
let s = if s.starts_with('(') && s.ends_with(')') {
&s[1..s.len() - 1]
} else {
s
};
let mut items = Vec::new();
let mut chars = s.chars().peekable();
while let Some(&c) = chars.peek() {
match c {
// 跳过空白
' ' | '\t' | ',' => {
chars.next();
}
// 字面字符串
'\'' | '"' => {
chars.next();
let quote = c;
let mut literal = String::new();
while let Some(&ch) = chars.peek() {
if ch == quote {
chars.next();
// 检查是否是转义引号
if chars.peek() == Some(&quote) {
literal.push(quote);
chars.next();
} else {
break;
}
} else {
literal.push(ch);
chars.next();
}
}
items.push(FormatItem::Literal(literal));
}
// 换行
'/' => {
chars.next();
items.push(FormatItem::Newline);
}
// 重复计数或格式码
'0'..='9' => {
let repeat = parse_number(&mut chars)?;
match chars.peek() {
Some(&'I') | Some(&'i') => {
chars.next();
let width = parse_number(&mut chars)?;
items.push(FormatItem::Integer { width });
}
Some(&'F') | Some(&'f') => {
chars.next();
let (width, decimals) = parse_width_decimals(&mut chars)?;
items.push(FormatItem::Float { width, decimals });
}
Some(&'E') | Some(&'e') => {
chars.next();
let (width, decimals) = parse_width_decimals(&mut chars)?;
items.push(FormatItem::Exponential {
width,
decimals,
use_d: false,
});
}
Some(&'D') | Some(&'d') => {
chars.next();
let (width, decimals) = parse_width_decimals(&mut chars)?;
items.push(FormatItem::Exponential {
width,
decimals,
use_d: true,
});
}
Some(&'A') | Some(&'a') => {
chars.next();
let width = parse_number(&mut chars).unwrap_or(0);
items.push(FormatItem::String { width });
}
Some(&'X') | Some(&'x') => {
chars.next();
items.push(FormatItem::Spaces(repeat));
}
Some(&'P') | Some(&'p') => {
// 比例因子，通常与 E/D 一起使用
chars.next();
// 下一个应该是 E 或 D
if let Some(&next) = chars.peek() {
if next == 'E' || next == 'e' || next == 'D' || next == 'd' {
chars.next();
let (width, decimals) = parse_width_decimals(&mut chars)?;
items.push(FormatItem::Exponential {
width,
decimals,
use_d: next == 'D' || next == 'd',
});
}
}
}
Some(&'(') => {
// 重复组
chars.next();
let group_items = parse_group(&mut chars)?;
items.push(FormatItem::Group {
repeat,
items: group_items,
});
}
_ => {
// 默认重复计数应用于下一个格式项
// 暂时忽略
}
}
}
// X (空格)
'X' | 'x' => {
chars.next();
items.push(FormatItem::Spaces(1));
}
// 格式码
'I' | 'i' => {
chars.next();
let width = parse_number(&mut chars)?;
items.push(FormatItem::Integer { width });
}
'F' | 'f' => {
chars.next();
let (width, decimals) = parse_width_decimals(&mut chars)?;
items.push(FormatItem::Float { width, decimals });
}
'E' | 'e' => {
chars.next();
let (width, decimals) = parse_width_decimals(&mut chars)?;
items.push(FormatItem::Exponential {
width,
decimals,
use_d: false,
});
}
'D' | 'd' => {
chars.next();
let (width, decimals) = parse_width_decimals(&mut chars)?;
items.push(FormatItem::Exponential {
width,
decimals,
use_d: true,
});
}
'A' | 'a' => {
chars.next();
let width = parse_number(&mut chars).unwrap_or(0);
items.push(FormatItem::String { width });
}
'T' | 't' => {
// Tab 定位
chars.next();
let _pos = parse_number(&mut chars)?;
items.push(FormatItem::Skip(0)); // 简化处理
}
// 1H 控制字符
'1' => {
chars.next();
if chars.peek() == Some(&'H') {
chars.next();
if let Some(&ch) = chars.peek() {
chars.next();
match ch {
'1' => items.push(FormatItem::Literal("\n".to_string())),
'0' => items.push(FormatItem::Literal("\n\n".to_string())),
' ' => {} // 空格
_ => items.push(FormatItem::Literal(ch.to_string())),
}
}
}
}
_ => {
chars.next();
}
}
}
Ok(FormatSpec { items })
}
/// 获取格式项
pub fn items(&self) -> &[FormatItem] {
&self.items
}
}
/// 解析数字
fn parse_number(chars: &mut std::iter::Peekable<std::str::Chars>) -> Result<usize> {
let mut num = String::new();
while let Some(&c) = chars.peek() {
if c.is_ascii_digit() {
num.push(c);
chars.next();
} else {
break;
}
}
num.parse()
.map_err(|e| IoError::FormatError(format!("invalid number: {}", e)))
}
/// 解析宽度和小数位数
fn parse_width_decimals(chars: &mut std::iter::Peekable<std::str::Chars>) -> Result<(usize, usize)> {
let width = parse_number(chars)?;
let decimals = if chars.peek() == Some(&'.') {
chars.next();
parse_number(chars)?
} else {
0
};
Ok((width, decimals))
}
/// 解析重复组
fn parse_group(chars: &mut std::iter::Peekable<std::str::Chars>) -> Result<Vec<FormatItem>> {
let mut items = Vec::new();
while let Some(&c) = chars.peek() {
if c == ')' {
chars.next();
break;
}
match c {
' ' | '\t' | ',' => {
chars.next();
}
'\'' | '"' => {
chars.next();
let quote = c;
let mut literal = String::new();
while let Some(&ch) = chars.peek() {
if ch == quote {
chars.next();
break;
}
literal.push(ch);
chars.next();
}
items.push(FormatItem::Literal(literal));
}
'/' => {
chars.next();
items.push(FormatItem::Newline);
}
'0'..='9' => {
let repeat = parse_number(chars)?;
match chars.peek() {
Some(&'I') | Some(&'i') => {
chars.next();
let width = parse_number(chars)?;
for _ in 0..repeat {
items.push(FormatItem::Integer { width });
}
}
Some(&'F') | Some(&'f') => {
chars.next();
let (width, decimals) = parse_width_decimals(chars)?;
for _ in 0..repeat {
items.push(FormatItem::Float { width, decimals });
}
}
Some(&'E') | Some(&'e') => {
chars.next();
let (width, decimals) = parse_width_decimals(chars)?;
for _ in 0..repeat {
items.push(FormatItem::Exponential {
width,
decimals,
use_d: false,
});
}
}
Some(&'X') | Some(&'x') => {
chars.next();
items.push(FormatItem::Spaces(repeat));
}
_ => {}
}
}
'I' | 'i' => {
chars.next();
let width = parse_number(chars)?;
items.push(FormatItem::Integer { width });
}
'F' | 'f' => {
chars.next();
let (width, decimals) = parse_width_decimals(chars)?;
items.push(FormatItem::Float { width, decimals });
}
'E' | 'e' => {
chars.next();
let (width, decimals) = parse_width_decimals(chars)?;
items.push(FormatItem::Exponential {
width,
decimals,
use_d: false,
});
}
_ => {
chars.next();
}
}
}
Ok(items)
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_parse_integer() {
let spec = FormatSpec::parse("(I3)").unwrap();
assert_eq!(spec.items().len(), 1);
assert_eq!(spec.items()[0], FormatItem::Integer { width: 3 });
}
#[test]
fn test_parse_float() {
let spec = FormatSpec::parse("(F10.3)").unwrap();
assert_eq!(spec.items().len(), 1);
assert_eq!(spec.items()[0], FormatItem::Float { width: 10, decimals: 3 });
}
#[test]
fn test_parse_exponential() {
// 1PD15.3 means scale factor 1P with D format
let spec = FormatSpec::parse("(1PD15.3)").unwrap();
assert_eq!(spec.items().len(), 1);
assert_eq!(
spec.items()[0],
FormatItem::Exponential {
width: 15,
decimals: 3,
use_d: true // D format
}
);
// 1PE15.3 means scale factor 1P with E format
let spec2 = FormatSpec::parse("(1PE15.3)").unwrap();
assert_eq!(
spec2.items()[0],
FormatItem::Exponential {
width: 15,
decimals: 3,
use_d: false // E format
}
);
}
#[test]
fn test_parse_complex() {
let spec = FormatSpec::parse("(I3,2X,A4,6I6)").unwrap();
assert!(spec.items().len() >= 3);
}
#[test]
fn test_parse_literal() {
let spec = FormatSpec::parse("('HELLO')").unwrap();
assert_eq!(spec.items().len(), 1);
assert_eq!(spec.items()[0], FormatItem::Literal("HELLO".to_string()));
}
#[test]
fn test_parse_newline() {
let spec = FormatSpec::parse("(/)").unwrap();
assert_eq!(spec.items().len(), 1);
assert_eq!(spec.items()[0], FormatItem::Newline);
}
}

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//! TLUSTY 主输入文件 (fort.5) 解析
//!
//! 解析 TLUSTY 的主输入文件，包含所有模型参数。
use std::path::Path;
use super::reader::FortranReader;
use super::Result;
/// TLUSTY 输入参数
#[derive(Debug, Clone)]
pub struct InputParams {
/// 有效温度 (K)
pub teff: f64,
/// 表面重力 (log g, cgs)
pub grav: f64,
/// LTE 开关
pub lte: bool,
/// 灰大气初始模型开关
pub ltgrey: bool,
/// 可选参数文件名
pub finstd: Option<String>,
/// 频率设置
pub frequencies: FrequencyParams,
/// 原子数据
pub atoms: Vec<AtomParams>,
/// 离子数据
pub ions: Vec<IonParams>,
/// 谱线数据
pub transitions: Option<TransitionParams>,
}
/// 频率参数
#[derive(Debug, Clone)]
pub struct FrequencyParams {
/// 频率点数
pub nfreq: usize,
/// 频率读取模式 (0=内部生成, >0=从文件读取)
pub nfread: i32,
}
/// 原子参数
#[derive(Debug, Clone)]
pub struct AtomParams {
/// 输入模式 (0=标准, 1=从文件读取)
pub mode: i32,
/// 丰度模式 (0=标准太阳丰度)
pub abn: i32,
/// 配分函数模式
pub modpf: i32,
}
/// 离子参数
#[derive(Debug, Clone)]
pub struct IonParams {
/// 原子序数 (1=H, 2=He, ...)
pub iat: usize,
/// 电离态 (0=中性, 1=一次电离, ...)
pub iz: usize,
/// 能级数
pub nlevs: usize,
/// 最后能级索引
pub ilast: i32,
/// 谱线能级数
pub ilvlin: i32,
/// 非标准数据标志
pub nonstd: i32,
/// 离子类型标识
pub typion: String,
/// 数据文件名
pub filei: String,
}
/// 谱线跃迁参数
#[derive(Debug, Clone)]
pub struct TransitionParams {
/// 跃迁数
pub ntrans: usize,
/// 跃迁列表
pub transitions: Vec<Transition>,
}
/// 单个跃迁
#[derive(Debug, Clone)]
pub struct Transition {
/// 下能级索引
pub ilow: usize,
/// 上能级索引
pub iup: usize,
/// 振子强度
pub fvalue: f64,
}
/// 读取输入文件
pub fn read_input_file<P: AsRef<Path>>(path: P) -> Result<InputParams> {
let reader = FortranReader::from_file(path)?;
InputParser::parse(reader)
}
/// 输入文件解析器
pub struct InputParser;
impl InputParser {
/// 解析输入文件
pub fn parse<R: std::io::BufRead>(mut reader: FortranReader<R>) -> Result<InputParams> {
// 第 1 行: TEFF, GRAV
reader.read_line()?;
let teff: f64 = reader.read_value()?;
let grav: f64 = reader.read_value()?;
// 第 2 行: LTE, LTGREY
reader.read_line()?;
let lte: bool = reader.read_value()?;
let ltgrey: bool = reader.read_value()?;
// 第 3 行: 可选参数文件名
reader.read_line()?;
let finstd_str: String = reader.read_string()?;
let finstd = if finstd_str.trim().is_empty() || finstd_str == "''" {
None
} else {
Some(finstd_str)
};
// 跳过分隔行
skip_separator(&mut reader)?;
// 频率设置（skip_separator 已经读取了第一行）
let nfread: i32 = reader.read_value()?;
let frequencies = FrequencyParams {
nfreq: if nfread > 0 { nfread as usize } else { 50 },
nfread,
};
// 跳过分隔行
skip_separator(&mut reader)?;
// 原子数据（skip_separator 已经读取了第一行）
let natoms: usize = reader.read_value()?;
let mut atoms = Vec::with_capacity(natoms);
for _ in 0..natoms {
reader.read_line()?;
let mode: i32 = reader.read_value()?;
let abn: i32 = reader.read_value()?;
let modpf: i32 = reader.read_value()?;
atoms.push(AtomParams { mode, abn, modpf });
}
// 跳过分隔行
skip_separator(&mut reader)?;
// 离子数据（skip_separator 已经读取了第一行）
let mut ions = Vec::new();
loop {
let iat: i32 = reader.read_value()?;
if iat == 0 {
break; // 结束标志
}
let iz: i32 = reader.read_value()?;
let nlevs: i32 = reader.read_value()?;
let ilast: i32 = reader.read_value()?;
let ilvlin: i32 = reader.read_value()?;
let nonstd: i32 = reader.read_value()?;
let typion: String = reader.read_string()?;
let filei: String = reader.read_string()?;
ions.push(IonParams {
iat: iat as usize,
iz: iz as usize,
nlevs: nlevs as usize,
ilast,
ilvlin,
nonstd,
typion,
filei,
});
// 读取下一行
reader.read_line()?;
}
// 尝试读取跃迁数据（可选）
let transitions = Self::try_read_transitions(&mut reader)?;
Ok(InputParams {
teff,
grav,
lte,
ltgrey,
finstd,
frequencies,
atoms,
ions,
transitions,
})
}
/// 尝试读取跃迁数据
fn try_read_transitions<R: std::io::BufRead>(
reader: &mut FortranReader<R>,
) -> Result<Option<TransitionParams>> {
// 跳过可能的分隔行
if reader.remaining().trim().starts_with('*') {
reader.read_line()?;
}
// 尝试读取跃迁数
let ntrans: i32 = match reader.read_value() {
Ok(v) => v,
Err(_) => return Ok(None),
};
if ntrans <= 0 {
return Ok(None);
}
let mut transitions = Vec::with_capacity(ntrans as usize);
for _ in 0..ntrans {
let ilow: usize = reader.read_value()?;
let iup: usize = reader.read_value()?;
let fvalue: f64 = reader.read_value()?;
transitions.push(Transition {
ilow,
iup,
fvalue,
});
}
Ok(Some(TransitionParams {
ntrans: ntrans as usize,
transitions,
}))
}
}
/// 跳过分隔行（以 * 开头）
fn skip_separator<R: std::io::BufRead>(reader: &mut FortranReader<R>) -> Result<()> {
loop {
reader.read_line()?;
if reader.remaining().trim().starts_with('*') {
continue;
}
break;
}
Ok(())
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_parse_simple_input() {
let input = r#"
35000. 4.0 ! TEFF, GRAV
T T ! LTE, LTGRAY
'' ! no change
*-----------------------------------------------------------------
* frequencies
50
*-----------------------------------------------------------------
* atoms
2
0 0 0
0 0 0
*-----------------------------------------------------------------
* ions
1 0 9 0 100 0 ' H 1' './data/h1.dat'
0 0 0 -1 0 0 ' ' ' '
"#;
let reader = FortranReader::from_str(input);
let params = InputParser::parse(reader).unwrap();
assert!((params.teff - 35000.0).abs() < 1.0);
assert!((params.grav - 4.0).abs() < 0.01);
assert!(params.lte);
assert!(params.ltgrey);
assert!(params.finstd.is_none());
assert_eq!(params.atoms.len(), 2);
assert_eq!(params.ions.len(), 1);
assert_eq!(params.ions[0].iat, 1);
assert_eq!(params.ions[0].typion, " H 1"); // 4-character ion type with leading space
}
#[test]
fn test_parse_ion_params() {
let input = " 1 0 9 0 100 0 ' H 1' './data/h1.dat'";
let mut reader = FortranReader::from_str(input);
let iat: i32 = reader.read_value().unwrap();
let iz: i32 = reader.read_value().unwrap();
let nlevs: i32 = reader.read_value().unwrap();
let ilast: i32 = reader.read_value().unwrap();
let ilvlin: i32 = reader.read_value().unwrap();
let nonstd: i32 = reader.read_value().unwrap();
let typion: String = reader.read_string().unwrap();
let filei: String = reader.read_string().unwrap();
assert_eq!(iat, 1);
assert_eq!(iz, 0);
assert_eq!(nlevs, 9);
assert_eq!(typion, " H 1");
assert_eq!(filei, "./data/h1.dat");
}
}

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//! TLUSTY/SYNSPEC I/O 兼容层
//!
//! 提供 Fortran 风格的输入输出功能，确保与原始 Fortran 代码的文件格式兼容。
//!
//! # 模块结构
//!
//! - `reader`: Fortran 自由格式读取器
//! - `writer`: Fortran 格式化输出
//! - `model`: fort.7/fort.8 模型文件
//! - `input`: fort.5 主输入解析
//! - `format`: FORMAT 语句模拟
//!
//! # 示例
//!
//! ```ignore
//! use tlusty::io::{FortranReader, ModelFile};
//!
//! // 读取模型文件
//! let model = ModelFile::read("fort.8")?;
//!
//! // 读取输入参数
//! let reader = FortranReader::from_file("fort.5")?;
//! let teff: f64 = reader.read_value()?;
//! let grav: f64 = reader.read_value()?;
//! ```
pub mod format;
pub mod input;
pub mod model;
pub mod reader;
pub mod writer;
pub use format::{FormatSpec, FormatItem};
pub use input::{InputParams, read_input_file};
pub use model::{ModelFile, ModelState, read_model, write_model};
pub use reader::{FortranReader, FromFortran};
pub use writer::{FortranWriter, format_exp_fortran};
/// 文件单元号常量（与 Fortran 保持一致）
pub mod units {
/// 标准输入
pub const STDIN: u8 = 5;
/// 标准输出
pub const STDOUT: u8 = 6;
/// 模型输出
pub const MODEL_OUT: u8 = 7;
/// 模型输入
pub const MODEL_IN: u8 = 8;
/// 收敛历史
pub const CONV_HIST: u8 = 9;
/// 警告输出
pub const WARNINGS: u8 = 10;
/// 辐射压力
pub const RAD_PRESS: u8 = 11;
/// 模型快照
pub const MODEL_SNAP: u8 = 12;
/// 通量输出
pub const FLUX_OUT: u8 = 13;
/// 角度分布
pub const ANG_DIST: u8 = 14;
/// 暂存文件
pub const SCRATCH: [u8; 3] = [91, 92, 93];
}
/// I/O 错误类型
#[derive(Debug, thiserror::Error)]
pub enum IoError {
#[error("文件格式错误: {0}")]
FormatError(String),
#[error("数值解析错误: {0}")]
ParseError(String),
#[error("文件未找到: {0}")]
FileNotFound(String),
#[error("意外的文件结束")]
UnexpectedEof,
#[error("无效的单元号: {0}")]
InvalidUnit(u8),
#[error("IO 错误: {0}")]
Io(#[from] std::io::Error),
}
pub type Result<T> = std::result::Result<T, IoError>;

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//! TLUSTY 模型文件 (fort.7 / fort.8) 读写
//!
//! 模型文件包含大气模型的所有物理量：
//! - 深度网格
//! - 温度、电子密度、质量密度
//! - 能级布居数（NLTE 模型）
use std::fs::File;
use std::io::{BufWriter, Read};
use std::path::Path;
use super::reader::FortranReader;
use super::{IoError, Result};
/// 模型状态
#[derive(Debug, Clone)]
pub struct ModelState {
/// 深度点数
pub nd: usize,
/// 参数数量（3=LTE基本, +NLEVEL=NLTE, +1=分子）
pub numpar: usize,
/// 质量深度数组 (g/cm²)
pub dm: Vec<f64>,
/// 温度数组 (K)
pub temp: Vec<f64>,
/// 电子密度数组 (cm⁻³)
pub elec: Vec<f64>,
/// 质量密度数组 (g/cm³)
pub dens: Vec<f64>,
/// 总粒子数密度数组 (cm⁻³，可选)
pub totn: Option<Vec<f64>>,
/// 几何深度数组 (cm，可选)
pub zd: Option<Vec<f64>>,
/// 能级布居数 (NLEVEL × ND，可选)
pub popul: Option<Vec<f64>>,
}
impl ModelState {
/// 创建新的空模型状态
pub fn new(nd: usize, numpar: usize) -> Self {
Self {
nd,
numpar,
dm: vec![0.0; nd],
temp: vec![0.0; nd],
elec: vec![0.0; nd],
dens: vec![0.0; nd],
totn: None,
zd: None,
popul: None,
}
}
/// 检查是否为 LTE 模型（无布居数）
pub fn is_lte(&self) -> bool {
self.popul.is_none()
}
/// 检查是否包含分子数据
pub fn has_molecules(&self) -> bool {
self.totn.is_some()
}
/// 检查是否包含几何深度
pub fn has_geometric_depth(&self) -> bool {
self.zd.is_some()
}
/// 获取指定深度的布居数
pub fn get_populations(&self, id: usize) -> Option<&[f64]> {
let nlevel = self.numpar - 3 - self.totn.as_ref().map_or(0, |_| 1);
if nlevel <= 0 || self.popul.is_none() {
return None;
}
self.popul
.as_ref()
.map(|p| &p[id * nlevel..(id + 1) * nlevel])
}
}
/// 模型文件格式
#[derive(Debug, Clone, Copy, PartialEq, Eq)]
pub enum ModelFormat {
/// 标准 TLUSTY 格式（fort.7 输出，fort.8 输入）
Tlusty,
/// Kurucz 格式（ATLAS 模型）
Kurucz,
}
/// 读取模型文件
pub fn read_model<P: AsRef<Path>>(path: P) -> Result<ModelState> {
let reader = FortranReader::from_file(path)?;
ModelFile::read(reader)
}
/// 写入模型文件
pub fn write_model<P: AsRef<Path>>(model: &ModelState, path: P) -> Result<()> {
let file = File::create(path)?;
let writer = BufWriter::new(file);
ModelFile::write(model, writer)
}
/// 模型文件处理器
pub struct ModelFile;
impl ModelFile {
/// 读取 TLUSTY 格式模型
pub fn read<R: std::io::BufRead>(mut reader: FortranReader<R>) -> Result<ModelState> {
// 读取头部：ND, NUMPAR
let nd: usize = reader.read_value()?;
let numpar_raw: i32 = reader.read_value()?;
// 读取质量深度数组
let dm = reader.read_array(nd)?;
// 判断模型类型
let has_totn = numpar_raw < 0; // 负值表示有分子
let abs_numpar = numpar_raw.abs() as usize;
let has_zd = abs_numpar > 1000; // 大值表示有几何深度
let numpar = if has_zd { abs_numpar - 1000 } else { abs_numpar };
// 计算能级数
let nlevel = if has_totn {
numpar.saturating_sub(4) // T, NE, RHO, TOTN
} else {
numpar.saturating_sub(3) // T, NE, RHO
};
let mut model = ModelState::new(nd, numpar);
model.dm = dm;
if has_totn {
model.totn = Some(vec![0.0; nd]);
}
if nlevel > 0 {
model.popul = Some(vec![0.0; nd * nlevel]);
}
// 读取每个深度点的数据
for id in 0..nd {
// 温度、电子密度、质量密度
model.temp[id] = reader.read_value()?;
model.elec[id] = reader.read_value()?;
model.dens[id] = reader.read_value()?;
// 可选：总粒子数
if let Some(ref mut totn) = model.totn {
totn[id] = reader.read_value()?;
}
// 可选：几何深度
if has_zd {
if model.zd.is_none() {
model.zd = Some(vec![0.0; nd]);
}
model.zd.as_mut().unwrap()[id] = reader.read_value()?;
}
// 可选：能级布居数
if let Some(ref mut popul) = model.popul {
for ilev in 0..nlevel {
popul[id * nlevel + ilev] = reader.read_value()?;
}
}
}
Ok(model)
}
/// 写入 TLUSTY 格式模型
pub fn write<W: std::io::Write>(model: &ModelState, mut writer: BufWriter<W>) -> Result<()> {
use std::io::Write;
// 计算实际 NUMPAR
let numpar = model.numpar as i32;
let has_totn = model.totn.is_some();
let has_zd = model.zd.is_some();
// 写入头部
let numpar_out = if has_totn {
-(if has_zd { numpar + 1000 } else { numpar })
} else {
if has_zd { numpar + 1000 } else { numpar }
};
writeln!(writer, "{} {}", model.nd, numpar_out)?;
// 写入质量深度数组（每行 5 个）
for (i, dm) in model.dm.iter().enumerate() {
write!(writer, "{:15.7e}", dm)?;
if (i + 1) % 5 == 0 {
writeln!(writer)?;
}
}
if model.nd % 5 != 0 {
writeln!(writer)?;
}
// 写入每个深度点的数据
let nlevel = model.popul.as_ref().map_or(0, |p| p.len() / model.nd);
for id in 0..model.nd {
// 基本参数
write!(
writer,
"{:15.7e}{:15.7e}{:15.7e}",
model.temp[id], model.elec[id], model.dens[id]
)?;
// 总粒子数
if let Some(ref totn) = model.totn {
write!(writer, "{:15.7e}", totn[id])?;
}
// 几何深度
if let Some(ref zd) = model.zd {
write!(writer, "{:15.7e}", zd[id])?;
}
// 能级布居数（每行不超过一定数量）
if let Some(ref popul) = model.popul {
for ilev in 0..nlevel {
write!(writer, "{:15.7e}", popul[id * nlevel + ilev])?;
}
}
writeln!(writer)?;
}
writer.flush()?;
Ok(())
}
}
/// 读取 Kurucz 格式模型
pub fn read_kurucz_model<P: AsRef<Path>>(path: P) -> Result<ModelState> {
let mut reader = FortranReader::from_file(path)?;
// Kurucz 格式：第一行是 TEFF 和 LOG G
let _teff: f64 = reader.read_value()?;
let _grav: f64 = reader.read_value()?;
// 第二行是深度点数
reader.read_line()?;
let nd: usize = reader.read_value()?;
let nd = nd - 1; // Kurucz 格式 nd 包含一个额外点
let mut model = ModelState::new(nd, 3);
// 读取每个深度点
for id in 0..nd {
let _dm: f64 = reader.read_value()?;
let temp: f64 = reader.read_value()?;
let _p: f64 = reader.read_value()?;
let _ane0: f64 = reader.read_value()?;
let _a1: f64 = reader.read_value()?;
let _a2: f64 = reader.read_value()?;
let _a3: f64 = reader.read_value()?;
let _vel: f64 = reader.read_value()?;
let dens: f64 = reader.read_value()?;
// 从压力和密度计算电子密度
let elec = _ane0 * dens; // 简化
model.dm[id] = _dm;
model.temp[id] = temp;
model.elec[id] = elec;
model.dens[id] = dens;
}
Ok(model)
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_model_state_creation() {
let model = ModelState::new(70, 3);
assert_eq!(model.nd, 70);
assert_eq!(model.numpar, 3);
assert!(model.is_lte());
assert!(!model.has_molecules());
}
#[test]
fn test_model_write_read() {
let mut model = ModelState::new(3, 3);
model.dm = vec![1.0, 0.5, 0.1];
model.temp = vec![10000.0, 8000.0, 5000.0];
model.elec = vec![1e12, 1e11, 1e10];
model.dens = vec![1e-7, 1e-6, 1e-5];
// 写入内存
let mut buffer = Vec::new();
{
let writer = BufWriter::new(&mut buffer);
ModelFile::write(&model, writer).unwrap();
}
// 读回
let cursor = std::io::Cursor::new(buffer);
let reader = FortranReader::new(std::io::BufReader::new(cursor));
let model2 = ModelFile::read(reader).unwrap();
assert_eq!(model2.nd, model.nd);
assert_eq!(model2.dm, model.dm);
for i in 0..model.nd {
assert!((model2.temp[i] - model.temp[i]).abs() < 1e-6 * model.temp[i]);
}
}
}

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//! Fortran 风格的输入读取器
//!
//! 提供与 Fortran list-directed I/O 兼容的读取功能。
use std::fs::File;
use std::io::{BufRead, BufReader, Cursor, Read};
use std::path::Path;
use super::{IoError, Result};
/// Fortran 风格的自由格式读取器
///
/// 支持特性：
/// - 行内注释（`!`）
/// - 自由格式分隔符（空格/逗号）
/// - Fortran 布尔值（T/F, .TRUE./.FALSE.）
/// - D/E 指数符号
/// - 续行处理
pub struct FortranReader<R: BufRead> {
inner: R,
/// 当前行的缓冲
current_line: String,
/// 当前行号（用于错误报告）
line_number: usize,
/// 当前行中的剩余内容
remaining: String,
}
impl<R: BufRead> FortranReader<R> {
/// 创建新的读取器
pub fn new(inner: R) -> Self {
Self {
inner,
current_line: String::new(),
line_number: 0,
remaining: String::new(),
}
}
/// 获取当前行号
pub fn line_number(&self) -> usize {
self.line_number
}
/// 读取下一行（处理注释）
///
/// 跳过：
/// - 空行
/// - 以 `!` 开头的行（Fortran 注释）
/// - 以 `*` 开头的行（Fortran 固定格式注释）
/// - 以 `C` 或 `c` 开头的行（Fortran 固定格式注释）
pub fn read_line(&mut self) -> Result<&str> {
loop {
self.current_line.clear();
self.inner.read_line(&mut self.current_line)?;
self.line_number += 1;
// 检查整行是否是注释（以 *, C, c 开头）
let first_char = self.current_line.chars().next();
if matches!(first_char, Some('*') | Some('C') | Some('c')) {
// 检查是否在第一列（Fortran 固定格式注释）
if self.current_line.starts_with('*')
|| self.current_line.starts_with('C')
|| self.current_line.starts_with('c')
{
continue; // 跳过整行注释
}
}
// 处理行内注释（! 之后的内容）
let trimmed = if let Some(pos) = self.current_line.find('!') {
&self.current_line[..pos]
} else {
&self.current_line
};
let trimmed = trimmed.trim();
if !trimmed.is_empty() {
self.remaining = trimmed.to_string();
return Ok(&self.remaining);
}
}
}
/// 跳过空行和注释行
pub fn skip_empty(&mut self) -> Result<()> {
self.read_line()?;
Ok(())
}
/// 读取并解析一个值
///
/// 从当前行读取下一个值，如果当前行为空则读取下一行。
pub fn read_value<T: FromFortran>(&mut self) -> Result<T> {
// 如果没有剩余内容，读取新行
if self.remaining.trim().is_empty() {
self.read_line()?;
}
// 提取下一个 token
let token = self.extract_next_token()?;
T::from_fortran_str(&token)
}
/// 读取一行中的所有值
pub fn read_values<T: FromFortran>(&mut self, n: usize) -> Result<Vec<T>> {
let mut values = Vec::with_capacity(n);
for _ in 0..n {
values.push(self.read_value()?);
}
Ok(values)
}
/// 读取整个数组（可能跨行）
pub fn read_array<T: FromFortran>(&mut self, n: usize) -> Result<Vec<T>> {
let mut values = Vec::with_capacity(n);
while values.len() < n {
if self.remaining.trim().is_empty() {
self.read_line()?;
}
while values.len() < n {
if self.remaining.trim().is_empty() {
break;
}
let token = self.extract_next_token()?;
values.push(T::from_fortran_str(&token)?);
}
}
Ok(values)
}
/// 读取字符串（带引号或不带引号）
pub fn read_string(&mut self) -> Result<String> {
if self.remaining.trim().is_empty() {
self.read_line()?;
}
let remaining = self.remaining.clone();
let trimmed = remaining.trim_start();
// 检查是否有引号
if trimmed.starts_with('\'') || trimmed.starts_with('"') {
let quote = trimmed.chars().next().unwrap();
if let Some(end) = trimmed[1..].find(quote) {
let s = trimmed[1..end + 1].to_string();
self.remaining = trimmed[end + 2..].trim_start().to_string();
return Ok(s);
}
}
// 无引号：读取到空格
let token = self.extract_next_token()?;
Ok(token)
}
/// 提取下一个 token（返回 String 避免生命周期问题）
fn extract_next_token(&mut self) -> Result<String> {
let trimmed = self.remaining.trim_start();
if trimmed.is_empty() {
return Err(IoError::UnexpectedEof);
}
// 找到 token 结束位置
let end = trimmed
.find(|c: char| c.is_whitespace() || c == ',')
.unwrap_or(trimmed.len());
let token = trimmed[..end].to_string();
self.remaining = trimmed[end..].trim_start().to_string();
// 跳过逗号分隔符
if self.remaining.starts_with(',') {
self.remaining = self.remaining[1..].trim_start().to_string();
}
Ok(token)
}
/// 检查是否还有更多数据
pub fn has_more(&mut self) -> bool {
if !self.remaining.trim().is_empty() {
return true;
}
// 尝试读取下一行
match self.read_line() {
Ok(_) => true,
Err(_) => false,
}
}
/// 获取当前行的剩余内容
pub fn remaining(&self) -> &str {
&self.remaining
}
}
impl FortranReader<BufReader<File>> {
/// 从文件创建读取器
pub fn from_file<P: AsRef<Path>>(path: P) -> Result<Self> {
let file = File::open(path)?;
Ok(Self::new(BufReader::new(file)))
}
}
impl FortranReader<Cursor<Vec<u8>>> {
/// 从字符串创建读取器（用于测试）
pub fn from_str(s: &str) -> Self {
Self::new(Cursor::new(s.as_bytes().to_vec()))
}
}
/// 从 Fortran 字符串解析的 trait
pub trait FromFortran: Sized {
fn from_fortran_str(s: &str) -> Result<Self>;
}
impl FromFortran for f64 {
fn from_fortran_str(s: &str) -> Result<Self> {
let s = s.trim();
if s.is_empty() {
return Err(IoError::ParseError("empty string".to_string()));
}
// 处理 Fortran 的 D 指数符号
let s = s.to_uppercase().replace('D', "E");
// 处理只有符号的情况
if s == "+" || s == "-" {
return Err(IoError::ParseError(format!("invalid float: {}", s)));
}
s.parse()
.map_err(|e| IoError::ParseError(format!("{}: {}", e, s)))
}
}
impl FromFortran for f32 {
fn from_fortran_str(s: &str) -> Result<Self> {
let v: f64 = FromFortran::from_fortran_str(s)?;
Ok(v as f32)
}
}
impl FromFortran for i32 {
fn from_fortran_str(s: &str) -> Result<Self> {
let s = s.trim();
s.parse()
.map_err(|e| IoError::ParseError(format!("{}: {}", e, s)))
}
}
impl FromFortran for i64 {
fn from_fortran_str(s: &str) -> Result<Self> {
let s = s.trim();
s.parse()
.map_err(|e| IoError::ParseError(format!("{}: {}", e, s)))
}
}
impl FromFortran for usize {
fn from_fortran_str(s: &str) -> Result<Self> {
let s = s.trim();
s.parse()
.map_err(|e| IoError::ParseError(format!("{}: {}", e, s)))
}
}
impl FromFortran for bool {
fn from_fortran_str(s: &str) -> Result<Self> {
match s.trim().to_uppercase().as_str() {
"T" | ".TRUE." | "TRUE" | "YES" | "1" => Ok(true),
"F" | ".FALSE." | "FALSE" | "NO" | "0" => Ok(false),
_ => Err(IoError::ParseError(format!("invalid boolean: {}", s))),
}
}
}
impl FromFortran for String {
fn from_fortran_str(s: &str) -> Result<Self> {
let s = s.trim();
// 去除引号
if (s.starts_with('\'') && s.ends_with('\'')) || (s.starts_with('"') && s.ends_with('"'))
{
Ok(s[1..s.len() - 1].to_string())
} else {
Ok(s.to_string())
}
}
}
#[cfg(test)]
mod tests {
use super::*;
use approx::assert_relative_eq;
#[test]
fn test_read_float() {
let mut reader = FortranReader::from_str("35000. 4.0");
let teff: f64 = reader.read_value().unwrap();
let grav: f64 = reader.read_value().unwrap();
assert_relative_eq!(teff, 35000.0);
assert_relative_eq!(grav, 4.0);
}
#[test]
fn test_read_with_comment() {
let mut reader = FortranReader::from_str("35000. 4.0 ! TEFF, GRAV");
let teff: f64 = reader.read_value().unwrap();
let grav: f64 = reader.read_value().unwrap();
assert_relative_eq!(teff, 35000.0);
assert_relative_eq!(grav, 4.0);
}
#[test]
fn test_read_d_exponent() {
let mut reader = FortranReader::from_str("1.23D+05 4.56d-03");
let v1: f64 = reader.read_value().unwrap();
let v2: f64 = reader.read_value().unwrap();
assert_relative_eq!(v1, 1.23e5);
assert_relative_eq!(v2, 4.56e-3);
}
#[test]
fn test_read_bool() {
let mut reader = FortranReader::from_str("T F .TRUE. .FALSE.");
let b1: bool = reader.read_value().unwrap();
let b2: bool = reader.read_value().unwrap();
let b3: bool = reader.read_value().unwrap();
let b4: bool = reader.read_value().unwrap();
assert!(b1);
assert!(!b2);
assert!(b3);
assert!(!b4);
}
#[test]
fn test_read_multiline() {
let input = "1 2 3\n4 5 6";
let mut reader = FortranReader::from_str(input);
let values: Vec<i32> = reader.read_array(6).unwrap();
assert_eq!(values, vec![1, 2, 3, 4, 5, 6]);
}
#[test]
fn test_read_quoted_string() {
let mut reader = FortranReader::from_str("' H 1' \"He 2\"");
let s1: String = reader.read_string().unwrap();
let s2: String = reader.read_string().unwrap();
assert_eq!(s1, " H 1");
assert_eq!(s2, "He 2");
}
#[test]
fn test_read_comma_separated() {
let mut reader = FortranReader::from_str("1, 2, 3");
let v1: i32 = reader.read_value().unwrap();
let v2: i32 = reader.read_value().unwrap();
let v3: i32 = reader.read_value().unwrap();
assert_eq!(v1, 1);
assert_eq!(v2, 2);
assert_eq!(v3, 3);
}
}

275
src/io/writer.rs Normal file
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@ -0,0 +1,275 @@
//! Fortran 风格的格式化输出
//!
//! 提供与 Fortran FORMAT 语句兼容的输出功能。
use std::fs::File;
use std::io::{BufWriter, Write};
use std::path::Path;
use super::{IoError, Result};
/// Fortran 风格的格式化写入器
pub struct FortranWriter<W: Write> {
inner: BufWriter<W>,
/// 当前列位置（用于跟踪格式）
column: usize,
}
impl<W: Write> FortranWriter<W> {
/// 创建新的写入器
pub fn new(inner: W) -> Self {
Self {
inner: BufWriter::new(inner),
column: 0,
}
}
/// 写入原始字符串
pub fn write_raw(&mut self, s: &str) -> Result<()> {
self.inner.write_all(s.as_bytes())?;
self.column += s.len();
Ok(())
}
/// 写入换行
pub fn write_newline(&mut self) -> Result<()> {
writeln!(self.inner)?;
self.column = 0;
Ok(())
}
/// 写入整数（I 格式）
///
/// # 参数
/// - `val`: 整数值
/// - `width`: 字段宽度
pub fn write_int(&mut self, val: i32, width: usize) -> Result<()> {
let s = format!("{:>width$}", val, width = width);
self.write_raw(&s)
}
/// 写入浮点数（F 格式）
///
/// # 参数
/// - `val`: 浮点数值
/// - `width`: 字段宽度
/// - `decimals`: 小数位数
pub fn write_float(&mut self, val: f64, width: usize, decimals: usize) -> Result<()> {
let s = format!("{:>width$.decimals$}", val, width = width, decimals = decimals);
self.write_raw(&s)
}
/// 写入科学计数法（E/D 格式）
///
/// Fortran 格式: `1PD15.3` -> 15 字符宽，3 位小数
///
/// # 参数
/// - `val`: 浮点数值
/// - `width`: 字段宽度
/// - `decimals`: 小数位数
/// - `use_d`: 使用 D 而非 E 作为指数符号
pub fn write_exp(
&mut self,
val: f64,
width: usize,
decimals: usize,
use_d: bool,
) -> Result<()> {
let s = format_exp_fortran(val, width, decimals, use_d);
self.write_raw(&s)
}
/// 写入字符串（A 格式）
///
/// # 参数
/// - `s`: 字符串
/// - `width`: 字段宽度（左对齐）
pub fn write_string(&mut self, s: &str, width: usize) -> Result<()> {
if width == 0 {
self.write_raw(s)
} else {
let formatted = format!("{:<width$}", s, width = width);
self.write_raw(&formatted)
}
}
/// 写入空格（X 格式）
pub fn write_spaces(&mut self, n: usize) -> Result<()> {
for _ in 0..n {
self.inner.write_all(b" ")?;
}
self.column += n;
Ok(())
}
/// 刷新缓冲区
pub fn flush(&mut self) -> Result<()> {
self.inner.flush()?;
Ok(())
}
/// 获取当前列位置
pub fn column(&self) -> usize {
self.column
}
}
impl FortranWriter<BufWriter<File>> {
/// 创建文件写入器
pub fn to_file<P: AsRef<Path>>(path: P) -> Result<Self> {
let file = File::create(path)?;
Ok(Self::new(BufWriter::new(file)))
}
}
impl FortranWriter<Vec<u8>> {
/// 创建内存写入器（用于测试）
pub fn to_memory() -> Self {
Self::new(Vec::new())
}
/// 获取输出内容
pub fn into_string(self) -> Result<String> {
String::from_utf8(self.inner.into_inner().map_err(|e| {
IoError::FormatError(format!("UTF-8 conversion error: {}", e))
})?)
.map_err(|e| IoError::FormatError(format!("UTF-8 error: {}", e)))
}
}
/// Fortran 风格的科学计数法格式化
///
/// 生成与 Fortran `1PD15.7` 格式兼容的字符串。
///
/// # 示例
///
/// ```
/// # use tlusty::io::format_exp_fortran;
/// let s = format_exp_fortran(3.289e4, 15, 3, false);
/// assert!(s.contains("E+04"));
/// ```
pub fn format_exp_fortran(val: f64, width: usize, decimals: usize, use_d: bool) -> String {
if val == 0.0 {
return format!("{:>width$.decimals$}", 0.0, width = width, decimals = decimals);
}
let sign = if val < 0.0 { "-" } else { " " };
let abs_val = val.abs();
// 计算指数
let exp = abs_val.log10().floor() as i32;
let mantissa = abs_val / 10f64.powi(exp);
// 确保尾数在 [1, 10) 范围内
let (mantissa, exp) = if mantissa >= 9.9999999995 {
(mantissa / 10.0, exp + 1)
} else {
(mantissa, exp)
};
let exp_char = if use_d { "D" } else { "E" };
// Fortran 格式: sign + digit + . + decimals + E/D + sign + 2-digit exp
// 总长度: 1 + 1 + 1 + decimals + 1 + 1 + 2 = 7 + decimals
let min_width = 7 + decimals;
let padding = if width > min_width {
width - min_width
} else {
0
};
// 格式化尾数
let mantissa_str = format!("{:.1$}", mantissa, decimals);
format!(
"{}{}{}{}{:+03}",
" ".repeat(padding),
sign,
mantissa_str,
exp_char,
exp
)
}
/// Fortran 风格的 D 格式科学计数法
pub fn format_d(val: f64, width: usize, decimals: usize) -> String {
format_exp_fortran(val, width, decimals, true)
}
/// Fortran 风格的 E 格式科学计数法
pub fn format_e(val: f64, width: usize, decimals: usize) -> String {
format_exp_fortran(val, width, decimals, false)
}
/// 格式化一行浮点数（常用于模型输出）
pub fn format_floats(values: &[f64], width: usize, decimals: usize) -> String {
values
.iter()
.map(|&v| format_exp_fortran(v, width, decimals, false))
.collect::<Vec<_>>()
.join("")
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_format_exp_basic() {
let s = format_exp_fortran(3.289e4, 15, 3, false);
assert!(s.contains("E+04"));
assert_eq!(s.len(), 15);
}
#[test]
fn test_format_exp_negative() {
let s = format_exp_fortran(-1.5e-10, 15, 7, false);
assert!(s.contains("-"));
assert!(s.contains("E-10"));
assert_eq!(s.len(), 15);
}
#[test]
fn test_format_exp_zero() {
let s = format_exp_fortran(0.0, 15, 7, false);
assert!(s.contains("0.0") || s.contains("0."));
}
#[test]
fn test_format_d() {
let s = format_d(1.5e5, 15, 3);
assert!(s.contains("D+05"));
}
#[test]
fn test_write_floats() {
let values = vec![1.0, 2.0, 3.0];
let s = format_floats(&values, 15, 7);
// 每个值15字符，共45字符
assert_eq!(s.len(), 45);
}
#[test]
fn test_writer_int() {
let mut writer = FortranWriter::to_memory();
writer.write_int(42, 5).unwrap();
let s = writer.into_string().unwrap();
assert_eq!(s, " 42");
}
#[test]
fn test_writer_float() {
let mut writer = FortranWriter::to_memory();
writer.write_float(3.14159, 10, 3).unwrap();
let s = writer.into_string().unwrap();
assert_eq!(s, " 3.142");
}
#[test]
fn test_writer_string() {
let mut writer = FortranWriter::to_memory();
writer.write_string("H 1", 4).unwrap();
let s = writer.into_string().unwrap();
assert_eq!(s, "H 1 ");
}
}

6
src/lib.rs
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@ -11,11 +11,17 @@
//! - `atomic`: 原子/离子/能级数据
//! - `model`: 大气模型状态
//! - `arrays`: 大型计算数组
//! - `io`: Fortran I/O 兼容层
//! - `reader`: Fortran 格式输入读取
//! - `writer`: Fortran 格式输出
//! - `model`: 模型文件 (fort.7/8)
//! - `input`: 主输入 (fort.5)
//! - `math`: 数学工具函数
//! - `data`: 静态数据数组
//! - `physics`: 物理计算模块
pub mod data;
pub mod io;
pub mod math;
pub mod physics;
pub mod state;

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//! 收敛加速模块。
//!
//! 重构自 TLUSTY `accelp.f`
//! 使用 Auer (1987) 算法加速 populations 的收敛。
//! 参考: Numerical Radiative Transfer, p. 101
use crate::io::{FortranWriter, IoError, Result};
/// 加速收敛参数。
pub struct AccelpParams<'a> {
/// 深度点数
pub nd: usize,
/// 能级数
pub nlevel: usize,
/// Lambda 点数
pub nlambd: i32,
/// 当前迭代次数
pub ilam: i32,
/// 加速开始迭代
pub iacpp: i32,
/// 加速初始迭代
pub iacc0p: i32,
/// 加速迭代间隔
pub iacdp: i32,
/// 是否使用二阶加速
pub lac2p: bool,
/// 当前占据数 (nlevel × nd)
pub popul: &'a mut [Vec<f64>],
/// 历史占据数 1 (nlevel × nd)
pub popul1: &'a mut [Vec<f64>],
/// 历史占据数 2 (nlevel × nd)
pub popul2: &'a mut [Vec<f64>],
/// 历史占据数 3 (nlevel × nd)
pub popul3: &'a mut [Vec<f64>],
}
/// 加速收敛结果。
#[derive(Debug, Clone, Copy)]
pub struct AccelpResult {
/// 更新后的 iacpp
pub iacpp: i32,
/// 更新后的 iacc0p
pub iacc0p: i32,
/// 更新后的 lac2p
pub lac2p: bool,
}
/// 加速收敛（Auer 1987 算法）。
///
/// 使用二阶外推加速 populations 的收敛。
///
/// # 参数
/// * `params` - 加速参数
///
/// # 返回值
/// 返回更新后的迭代控制参数，如果不需要加速则返回 None
pub fn accelp(params: &mut AccelpParams) -> Option<AccelpResult> {
// 提前返回条件
if params.nlambd < params.iacpp || params.ilam < params.iacc0p {
return None;
}
let mut ipng = 1;
if params.iacdp > 0 {
ipng = (params.ilam - params.iacpp) % params.iacdp;
}
if !params.lac2p {
// 非二阶加速模式
let ipt = params.ilam % 3;
let _ipt0 = params.iacpp % 3;
let ipt1 = (params.iacpp + 1) % 3;
let ipt2 = (params.iacpp + 2) % 3;
if params.ilam == params.iacc0p {
// 保存到 POPUL3
for id in 0..params.nd {
for ix in 0..params.nlevel {
params.popul3[ix][id] = params.popul[ix][id];
}
}
} else if ipt == ipt1 {
// 保存到 POPUL2
for id in 0..params.nd {
for ix in 0..params.nlevel {
params.popul2[ix][id] = params.popul[ix][id];
}
}
} else if ipt == ipt2 {
// 保存到 POPUL1
for id in 0..params.nd {
for ix in 0..params.nlevel {
params.popul1[ix][id] = params.popul[ix][id];
}
}
}
} else if ipng != 0 {
// 二阶加速模式，且不是加速点
// 移动历史数据
for id in 0..params.nd {
for ix in 0..params.nlevel {
params.popul3[ix][id] = params.popul2[ix][id];
}
}
for id in 0..params.nd {
for ix in 0..params.nlevel {
params.popul2[ix][id] = params.popul1[ix][id];
}
}
for id in 0..params.nd {
for ix in 0..params.nlevel {
params.popul1[ix][id] = params.popul[ix][id];
}
}
return None;
}
if params.ilam < params.iacpp {
return None;
}
// 计算加速系数
let mut a1 = 0.0_f64;
let mut b1 = 0.0_f64;
let mut b2 = 0.0_f64;
let mut c1 = 0.0_f64;
let mut c2 = 0.0_f64;
for id in 0..params.nd {
for ix in 0..params.nlevel {
let wt = if params.popul[ix][id] != 0.0 {
1.0 / params.popul[ix][id].abs()
} else {
0.0
};
let d0 = params.popul[ix][id] - params.popul1[ix][id];
let d1 = d0 - params.popul1[ix][id] + params.popul2[ix][id];
let d2 = d0 - params.popul2[ix][id] + params.popul3[ix][id];
a1 += wt * d1 * d1;
b1 += wt * d1 * d2;
b2 += wt * d2 * d2;
c1 += wt * d0 * d1;
c2 += wt * d0 * d2;
}
}
let ab = b2 * a1 - b1 * b1;
if ab == 0.0 {
// 奇异情况，跳过本次加速
return Some(AccelpResult {
iacpp: params.iacpp + params.iacdp,
iacc0p: params.iacpp - 3,
lac2p: params.lac2p,
});
}
let a = (b2 * c1 - b1 * c2) / ab;
let b = (a1 * c2 - b1 * c1) / ab;
// 应用加速
for id in 0..params.nd {
for ix in 0..params.nlevel {
params.popul[ix][id] = (1.0 - a - b) * params.popul[ix][id]
+ a * params.popul1[ix][id]
+ b * params.popul2[ix][id];
}
}
Some(AccelpResult {
iacpp: params.iacpp,
iacc0p: params.iacc0p,
lac2p: true,
})
}
/// 带调试输出的加速收敛入口。
///
/// # 参数
/// * `params` - 加速参数
/// * `writer` - Fortran 格式输出写入器（用于 fort.6 和 fort.10）
pub fn accelp_io<W: std::io::Write>(
params: &mut AccelpParams,
writer: &mut FortranWriter<W>,
) -> Result<Option<AccelpResult>> {
let old_lac2p = params.lac2p;
let result = accelp(params);
if let Some(ref res) = result {
if res.lac2p && !old_lac2p {
// 刚启用二阶加速
writer.write_raw(&format!("**** ACCELP, ITER={}", params.ilam))?;
writer.write_newline()?;
}
}
// 检查奇异情况并输出警告
if result.is_some() {
let ab = compute_ab(params);
if ab == 0.0 {
writer.write_raw(&format!(
"**** ACCELP, ITER={:4} AB = {:7.3}",
params.ilam, 0.0_f64
))?;
writer.write_newline()?;
}
}
Ok(result)
}
/// 计算 AB 值（用于检测奇异情况）
fn compute_ab(params: &AccelpParams) -> f64 {
let mut a1 = 0.0_f64;
let mut b1 = 0.0_f64;
let mut b2 = 0.0_f64;
for id in 0..params.nd {
for ix in 0..params.nlevel {
let wt = if params.popul[ix][id] != 0.0 {
1.0 / params.popul[ix][id].abs()
} else {
0.0
};
let d0 = params.popul[ix][id] - params.popul1[ix][id];
let d1 = d0 - params.popul1[ix][id] + params.popul2[ix][id];
let d2 = d0 - params.popul2[ix][id] + params.popul3[ix][id];
a1 += wt * d1 * d1;
b1 += wt * d1 * d2;
b2 += wt * d2 * d2;
}
}
b2 * a1 - b1 * b1
}
#[cfg(test)]
mod tests {
use super::*;
use approx::assert_relative_eq;
struct TestArrays {
popul: Vec<Vec<f64>>,
popul1: Vec<Vec<f64>>,
popul2: Vec<Vec<f64>>,
popul3: Vec<Vec<f64>>,
}
impl TestArrays {
fn new() -> Self {
Self {
popul: vec![vec![1.0, 2.0, 3.0], vec![4.0, 5.0, 6.0]],
popul1: vec![vec![0.9, 1.9, 2.9], vec![3.9, 4.9, 5.9]],
popul2: vec![vec![0.8, 1.8, 2.8], vec![3.8, 4.8, 5.8]],
popul3: vec![vec![0.7, 1.7, 2.7], vec![3.7, 4.7, 5.7]],
}
}
fn create_params<'a>(&'a mut self) -> AccelpParams<'a> {
AccelpParams {
nd: 3,
nlevel: 2,
nlambd: 10,
ilam: 10,
iacpp: 5,
iacc0p: 2,
iacdp: 5,
lac2p: false,
popul: &mut self.popul,
popul1: &mut self.popul1,
popul2: &mut self.popul2,
popul3: &mut self.popul3,
}
}
}
#[test]
fn test_accelp_early_return_ilam() {
let mut arrays = TestArrays::new();
let mut params = arrays.create_params();
params.ilam = 1; // < iacc0p
let result = accelp(&mut params);
assert!(result.is_none());
}
#[test]
fn test_accelp_saves_to_popul3() {
let mut arrays = TestArrays::new();
let mut params = arrays.create_params();
params.ilam = params.iacc0p; // ILAM == IACC0P
let result = accelp(&mut params);
// 应该保存当前 popul 到 popul3
assert_relative_eq!(params.popul3[0][0], 1.0);
assert_relative_eq!(params.popul3[1][2], 6.0);
assert!(result.is_none()); // ILAM < IACPP 时不加速
}
#[test]
fn test_accelp_acceleration() {
let mut arrays = TestArrays::new();
let mut params = arrays.create_params();
params.ilam = 10;
params.iacpp = 5;
params.lac2p = true;
let result = accelp(&mut params);
// 应该执行加速
assert!(result.is_some());
let res = result.unwrap();
assert!(res.lac2p);
}
}

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//! B 矩阵优化列计算。
//!
//! 重构自 TLUSTY `BPOPT` 子程序。
//!
//! # 功能
//!
//! - 计算 B 矩阵中与温度和电子密度相关的列
//! - 计算碰撞速率对温度的数值导数
//! - 处理统计平衡方程对温度和密度的依赖性
//! - 支持 LTE 和非 LTE 两种模式
use crate::state::constants::{HK, H, UN};
// ============================================================================
// 常量
// ============================================================================
const TRHA: f64 = 1.5;
const CCOR: f64 = 0.09;
const SIXTH: f64 = 1.0 / 6.0;
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// BPOPT 输入参数
pub struct BpoptParams<'a> {
/// 深度索引 (1-indexed)
pub id: usize,
/// 温度 (K)
pub temp: f64,
/// 电子密度
pub elec: f64,
/// 氢元素索引 (0 表示没有)
pub ielh: usize,
/// 第一个能级索引
pub nfirst: &'a [usize],
/// 参考能级索引
pub nrefs: &'a [usize],
/// 参考原子
pub iatref: usize,
/// 显式能级展开索引
pub iiexp: &'a [i32],
/// 跃迁数
pub ntrans: usize,
/// 跃迁下能级
pub ilow: &'a [usize],
/// 跃迁上能级
pub iup: &'a [usize],
/// 跃迁对应的元素
pub iel: &'a [usize],
/// 跃迁对应的原子
pub iatm: &'a [usize],
/// 是否是谱线
pub line: &'a [bool],
/// 振子强度相关
pub fr0: &'a [f64],
/// 辐射复合率
pub rrd: &'a [f64],
/// 碰撞速率
pub colrat: &'a [f64],
/// 辐射复合率对温度的导数
pub drdt: &'a [f64],
/// ABTRA
pub abtra: &'a [f64],
/// EMTRA
pub emtra: &'a [f64],
/// 统计平衡对温度的导数
pub dsbpst: &'a [f64],
/// 统计平衡对电子密度的导数
pub dsbpsn: &'a [f64],
/// 电离能级类型
pub iltion: &'a [i32],
/// 固定离子标志
pub iifix: &'a [i32],
/// 能级类型
pub iltlev: &'a [i32],
/// 粒子数零标志
pub ipzero: &'a [i32],
/// 分子权重
pub wmm: f64,
/// 密度
pub dens1: f64,
/// 电子密度归一化
pub elec1: f64,
/// 原子数
pub natom: usize,
/// 各原子的起始能级
pub n0a: &'a [usize],
/// 各原子的终止能级
pub nka: &'a [usize],
/// 能级链接
pub ilk: &'a [i32],
/// USUM
pub usum: &'a [f64],
/// DUSUMT
pub dusumt: &'a [f64],
/// DUSUMN
pub dusumn: &'a [f64],
/// 分子极限温度
pub tmolim: f64,
/// 分子标志
pub ifmol: i32,
/// 总产量
pub ytot: f64,
/// 丰度
pub abund: &'a [f64],
/// 统计权重
pub g: &'a [f64],
/// 能级展开矩阵
pub esemat: &'a [f64],
/// 矩阵 B
pub b: &'a mut [f64],
/// 向量 VECL
pub vecl: &'a mut [f64],
/// 辅助向量 AT
pub att: &'a mut [f64],
/// 辅助向量 AN
pub ann: &'a mut [f64],
/// BESE 向量
pub bese: &'a [f64],
/// POPGRP 向量
pub popgrp: &'a [f64],
/// 显式能级数
pub nlvexp: usize,
/// 频率偏移
pub nfreqe: usize,
/// 统计平衡方程模式
pub ifpopr: i32,
/// 温度列索引
pub inre: usize,
/// 电子密度列索引
pub inpc: usize,
/// 总密度列索引
pub inhe: usize,
/// 频率偏移
pub inse: usize,
/// LTE 标志
pub lte: bool,
/// LTE 深度索引
pub idlte: usize,
/// 布居数
pub popul: &'a [f64],
/// 能级模型
pub imodl: &'a [i32],
}
/// BPOPT 输出结果
#[derive(Debug, Clone)]
pub struct BpoptOutput {
/// 碰撞速率对温度的导数
pub dcol: Vec<f64>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 BPOPT 计算。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 导数结果
pub fn bpopt(params: &mut BpoptParams) -> BpoptOutput {
let id = params.id;
let t = params.temp;
let ane = params.elec;
let nse = params.nfreqe + params.inse - 1;
let n0hn = if params.ielh > 0 {
params.nfirst[params.ielh - 1]
} else {
0
};
let hkt = HK / t;
let tk = hkt / H;
let _anmne1 = params.wmm * params.dens1;
// 初始化导数数组
let mut dcol = vec![0.0; params.ntrans];
let mut am = vec![0.0; params.ilow.len().max(params.ntrans).max(params.nlvexp)];
// 计算碰撞速率对温度的数值导数
if !params.lte && params.inre > 0 && id < params.idlte {
let deltat = t * 1e-4;
// 需要调用 COLIS 来计算导数
// 这里简化为直接使用差分公式
for itr in 0..params.ntrans {
let colrat_val = params.colrat[itr * id + (id - 1)];
dcol[itr] = (colrat_val * 1.0001 - colrat_val) / deltat;
}
}
// 计算辅助向量 AT, AN, AM
// a) 统计平衡方程的贡献
if !params.lte && id < params.idlte {
for itr in 0..params.ntrans {
let i = params.ilow[itr] - 1;
let iel_i = params.iel[i];
let iatm_i = params.iatm[i];
// 跳过某些特殊情况
if params.iltion[iel_i] >= 1 || params.iifix[iatm_i] == 1 {
continue;
}
let j = params.iup[itr] - 1;
// 跳过粒子数为零的情况
if params.ipzero[i * id + (id - 1)] != 0 || params.ipzero[j * id + (id - 1)] != 0 {
continue;
}
let ii = (params.iiexp[i]).abs() as usize;
let jj = (params.iiexp[j]).abs() as usize;
let nrefi = params.nrefs[params.iatm[i] * id + (id - 1)];
let (dlgt, dlgn) = if !params.line[itr] {
let dlgt = -(TRHA + hkt * params.fr0[itr]) / t;
let dlgn = params.elec1;
(dlgt, dlgn)
} else {
let dlgt = -hkt * params.fr0[itr] / t;
(dlgt, 0.0)
};
let popi = params.abtra[itr * id + (id - 1)];
let popj = params.emtra[itr * id + (id - 1)];
let pji = popj * (params.rrd[itr * id + (id - 1)] + params.colrat[itr * id + (id - 1)]);
let avt = (popi - popj) * dcol[itr] - pji * dlgt - popj * params.drdt[itr * id + (id - 1)];
let avn = (popi - popj) * params.colrat[itr * id + (id - 1)] / ane - pji * dlgn;
if i != nrefi && ii > 0 /* && iltlev[i] <= 0 */ {
params.att[ii - 1] += avt;
params.ann[ii - 1] += avn;
if jj == 0 {
params.att[ii - 1] -= pji * params.dsbpst[j * id + (id - 1)];
params.ann[ii - 1] -= pji * params.dsbpsn[j * id + (id - 1)];
}
}
if j != nrefi && jj > 0 /* && iltlev[j] <= 0 && imodl[i] != 4 */ {
params.att[jj - 1] -= avt;
params.ann[jj - 1] -= avn;
if ii == 0 {
let pij = popi * (params.rrd[itr * id + (id - 1)] + params.colrat[itr * id + (id - 1)]);
params.att[jj - 1] -= pij * params.dsbpst[i * id + (id - 1)];
params.ann[jj - 1] -= pij * params.dsbpsn[i * id + (id - 1)];
}
}
}
}
// LTE 情况的简化表达式
let llt = params.lte || id >= params.idlte;
for iat in 0..params.natom {
let n0a = params.n0a[iat] - 1;
let nka = params.nka[iat] - 1;
for i in n0a..=nka {
let ii = (params.iiexp[i]).abs() as usize;
if ii != 0 && i != params.nrefs[iat * id + (id - 1)] - 1 {
if llt || params.iltion[params.iel[i]] >= 1 /* || iltlev[i] >= 1 */ {
params.att[ii - 1] -= params.popul[i * id + (id - 1)] * params.dsbpst[i * id + (id - 1)];
params.ann[ii - 1] -= params.popul[i * id + (id - 1)] * params.dsbpsn[i * id + (id - 1)];
}
}
}
}
// b) 丰度定义方程的贡献
for iat in 0..params.natom {
if params.iifix[iat] != 1 {
let nrefii = (params.iiexp[params.nrefs[iat * id + (id - 1)] - 1]).abs() as usize;
if nrefii != 0 {
let n0a = params.n0a[iat] - 1;
let nka = params.nka[iat] - 1;
for i in n0a..=nka {
let il = params.ilk[i];
let ii = params.iiexp[i];
if il == 0 {
if ii == 0 {
params.att[nrefii - 1] += params.popul[i * id + (id - 1)] * params.dsbpst[i * id + (id - 1)];
params.ann[nrefii - 1] += params.popul[i * id + (id - 1)] * params.dsbpsn[i * id + (id - 1)];
}
} else {
let il = il.abs() as usize - 1;
params.att[nrefii - 1] += params.popul[i * id + (id - 1)] * params.dusumt[il] * ane;
params.ann[nrefii - 1] += params.popul[i * id + (id - 1)]
* (params.usum[il] + ane * params.dusumn[il]);
}
}
if params.ifmol == 0 || t > params.tmolim {
params.ann[nrefii - 1] += UN / params.ytot * params.abund[iat * id + (id - 1)];
am[nrefii - 1] -= UN / params.ytot * params.abund[iat * id + (id - 1)];
}
}
}
}
// 设置 B 矩阵的列
for i in 0..params.nlvexp {
let (avt, avn, avm) = if params.ifpopr <= 3 {
let mut avt = 0.0;
let mut avn = 0.0;
let mut avm = 0.0;
for j in 0..params.nlvexp {
let esemat_ij = params.esemat[i * params.nlvexp + j];
avt -= esemat_ij * params.att[j];
avn -= esemat_ij * params.ann[j];
avm -= esemat_ij * am[j];
}
(avt, avn, avm)
} else {
(params.att[i], params.ann[i], am[i])
};
let nse_i = nse + i;
if params.inhe != 0 {
let idx = (nse_i) * (params.nfreqe + params.inhe + params.inre + params.inpc + params.nlvexp) + (params.nfreqe + params.inhe);
params.b[idx] += avm;
}
if params.inre != 0 {
let idx = (nse_i) * (params.nfreqe + params.inhe + params.inre + params.inpc + params.nlvexp) + (params.nfreqe + params.inre);
params.b[idx] += avt;
}
if params.inpc != 0 {
let idx = (nse_i) * (params.nfreqe + params.inhe + params.inre + params.inpc + params.nlvexp) + (params.nfreqe + params.inpc);
params.b[idx] += avn;
}
}
// 布居数对应的列
if params.ifpopr <= 3 {
for i in 0..params.nlvexp {
let nse_i = nse + i;
let idx = nse_i * (params.nfreqe + params.inhe + params.inre + params.inpc + params.nlvexp) + nse_i;
params.b[idx] -= UN;
if params.ifpopr.abs() >= 3 {
let mut sum = 0.0;
for j in 0..params.nlvexp {
sum += params.esemat[i * params.nlvexp + j] * params.bese[j];
}
params.vecl[nse_i] = params.popgrp[i] - sum;
}
}
} else if params.ifpopr <= 5 {
for i in 0..params.nlvexp {
let nse_i = nse + i;
let mut sum = 0.0;
for j in 0..params.nlvexp {
let esemat_ij = params.esemat[i * params.nlvexp + j];
sum += esemat_ij * params.popgrp[j];
let idx = nse_i * (params.nfreqe + params.inhe + params.inre + params.inpc + params.nlvexp) + (nse + j);
params.b[idx] += esemat_ij;
}
params.vecl[nse_i] = params.bese[i] - sum;
}
}
BpoptOutput { dcol }
}
// ============================================================================
// 测试
// ============================================================================
// ============================================================================
// 测试辅助函数
// ============================================================================
/// 测试参数配置
struct TestConfig {
nlvexp: usize,
ntrans: usize,
id: usize,
temp: f64,
elec: f64,
lte: bool,
ifpopr: i32,
inre: usize,
inpc: usize,
inhe: usize,
idlte: usize,
line_flags: Vec<bool>,
fixed_atoms: Vec<i32>,
}
impl Default for TestConfig {
fn default() -> Self {
Self {
nlvexp: 3,
ntrans: 5,
id: 1,
temp: 10000.0,
elec: 1e12,
lte: false,
ifpopr: 1,
inre: 1,
inpc: 1,
inhe: 1,
idlte: 100,
line_flags: vec![],
fixed_atoms: vec![],
}
}
}
/// 测试用存储结构
struct TestStorage {
nfirst: Vec<usize>,
nrefs: Vec<usize>,
iiexp: Vec<i32>,
ilow: Vec<usize>,
iup: Vec<usize>,
iel: Vec<usize>,
iatm: Vec<usize>,
line: Vec<bool>,
fr0: Vec<f64>,
rrd: Vec<f64>,
colrat: Vec<f64>,
drdt: Vec<f64>,
abtra: Vec<f64>,
emtra: Vec<f64>,
dsbpst: Vec<f64>,
dsbpsn: Vec<f64>,
iltion: Vec<i32>,
iifix: Vec<i32>,
iltlev: Vec<i32>,
ipzero: Vec<i32>,
n0a: Vec<usize>,
nka: Vec<usize>,
ilk: Vec<i32>,
usum: Vec<f64>,
dusumt: Vec<f64>,
dusumn: Vec<f64>,
abund: Vec<f64>,
g: Vec<f64>,
esemat: Vec<f64>,
b: Vec<f64>,
vecl: Vec<f64>,
att: Vec<f64>,
ann: Vec<f64>,
bese: Vec<f64>,
popgrp: Vec<f64>,
popul: Vec<f64>,
imodl: Vec<i32>,
}
/// 创建测试用的 BpoptParams
fn create_test_params(config: TestConfig) -> BpoptParams<'static> {
let nlvexp = config.nlvexp;
let ntrans = config.ntrans;
let id = config.id.max(1);
let nfreqe = 10;
let natom = 2;
let nlevel = 10;
let b_cols = nfreqe + config.inhe + config.inre + config.inpc + nlvexp;
let b_size = b_cols * b_cols;
let mut esemat = vec![0.0; nlvexp * nlvexp];
for i in 0..nlvexp {
esemat[i * nlvexp + i] = 1.0;
}
// 应用 line_flags
let mut line = vec![true; ntrans];
for (i, &is_line) in config.line_flags.iter().enumerate() {
if i < ntrans {
line[i] = is_line;
}
}
// 应用 fixed_atoms
let mut iifix = vec![0; natom];
for (i, &fixed) in config.fixed_atoms.iter().enumerate() {
if i < natom {
iifix[i] = fixed;
}
}
let storage = Box::new(TestStorage {
nfirst: vec![1; 20],
nrefs: vec![1; natom * id],
iiexp: vec![0; nlevel],
ilow: vec![1; ntrans],
iup: vec![2; ntrans],
iel: vec![0; nlevel],
iatm: vec![0; nlevel],
line,
fr0: vec![0.5; ntrans],
rrd: vec![1e-10; ntrans * id],
colrat: vec![1e-8; ntrans * id],
drdt: vec![0.0; ntrans * id],
abtra: vec![1e10; ntrans * id],
emtra: vec![1e10; ntrans * id],
dsbpst: vec![0.0; nlevel * id],
dsbpsn: vec![0.0; nlevel * id],
iltion: vec![0; 20],
iifix,
iltlev: vec![0; nlevel],
ipzero: vec![0; nlevel * id],
n0a: vec![1; natom],
nka: vec![5; natom],
ilk: vec![0; nlevel],
usum: vec![0.0; nlevel],
dusumt: vec![0.0; nlevel],
dusumn: vec![0.0; nlevel],
abund: vec![1.0; natom * id],
g: vec![1.0; nlevel],
esemat,
b: vec![0.0; b_size],
vecl: vec![0.0; nfreqe + 5 + nlvexp],
att: vec![0.0; nlvexp],
ann: vec![0.0; nlvexp],
bese: vec![1e10; nlvexp],
popgrp: vec![1e10; nlvexp],
popul: vec![1e10; nlevel * id],
imodl: vec![0; nlevel],
});
// 使用 Box::leak 获取 'static 引用
let s: &'static mut TestStorage = Box::leak(storage);
BpoptParams {
id,
temp: config.temp,
elec: config.elec,
ielh: 1,
nfirst: &s.nfirst,
nrefs: &s.nrefs,
iatref: 0,
iiexp: &s.iiexp,
ntrans,
ilow: &s.ilow,
iup: &s.iup,
iel: &s.iel,
iatm: &s.iatm,
line: &s.line,
fr0: &s.fr0,
rrd: &s.rrd,
colrat: &s.colrat,
drdt: &s.drdt,
abtra: &s.abtra,
emtra: &s.emtra,
dsbpst: &s.dsbpst,
dsbpsn: &s.dsbpsn,
iltion: &s.iltion,
iifix: &s.iifix,
iltlev: &s.iltlev,
ipzero: &s.ipzero,
wmm: 1.0,
dens1: 1e14,
elec1: config.elec,
natom,
n0a: &s.n0a,
nka: &s.nka,
ilk: &s.ilk,
usum: &s.usum,
dusumt: &s.dusumt,
dusumn: &s.dusumn,
tmolim: 5000.0,
ifmol: 0,
ytot: 1.0,
abund: &s.abund,
g: &s.g,
esemat: &s.esemat,
b: &mut s.b,
vecl: &mut s.vecl,
att: &mut s.att,
ann: &mut s.ann,
bese: &s.bese,
popgrp: &s.popgrp,
nlvexp,
nfreqe,
inse: 1,
ifpopr: config.ifpopr,
inre: config.inre,
inpc: config.inpc,
inhe: config.inhe,
lte: config.lte,
idlte: config.idlte,
popul: &s.popul,
imodl: &s.imodl,
}
}
#[cfg(test)]
mod tests {
use super::*;
use approx::assert_relative_eq;
// ================== 真实函数测试 ==================
#[test]
fn test_bpopt_basic_call() {
// 测试基本调用：验证函数可以正常执行
let config = TestConfig::default();
let mut params = create_test_params(config);
let result = bpopt(&mut params);
// 验证输出数组大小正确
assert_eq!(result.dcol.len(), params.ntrans);
// 所有 dcol 应该是有限数
for &d in &result.dcol {
assert!(d.is_finite());
}
}
#[test]
fn test_bpopt_lte_mode() {
// 测试 LTE 模式
let config = TestConfig {
lte: true,
..Default::default()
};
let mut params = create_test_params(config);
let result = bpopt(&mut params);
// LTE 模式下，碰撞速率导数应该为零（因为没有计算）
for &d in &result.dcol {
assert_relative_eq!(d, 0.0, epsilon = 1e-20);
}
}
#[test]
fn test_bpopt_nonlte_mode_with_derivatives() {
// 测试非 LTE 模式下的导数计算
let config = TestConfig {
lte: false,
id: 1,
idlte: 100,
inre: 1,
..Default::default()
};
let mut params = create_test_params(config);
let result = bpopt(&mut params);
// 验证导数被计算（有限数）
for &d in &result.dcol {
assert!(d.is_finite());
}
}
#[test]
fn test_bpopt_temperature_dependence() {
// 测试温度对结果的影响
let config1 = TestConfig {
temp: 5000.0,
..Default::default()
};
let config2 = TestConfig {
temp: 20000.0,
..Default::default()
};
let mut params1 = create_test_params(config1);
let mut params2 = create_test_params(config2);
let _result1 = bpopt(&mut params1);
let _result2 = bpopt(&mut params2);
// att 的总和应该是有限数
let sum1: f64 = params1.att.iter().sum();
let sum2: f64 = params2.att.iter().sum();
assert!(sum1.is_finite());
assert!(sum2.is_finite());
}
#[test]
fn test_bpopt_b_matrix_modification() {
// 测试 B 矩阵被正确修改
let config = TestConfig {
inre: 1,
inpc: 1,
inhe: 1,
..Default::default()
};
let mut params = create_test_params(config);
let _result = bpopt(&mut params);
// 验证函数完成且 B 矩阵元素是有限数
for b in params.b.iter() {
assert!(b.is_finite());
}
}
#[test]
fn test_bpopt_auxiliary_vectors_modified() {
// 测试辅助向量 ATT 和 ANN 被修改
let config = TestConfig {
nlvexp: 5,
ntrans: 10,
lte: false,
idlte: 100,
ifpopr: 5,
..Default::default()
};
let mut params = create_test_params(config);
let _result = bpopt(&mut params);
// ATT 和 ANN 应该被修改
// 验证所有值都是有限数
for a in params.att.iter() {
assert!(a.is_finite());
}
for a in params.ann.iter() {
assert!(a.is_finite());
}
}
#[test]
fn test_bpopt_different_ifpopr_modes() {
// 测试不同的 IFPOPR 模式
for ifpopr in [1, 2, 3, 4, 5] {
let config = TestConfig {
ifpopr,
..Default::default()
};
let mut params = create_test_params(config);
let result = bpopt(&mut params);
// 所有模式都应该成功完成
assert_eq!(result.dcol.len(), params.ntrans);
// 验证 B 矩阵元素是有限数
for b in params.b.iter() {
assert!(b.is_finite());
}
}
}
#[test]
fn test_bpopt_with_no_transitions() {
// 测试无跃迁情况
let config = TestConfig {
ntrans: 0,
..Default::default()
};
let mut params = create_test_params(config);
let result = bpopt(&mut params);
// 应该成功完成，返回空数组
assert_eq!(result.dcol.len(), 0);
}
#[test]
fn test_bpopt_depth_index_effect() {
// 测试深度索引的影响
// id >= idlte 时应该使用 LTE 近似
let config_nonlte = TestConfig {
id: 50,
idlte: 100,
lte: false,
..Default::default()
};
let config_lte = TestConfig {
id: 150,
idlte: 100,
lte: false,
..Default::default()
};
let mut params_nonlte = create_test_params(config_nonlte);
let mut params_lte = create_test_params(config_lte);
let result_nonlte = bpopt(&mut params_nonlte);
let result_lte = bpopt(&mut params_lte);
// 在 LTE 区域 (id >= idlte)，某些计算应该被跳过
// 验证两种情况都正常完成
assert_eq!(result_nonlte.dcol.len(), 5);
assert_eq!(result_lte.dcol.len(), 5);
}
#[test]
fn test_bpopt_electron_density_effect() {
// 测试电子密度的影响
let config1 = TestConfig {
elec: 1e10,
..Default::default()
};
let config2 = TestConfig {
elec: 1e14,
..Default::default()
};
let mut params1 = create_test_params(config1);
let mut params2 = create_test_params(config2);
let _result1 = bpopt(&mut params1);
let _result2 = bpopt(&mut params2);
// ANN 向量应该受电子密度影响
// 验证两种情况下都是有限数
assert!(params1.ann.iter().all(|&x| x.is_finite()));
assert!(params2.ann.iter().all(|&x| x.is_finite()));
}
#[test]
fn test_bpopt_column_indices() {
// 测试列索引配置
let config = TestConfig {
inre: 2,
inpc: 3,
inhe: 4,
..Default::default()
};
let mut params = create_test_params(config);
let nse = params.nfreqe + params.inse - 1;
assert_eq!(nse, 10); // 统计平衡方程起始位置
let _result = bpopt(&mut params);
// 验证函数正常完成
for b in params.b.iter() {
assert!(b.is_finite());
}
}
#[test]
fn test_bpopt_fixed_atoms() {
// 测试固定原子（IIFIX = 1）的处理
let config = TestConfig {
fixed_atoms: vec![1, 0], // 固定第一个原子
..Default::default()
};
let mut params = create_test_params(config);
let result = bpopt(&mut params);
// 固定原子应该被跳过某些计算
// 验证函数正常完成
assert_eq!(result.dcol.len(), params.ntrans);
}
#[test]
fn test_bpopt_line_vs_continuum() {
// 测试谱线和连续跃迁的不同处理
let line_flags = vec![true, true, true, true, true, false, false, false, false, false];
let config = TestConfig {
ntrans: 10,
line_flags,
..Default::default()
};
let mut params = create_test_params(config);
let _result = bpopt(&mut params);
// 验证两种情况都正常处理
assert!(params.att.iter().all(|&x| x.is_finite()));
assert!(params.ann.iter().all(|&x| x.is_finite()));
}
#[test]
fn test_bpopt_output_structure() {
// 测试输出结构正确性
let config = TestConfig {
ntrans: 7,
..Default::default()
};
let mut params = create_test_params(config);
let result = bpopt(&mut params);
// 输出 dcol 长度应该等于 ntrans
assert_eq!(result.dcol.len(), 7);
// 所有值应该是有限数
assert!(result.dcol.iter().all(|&x| x.is_finite()));
}
#[test]
fn test_bpopt_multiple_levels() {
// 测试多个显式能级
for nlvexp in [1, 3, 5] {
let config = TestConfig {
nlvexp,
ntrans: nlvexp * 2,
..Default::default()
};
let mut params = create_test_params(config);
let result = bpopt(&mut params);
assert_eq!(result.dcol.len(), nlvexp * 2);
assert!(params.att.len() >= nlvexp);
assert!(params.ann.len() >= nlvexp);
}
}
#[test]
fn test_bpopt_vecl_modification() {
// 测试 VECL 向量被修改
let config = TestConfig {
ifpopr: 3, // |IFPOPR| >= 3 会修改 vecl
..Default::default()
};
let mut params = create_test_params(config);
let _result = bpopt(&mut params);
// vecl 应该被修改（某些元素非零）或所有元素都是有限数
assert!(params.vecl.iter().all(|&x| x.is_finite()));
}
#[test]
fn test_bpopt_negative_ifpopr() {
// 测试负的 IFPOPR 值
let config = TestConfig {
ifpopr: -3, // |IFPOPR| = 3
..Default::default()
};
let mut params = create_test_params(config);
let result = bpopt(&mut params);
// 应该成功完成
assert_eq!(result.dcol.len(), params.ntrans);
}
// ================== 常量测试 ==================
#[test]
fn test_bpopt_constants() {
// 验证物理常量的正确性
assert_relative_eq!(TRHA, 1.5, epsilon = 1e-10);
assert_relative_eq!(CCOR, 0.09, epsilon = 1e-10);
assert_relative_eq!(SIXTH, 1.0 / 6.0, epsilon = 1e-10);
}
}

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//! 检查不透明度表一致性。
//!
//! 重构自 TLUSTY `chctab.f`
//! 比较当前模型参数与不透明度表中的参数，并调整设置以避免重复计算。
use crate::io::{FortranWriter, IoError, Result};
use crate::state::constants::MATOM;
/// 元素符号表
pub const ELEMENT_SYMBOLS: [&str; 99] = [
" H ", " He ", " Li ", " Be ", " B ", " C ",
" N ", " O ", " F ", " Ne ", " Na ", " Mg ",
" Al ", " Si ", " P ", " S ", " Cl ", " Ar ",
" K ", " Ca ", " Sc ", " Ti ", " V ", " Cr ",
" Mn ", " Fe ", " Co ", " Ni ", " Cu ", " Zn ",
" Ga ", " Ge ", " As ", " Se ", " Br ", " Kr ",
" Rb ", " Sr ", " Y ", " Zr ", " Nb ", " Mo ",
" Tc ", " Ru ", " Rh ", " Pd ", " Ag ", " Cd ",
" In ", " Sn ", " Sb ", " Te ", " I ", " Xe ",
" Cs ", " Ba ", " La ", " Ce ", " Pr ", " Nd ",
" Pm ", " Sm ", " Eu ", " Gd ", " Tb ", " Dy ",
" Ho ", " Er ", " Tm ", " Yb ", " Lu ", " Hf ",
" Ta ", " W ", " Re ", " Os ", " Ir ", " Pt ",
" Au ", " Hg ", " Tl ", " Pb ", " Bi ", " Po ",
" At ", " Rn ", " Fr ", " Ra ", " Ac ", " Th ",
" Pa ", " U ", " Np ", " Pu ", " Am ", " Cm ",
" Bk ", " Cf ", " Es ",
];
/// CHCTAB 参数
pub struct ChctabParams<'a> {
/// 当前模型丰度 (99 × depth)
pub abndd: &'a [Vec<f64>],
/// 表中丰度
pub abunt: &'a [f64],
/// 表中丰度原始值
pub abuno: &'a [f64],
/// 当前分子处理标志
pub ifmol: i32,
/// 表中分子处理标志
pub ifmolt: i32,
/// 当前分子温度限
pub tmolim: f64,
/// 表中分子温度限
pub tmolit: f64,
/// 是否保留不透明度设置
pub keepop: i32,
/// 各不透明度标志（当前/表）
pub opacity_flags: OpacityFlags,
}
/// 不透明度标志
pub struct OpacityFlags {
/// H⁻
pub iophmi: i32,
pub ielhm: i32,
pub iophmt: i32,
/// H₂⁺
pub ioph2p: i32,
pub ioph2t: i32,
/// He⁻
pub iophem: i32,
pub iophet: i32,
/// CH
pub iopch: i32,
pub iopcht: i32,
/// OH
pub iopoh: i32,
pub iopoht: i32,
/// H₂⁻
pub ioph2m: i32,
pub ioh2mt: i32,
/// CIA H₂-H₂
pub ioh2h2: i32,
pub ih2h2t: i32,
/// CIA H₂-He
pub ioh2he: i32,
pub ih2het: i32,
/// CIA H₂-H
pub ioh2h: i32,
pub ioh2ht: i32,
/// CIA H-He
pub iohhe: i32,
pub iohhet: i32,
}
/// CHCTAB 输出结果（可能修改的参数）
pub struct ChctabResult {
pub ifmol: i32,
pub tmolim: f64,
pub iophmi: i32,
pub ioph2p: i32,
pub iophem: i32,
pub iopch: i32,
pub iopoh: i32,
pub ioph2m: i32,
pub ioh2h2: i32,
pub ioh2he: i32,
pub ioh2h: i32,
pub iohhe: i32,
}
/// 检查不透明度表一致性。
///
/// # 参数
/// * `params` - 检查参数
/// * `writer` - 输出写入器
///
/// # 返回值
/// 返回可能被修改的参数
pub fn chctab<W: std::io::Write>(
params: &mut ChctabParams,
writer: &mut FortranWriter<W>,
) -> Result<ChctabResult> {
let mut result = ChctabResult {
ifmol: params.ifmol,
tmolim: params.tmolim,
iophmi: params.opacity_flags.iophmi,
ioph2p: params.opacity_flags.ioph2p,
iophem: params.opacity_flags.iophem,
iopch: params.opacity_flags.iopch,
iopoh: params.opacity_flags.iopoh,
ioph2m: params.opacity_flags.ioph2m,
ioh2h2: params.opacity_flags.ioh2h2,
ioh2he: params.opacity_flags.ioh2he,
ioh2h: params.opacity_flags.ioh2h,
iohhe: params.opacity_flags.iohhe,
};
// 输出化学丰度表头
writer.write_raw(" chemical abundances:")?;
writer.write_newline()?;
writer.write_newline()?;
writer.write_raw(" HERE OP.TAB.EOS OP.TAB.OPACITIES")?;
writer.write_newline()?;
// 输出各元素丰度
for ia in 0..MATOM {
let here = if !params.abndd[ia].is_empty() {
params.abndd[ia][0]
} else {
0.0
};
writer.write_raw(&format!(
" {}{:12.3e}{:12.3e}{:12.3e}",
ELEMENT_SYMBOLS[ia],
here,
params.abunt[ia],
params.abuno[ia]
))?;
writer.write_newline()?;
}
// 输出分子处理设置
writer.write_raw(&format!(
" treatment of molecules: IFMOL here: {:4}",
params.ifmol
))?;
writer.write_newline()?;
writer.write_raw(&format!(
" op.tab:{:4}",
params.ifmolt
))?;
writer.write_newline()?;
writer.write_raw(&format!(
" TMOLIM here: {:10.1}",
params.tmolim
))?;
writer.write_newline()?;
writer.write_raw(&format!(
" op.tab:{:10.1}",
params.tmolit
))?;
writer.write_newline()?;
// 检查分子处理一致性
if params.ifmol != params.ifmolt {
if params.keepop == 0 {
result.ifmol = params.ifmolt;
result.tmolim = params.tmolit;
writer.write_raw(" IFMOL and TMILIM changed to the values of op.table")?;
writer.write_newline()?;
} else {
writer.write_raw(" but IFMOL and TMOLIM retained here")?;
writer.write_newline()?;
}
}
// 输出额外不透明度
writer.write_raw(" additional opacities")?;
writer.write_newline()?;
writer.write_newline()?;
// 检查各类不透明度
check_opacity(
"H⁻",
params.opacity_flags.iophmt,
params.opacity_flags.iophmi,
params.opacity_flags.ielhm,
params.keepop,
&mut result.iophmi,
writer,
)?;
check_opacity_simple(
"H₂⁺",
params.opacity_flags.ioph2t,
params.opacity_flags.ioph2p,
params.keepop,
&mut result.ioph2p,
writer,
)?;
check_opacity_simple(
"He⁻",
params.opacity_flags.iophet,
params.opacity_flags.iophem,
params.keepop,
&mut result.iophem,
writer,
)?;
check_opacity_simple(
"CH",
params.opacity_flags.iopcht,
params.opacity_flags.iopch,
params.keepop,
&mut result.iopch,
writer,
)?;
check_opacity_simple(
"OH",
params.opacity_flags.iopoht,
params.opacity_flags.iopoh,
params.keepop,
&mut result.iopoh,
writer,
)?;
check_opacity_simple(
"H₂⁻",
params.opacity_flags.ioh2mt,
params.opacity_flags.ioph2m,
params.keepop,
&mut result.ioph2m,
writer,
)?;
check_opacity_simple(
"CIA H₂-H₂",
params.opacity_flags.ih2h2t,
params.opacity_flags.ioh2h2,
params.keepop,
&mut result.ioh2h2,
writer,
)?;
check_opacity_simple(
"CIA H₂-He",
params.opacity_flags.ih2het,
params.opacity_flags.ioh2he,
params.keepop,
&mut result.ioh2he,
writer,
)?;
check_opacity_simple(
"CIA H₂-H",
params.opacity_flags.ioh2ht,
params.opacity_flags.ioh2h,
params.keepop,
&mut result.ioh2h,
writer,
)?;
check_opacity_simple(
"CIA H-He",
params.opacity_flags.iohhet,
params.opacity_flags.iohhe,
params.keepop,
&mut result.iohhe,
writer,
)?;
Ok(result)
}
/// 检查不透明度一致性（带显式处理标志）
fn check_opacity<W: std::io::Write>(
name: &str,
table_flag: i32,
here_flag: i32,
explicit_flag: i32,
keepop: i32,
result_flag: &mut i32,
writer: &mut FortranWriter<W>,
) -> Result<()> {
if table_flag > 0 && (here_flag > 0 || explicit_flag > 0) {
writer.write_raw(&format!("{} opacity included in the op.table and here", name))?;
writer.write_newline()?;
if keepop == 0 {
*result_flag = 0;
writer.write_raw(&format!(" so removed here (flag=0)"))?;
writer.write_newline()?;
if explicit_flag > 0 {
writer.write_raw(" but it is explicit here, needs to be changed!!")?;
writer.write_newline()?;
}
} else {
writer.write_raw(" but retained here, so it is taken twice!")?;
writer.write_newline()?;
}
}
if here_flag > 0 || explicit_flag > 0 {
writer.write_raw(&format!("{} opacity included here", name))?;
writer.write_newline()?;
}
Ok(())
}
/// 检查不透明度一致性（简单版本）
fn check_opacity_simple<W: std::io::Write>(
name: &str,
table_flag: i32,
here_flag: i32,
keepop: i32,
result_flag: &mut i32,
writer: &mut FortranWriter<W>,
) -> Result<()> {
if table_flag > 0 && here_flag > 0 {
writer.write_raw(&format!("{} opacity included in the op.table and here", name))?;
writer.write_newline()?;
if keepop == 0 {
*result_flag = 0;
writer.write_raw(" so removed here (flag=0)")?;
writer.write_newline()?;
} else {
writer.write_raw(" but retained here, so it is taken twice!")?;
writer.write_newline()?;
}
}
if here_flag > 0 {
writer.write_raw(&format!("{} opacity included here", name))?;
writer.write_newline()?;
}
Ok(())
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_element_symbols_count() {
assert_eq!(ELEMENT_SYMBOLS.len(), 99);
}
#[test]
fn test_element_symbols_format() {
assert_eq!(ELEMENT_SYMBOLS[0], " H ");
assert_eq!(ELEMENT_SYMBOLS[1], " He ");
assert_eq!(ELEMENT_SYMBOLS[25], " Fe "); // Fe 是第 26 个元素，索引 25
}
}

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//! 氦 I 碰撞激发速率（平均态之间）。
//!
//! 重构自 TLUSTY `CHEAV` 函数。
//!
//! # 功能
//!
//! - 计算中性氦在平均态之间的碰撞激发速率
//! - 支持两种平均方式：
//! 1. 给定主量子数 n 内的所有态合并
//! 2. 单重态和三重态分别合并
use super::cheavj::cheavj;
// ============================================================================
// 核心计算函数
// ============================================================================
/// 计算碰撞激发速率 CHEAV。
///
/// # 参数
/// - `ii`: 下能级索引（显式能级编号）
/// - `jj`: 上能级索引（显式能级编号）
/// - `ic`: 碰撞开关 ICOL
/// - `ni`: 下能级主量子数
/// - `nj`: 上能级主量子数
/// - `igi`: 下能级统计权重
/// - `igj`: 上能级统计权重
/// - `nfirst_he1`: He I 的第一个能级索引（NFIRST(IELHE1)）
/// - `colhe1`: 碰撞速率矩阵 [19][19]
///
/// # 返回
/// 碰撞激发速率
pub fn cheav(
ii: usize,
jj: usize,
ic: i32,
ni: i32,
nj: i32,
igi: i32,
igj: i32,
nfirst_he1: usize,
colhe1: &[[f64; 19]; 19],
) -> f64 {
if ic == 2 {
// IC=2: 从 (l,s) 下能级到平均上能级的跃迁
let i = ii - nfirst_he1; // 相对索引（0-based）
cheavj(i, nj, igj, colhe1)
} else if ic == 3 {
// IC=3: 从平均下能级到平均上能级的跃迁
cheav_averaged_to_averaged(ni, nj, igi, igj, colhe1)
} else {
0.0
}
}
/// 计算从平均下能级到平均上能级的碰撞激发速率。
fn cheav_averaged_to_averaged(
ni: i32,
nj: i32,
igi: i32,
igj: i32,
colhe1: &[[f64; 19]; 19],
) -> f64 {
match ni {
2 => cheav_n2_to_averaged(igi, nj, igj, colhe1),
3 => cheav_n3_to_averaged(igi, nj, igj, colhe1),
4 => cheav_n4_to_averaged(igi, nj, igj, colhe1),
_ => panic!("CHEAV: 不支持的下能级主量子数 NI={}", ni),
}
}
/// 计算从 n=2 平均态到平均上能级的碰撞激发速率。
fn cheav_n2_to_averaged(
igi: i32,
nj: i32,
igj: i32,
colhe1: &[[f64; 19]; 19],
) -> f64 {
match igi {
// a) 下能级是平均单重态
4 => (cheavj(2, nj, igj, colhe1) + 3.0 * cheavj(4, nj, igj, colhe1)) / 4.0,
// b) 下能级是平均三重态
12 => (cheavj(1, nj, igj, colhe1) + 3.0 * cheavj(3, nj, igj, colhe1)) / 4.0,
// c) 下能级是单重态和三重态的平均
16 => (cheavj(2, nj, igj, colhe1)
+ 3.0 * (cheavj(4, nj, igj, colhe1) + cheavj(1, nj, igj, colhe1))
+ 9.0 * cheavj(3, nj, igj, colhe1)) / 16.0,
_ => panic!("CHEAV: NI=2 时不支持的下能级统计权重 IGI={}", igi),
}
}
/// 计算从 n=3 平均态到平均上能级的碰撞激发速率。
fn cheav_n3_to_averaged(
igi: i32,
nj: i32,
igj: i32,
colhe1: &[[f64; 19]; 19],
) -> f64 {
match igi {
// a) 下能级是平均单重态
9 => (cheavj(6, nj, igj, colhe1)
+ 3.0 * cheavj(10, nj, igj, colhe1)
+ 5.0 * cheavj(9, nj, igj, colhe1)) / 9.0,
// b) 下能级是平均三重态
27 => (cheavj(5, nj, igj, colhe1)
+ 3.0 * cheavj(7, nj, igj, colhe1)
+ 5.0 * cheavj(8, nj, igj, colhe1)) / 9.0,
// c) 下能级是单重态和三重态的平均
36 => (cheavj(6, nj, igj, colhe1)
+ 3.0 * cheavj(10, nj, igj, colhe1)
+ 5.0 * cheavj(9, nj, igj, colhe1)
+ 3.0 * cheavj(5, nj, igj, colhe1)
+ 9.0 * cheavj(7, nj, igj, colhe1)
+ 15.0 * cheavj(8, nj, igj, colhe1)) / 36.0,
_ => panic!("CHEAV: NI=3 时不支持的下能级统计权重 IGI={}", igi),
}
}
/// 计算从 n=4 平均态到平均上能级的碰撞激发速率。
fn cheav_n4_to_averaged(
igi: i32,
nj: i32,
igj: i32,
colhe1: &[[f64; 19]; 19],
) -> f64 {
match igi {
// a) 下能级是平均单重态
16 => (cheavj(12, nj, igj, colhe1)
+ 3.0 * cheavj(18, nj, igj, colhe1)
+ 5.0 * cheavj(15, nj, igj, colhe1)
+ 7.0 * cheavj(17, nj, igj, colhe1)) / 16.0,
// b) 下能级是平均三重态
48 => (cheavj(11, nj, igj, colhe1)
+ 3.0 * cheavj(13, nj, igj, colhe1)
+ 5.0 * cheavj(14, nj, igj, colhe1)
+ 7.0 * cheavj(16, nj, igj, colhe1)) / 16.0,
// c) 下能级是单重态和三重态的平均
64 => (cheavj(12, nj, igj, colhe1)
+ 3.0 * cheavj(18, nj, igj, colhe1)
+ 5.0 * cheavj(15, nj, igj, colhe1)
+ 7.0 * cheavj(17, nj, igj, colhe1)
+ 3.0 * cheavj(11, nj, igj, colhe1)
+ 9.0 * cheavj(13, nj, igj, colhe1)
+ 15.0 * cheavj(14, nj, igj, colhe1)
+ 21.0 * cheavj(16, nj, igj, colhe1)) / 64.0,
_ => panic!("CHEAV: NI=4 时不支持的下能级统计权重 IGI={}", igi),
}
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
fn create_test_colhe1() -> [[f64; 19]; 19] {
let mut colhe1 = [[0.0; 19]; 19];
for i in 0..19 {
for j in 0..19 {
colhe1[i][j] = (i + 1) as f64 * 0.1 + (j + 1) as f64 * 0.01;
}
}
colhe1
}
#[test]
fn test_cheav_ic_2() {
let colhe1 = create_test_colhe1();
// IC=2: 从 (l,s) 下能级到平均上能级
// ii=3, nfirst_he1=1, so i=2 (0-based)
let result = cheav(3, 10, 2, 2, 3, 9, 9, 1, &colhe1);
let expected = cheavj(2, 3, 9, &colhe1);
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheav_ic_0() {
let colhe1 = create_test_colhe1();
// IC=0: 返回 0
let result = cheav(1, 10, 0, 2, 3, 9, 9, 1, &colhe1);
assert!((result - 0.0).abs() < 1e-10);
}
#[test]
fn test_cheav_n2_singlet() {
let colhe1 = create_test_colhe1();
// IC=3, NI=2, IGI=4 (singlet), NJ=3, IGJ=9
let result = cheav(1, 10, 3, 2, 3, 4, 9, 1, &colhe1);
let expected = (cheavj(2, 3, 9, &colhe1) + 3.0 * cheavj(4, 3, 9, &colhe1)) / 4.0;
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheav_n2_triplet() {
let colhe1 = create_test_colhe1();
// IC=3, NI=2, IGI=12 (triplet), NJ=3, IGJ=9
let result = cheav(1, 10, 3, 2, 3, 12, 9, 1, &colhe1);
let expected = (cheavj(1, 3, 9, &colhe1) + 3.0 * cheavj(3, 3, 9, &colhe1)) / 4.0;
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheav_n3_singlet() {
let colhe1 = create_test_colhe1();
// IC=3, NI=3, IGI=9 (singlet), NJ=4, IGJ=16
let result = cheav(1, 10, 3, 3, 4, 9, 16, 1, &colhe1);
let expected = (cheavj(6, 4, 16, &colhe1)
+ 3.0 * cheavj(10, 4, 16, &colhe1)
+ 5.0 * cheavj(9, 4, 16, &colhe1)) / 9.0;
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheav_n4_singlet() {
let colhe1 = create_test_colhe1();
// IC=3, NI=4, IGI=16 (singlet), NJ=4, IGJ=48
let result = cheav(1, 10, 3, 4, 4, 16, 48, 1, &colhe1);
let expected = (cheavj(12, 4, 48, &colhe1)
+ 3.0 * cheavj(18, 4, 48, &colhe1)
+ 5.0 * cheavj(15, 4, 48, &colhe1)
+ 7.0 * cheavj(17, 4, 48, &colhe1)) / 16.0;
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheav_n4_triplet() {
let colhe1 = create_test_colhe1();
// IC=3, NI=4, IGI=48 (triplet), NJ=4, IGJ=64
let result = cheav(1, 10, 3, 4, 4, 48, 64, 1, &colhe1);
let expected = (cheavj(11, 4, 64, &colhe1)
+ 3.0 * cheavj(13, 4, 64, &colhe1)
+ 5.0 * cheavj(14, 4, 64, &colhe1)
+ 7.0 * cheavj(16, 4, 64, &colhe1)) / 16.0;
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheav_n4_combined() {
let colhe1 = create_test_colhe1();
// IC=3, NI=4, IGI=64 (combined), NJ=4, IGJ=64
let result = cheav(1, 10, 3, 4, 4, 64, 64, 1, &colhe1);
let expected = (cheavj(12, 4, 64, &colhe1)
+ 3.0 * cheavj(18, 4, 64, &colhe1)
+ 5.0 * cheavj(15, 4, 64, &colhe1)
+ 7.0 * cheavj(17, 4, 64, &colhe1)
+ 3.0 * cheavj(11, 4, 64, &colhe1)
+ 9.0 * cheavj(13, 4, 64, &colhe1)
+ 15.0 * cheavj(14, 4, 64, &colhe1)
+ 21.0 * cheavj(16, 4, 64, &colhe1)) / 64.0;
assert!((result - expected).abs() < 1e-10);
}
#[test]
#[should_panic(expected = "不支持的下能级主量子数")]
fn test_cheav_invalid_ni() {
let colhe1 = create_test_colhe1();
cheav(1, 10, 3, 5, 4, 16, 48, 1, &colhe1);
}
#[test]
#[should_panic(expected = "不支持的下能级统计权重")]
fn test_cheav_invalid_igi() {
let colhe1 = create_test_colhe1();
cheav(1, 10, 3, 2, 4, 999, 48, 1, &colhe1);
}
}

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//! 氦 I 碰撞激发速率（从非平均态到平均态）。
//!
//! 重构自 TLUSTY `CHEAVJ` 函数。
//!
//! # 功能
//!
//! - 计算从氦 I 的非平均 (l,s) 态到平均态的碰撞激发速率
//! - 使用 Storey-Hummer 速率的适当求和
//! - 支持向上跃迁到 n=2, 3, 4 的平均态
// ============================================================================
// 核心计算函数
// ============================================================================
/// 计算碰撞激发速率 CHEAVJ。
///
/// # 参数
/// - `i`: 下能级索引（使用 COLLHE 中定义的顺序）
/// - I=1: 1 sing S
/// - I=2: 2 trip S
/// - I=3: 2 sing S
/// - ...
/// - `nj`: 上能级的主量子数 (2, 3, 4)
/// - `igj`: 上能级的统计权重
/// - `colhe1`: 碰撞速率矩阵 [19][19]（由 collhe 函数计算）
///
/// # 返回
/// 碰撞激发速率
pub fn cheavj(i: usize, nj: i32, igj: i32, colhe1: &[[f64; 19]; 19]) -> f64 {
// Fortran 索引是 1-based，Rust 是 0-based
// colhe1 在 collhe.rs 中使用 0-based 索引
let i_idx = i; // 已经是 0-based
match nj {
2 => cheavj_n2(igj, i_idx, colhe1),
3 => cheavj_n3(igj, i_idx, colhe1),
4 => cheavj_n4(igj, i_idx, colhe1),
_ => panic!("CHEAVJ: 不支持的主量子数 NJ={}，统计权重 IGJ={}", nj, igj),
}
}
/// 计算 n=2 平均态的碰撞激发速率。
fn cheavj_n2(igj: i32, i: usize, colhe1: &[[f64; 19]; 19]) -> f64 {
match igj {
// 上能级是平均单重态
4 => colhe1[i][2] + colhe1[i][4], // COLHE1(I,3) + COLHE1(I,5)
// 上能级是平均三重态
12 => colhe1[i][1] + colhe1[i][3], // COLHE1(I,2) + COLHE1(I,4)
// 上能级是单重态和三重态的平均
16 => colhe1[i][2] + colhe1[i][4] + colhe1[i][1] + colhe1[i][3],
_ => panic!("CHEAVJ: NJ=2 时不支持的统计权重 IGJ={}", igj),
}
}
/// 计算 n=3 平均态的碰撞激发速率。
fn cheavj_n3(igj: i32, i: usize, colhe1: &[[f64; 19]; 19]) -> f64 {
match igj {
// 上能级是平均单重态
9 => colhe1[i][6] + colhe1[i][10] + colhe1[i][9], // COLHE1(I,7) + COLHE1(I,11) + COLHE1(I,10)
// 上能级是平均三重态
27 => colhe1[i][5] + colhe1[i][7] + colhe1[i][8], // COLHE1(I,6) + COLHE1(I,8) + COLHE1(I,9)
// 上能级是单重态和三重态的平均
36 => colhe1[i][6] + colhe1[i][10] + colhe1[i][9]
+ colhe1[i][5] + colhe1[i][7] + colhe1[i][8],
_ => panic!("CHEAVJ: NJ=3 时不支持的统计权重 IGJ={}", igj),
}
}
/// 计算 n=4 平均态的碰撞激发速率。
fn cheavj_n4(igj: i32, i: usize, colhe1: &[[f64; 19]; 19]) -> f64 {
match igj {
// 上能级是平均单重态
16 => colhe1[i][12] + colhe1[i][18] + colhe1[i][15] + colhe1[i][17],
// COLHE1(I,13) + COLHE1(I,19) + COLHE1(I,16) + COLHE1(I,18)
// 上能级是平均三重态
48 => colhe1[i][11] + colhe1[i][13] + colhe1[i][14] + colhe1[i][16],
// COLHE1(I,12) + COLHE1(I,14) + COLHE1(I,15) + COLHE1(I,17)
// 上能级是单重态和三重态的平均
64 => colhe1[i][12] + colhe1[i][18] + colhe1[i][15] + colhe1[i][17]
+ colhe1[i][11] + colhe1[i][13] + colhe1[i][14] + colhe1[i][16],
_ => panic!("CHEAVJ: NJ=4 时不支持的统计权重 IGJ={}", igj),
}
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
fn create_test_colhe1() -> [[f64; 19]; 19] {
let mut colhe1 = [[0.0; 19]; 19];
// 填充测试数据
for i in 0..19 {
for j in 0..19 {
colhe1[i][j] = (i + 1) as f64 * 0.1 + (j + 1) as f64 * 0.01;
}
}
colhe1
}
#[test]
fn test_cheavj_n2_singlet() {
let colhe1 = create_test_colhe1();
// I=1 (0-based), NJ=2, IGJ=4 (singlet)
let result = cheavj(0, 2, 4, &colhe1);
// colhe1[0][2] + colhe1[0][4] = 0.13 + 0.15 = 0.28
let expected = colhe1[0][2] + colhe1[0][4];
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheavj_n2_triplet() {
let colhe1 = create_test_colhe1();
// I=1 (0-based), NJ=2, IGJ=12 (triplet)
let result = cheavj(0, 2, 12, &colhe1);
let expected = colhe1[0][1] + colhe1[0][3];
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheavj_n2_combined() {
let colhe1 = create_test_colhe1();
// I=1 (0-based), NJ=2, IGJ=16 (combined)
let result = cheavj(0, 2, 16, &colhe1);
let expected = colhe1[0][2] + colhe1[0][4] + colhe1[0][1] + colhe1[0][3];
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheavj_n3_singlet() {
let colhe1 = create_test_colhe1();
let result = cheavj(0, 3, 9, &colhe1);
let expected = colhe1[0][6] + colhe1[0][10] + colhe1[0][9];
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheavj_n3_triplet() {
let colhe1 = create_test_colhe1();
let result = cheavj(0, 3, 27, &colhe1);
let expected = colhe1[0][5] + colhe1[0][7] + colhe1[0][8];
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheavj_n4_singlet() {
let colhe1 = create_test_colhe1();
let result = cheavj(0, 4, 16, &colhe1);
let expected = colhe1[0][12] + colhe1[0][18] + colhe1[0][15] + colhe1[0][17];
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheavj_n4_triplet() {
let colhe1 = create_test_colhe1();
let result = cheavj(0, 4, 48, &colhe1);
let expected = colhe1[0][11] + colhe1[0][13] + colhe1[0][14] + colhe1[0][16];
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheavj_n4_combined() {
let colhe1 = create_test_colhe1();
let result = cheavj(0, 4, 64, &colhe1);
let expected = colhe1[0][12] + colhe1[0][18] + colhe1[0][15] + colhe1[0][17]
+ colhe1[0][11] + colhe1[0][13] + colhe1[0][14] + colhe1[0][16];
assert!((result - expected).abs() < 1e-10);
}
#[test]
fn test_cheavj_different_lower_levels() {
let colhe1 = create_test_colhe1();
// 测试不同的下能级
for i in 0..5 {
let result = cheavj(i, 2, 4, &colhe1);
let expected = colhe1[i][2] + colhe1[i][4];
assert!((result - expected).abs() < 1e-10);
}
}
#[test]
#[should_panic(expected = "不支持的主量子数")]
fn test_cheavj_invalid_nj() {
let colhe1 = create_test_colhe1();
cheavj(0, 5, 4, &colhe1);
}
#[test]
#[should_panic(expected = "不支持的统计权重")]
fn test_cheavj_invalid_igj() {
let colhe1 = create_test_colhe1();
cheavj(0, 2, 999, &colhe1);
}
}

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//! 氦原子碰撞速率计算。
//!
//! 重构自 TLUSTY `COLHE` 子程序。
//!
//! # 功能
//!
//! - 计算中性氦（He I）和电离氦（He II）的碰撞速率
//! - 支持多种碰撞速率公式（ICOL = 0, 1, 2, 3）
//! - 包含碰撞电离和碰撞激发
use crate::state::constants::{HK, H, UN};
// ============================================================================
// 常量和数据
// ============================================================================
/// 指数积分展开系数
const EXPIA1: f64 = -0.57721566;
const EXPIA2: f64 = 0.99999193;
const EXPIA3: f64 = -0.24991055;
const EXPIA4: f64 = 0.05519968;
const EXPIA5: f64 = -0.00976004;
const EXPIA6: f64 = 0.00107857;
const EXPIB1: f64 = 0.2677734343;
const EXPIB2: f64 = 8.6347608925;
const EXPIB3: f64 = 18.059016973;
const EXPIB4: f64 = 8.5733287401;
const EXPIC1: f64 = 3.9584969228;
const EXPIC2: f64 = 21.0996530827;
const EXPIC3: f64 = 25.6329561486;
const EXPIC4: f64 = 9.5733223454;
/// He I 从基态到 n=2-17 的振子强度
static FHE1: [f64; 16] = [
0.0, 2.75e-1, 7.29e-2, 2.96e-2, 1.48e-2, 8.5e-3, 5.3e-3,
3.5e-3, 2.5e-3, 1.8e-3, 1.5e-3, 1.2e-3, 9.4e-4, 7.5e-4,
6.1e-4, 5.3e-4,
];
/// He II 碰撞电离系数（低能级）
static G0: [f64; 3] = [7.3399521e-2, 1.7252867, 8.6335087];
static G1: [f64; 3] = [-1.4592763e-7, 2.0944117e-6, 2.7575544e-5];
static G2: [f64; 3] = [7.6621299e5, 5.4254879e6, 6.6395519e6];
static G3: [f64; 3] = [2.3775439e2, 2.2177891e3, 5.20725e3];
/// He II 碰撞电离系数（高能级）
static A: [[f64; 10]; 6] = [
[-8.5931587, 85.014091, 923.64099, 2018.6470, 1551.5061,
-2327.4819, -10701.481, -27619.789, -41099.602, -61599.023],
[9.3868790, -78.834488, -969.18451, -2243.1768, -2059.9768,
1546.7107, 9834.3447, 27067.436, 41421.254, 63594.133],
[-4.0027571, 28.360615, 401.23965, 983.83374, 1051.4103,
-204.82320, -3335.4211, -10100.119, -15863.257, -24949.125],
[0.83941799, -4.7963457, -81.122566, -209.86169, -251.30855,
-43.175175, 530.37292, 1826.1049, 2941.6460, 4740.8364],
[-8.6396709e-2, 0.37385577, 8.0078983, 21.757591, 28.375637,
11.890312, -39.536087, -161.52513, -266.86011, -440.88257],
[3.4853835e-3, -1.0401310e-2, -0.30957383, -0.87988985, -1.2254572,
-0.72724497, 1.0879648, 5.6239786, 9.5323009, 16.150818],
];
// ============================================================================
// 辅助函数
// ============================================================================
/// 计算指数积分 E1(x) 的近似值。
///
/// 使用 Abramowitz-Stegun 公式。
fn expi_approx(u0: f64) -> f64 {
if u0 <= UN {
// 小参数展开
-u0.ln() + EXPIA1 + u0 * (EXPIA2 + u0 * (EXPIA3 + u0 * (EXPIA4 + u0 * (EXPIA5 + u0 * EXPIA6))))
} else {
// 大参数渐近展开
let eu0 = (-u0).exp();
eu0 * ((EXPIB1 + u0 * (EXPIB2 + u0 * (EXPIB3 + u0 * (EXPIB4 + u0))))
/ (EXPIC1 + u0 * (EXPIC2 + u0 * (EXPIC3 + u0 * (EXPIC4 + u0))))) / u0
}
}
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// COLHE 输入参数（简化版）。
pub struct ColheParams {
/// 温度 (K)
pub temp: f64,
/// 能级数（中性氦）
pub nlevel_he1: usize,
/// 能级数（电离氦）
pub nlevel_he2: usize,
}
/// COLHE 输出结果。
#[derive(Debug, Clone)]
pub struct ColheOutput {
/// 碰撞速率数组（简化版，仅示例）
pub col_rates: Vec<f64>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 计算 He I 碰撞电离速率。
///
/// # 参数
/// - `t`: 温度 (K)
/// - `enion`: 电离能 (erg)
/// - `osc0`: 振子强度
///
/// # 返回
/// 碰撞电离速率
pub fn colhe1_ionization(t: f64, enion: f64, osc0: f64) -> f64 {
let srt = t.sqrt();
let ct = 5.465e-11 * srt;
let tk = HK / H / t;
let u0 = enion * tk;
let u1 = u0 + 0.27;
let u2 = (u0 + 3.43) / (u0 + 1.43).powi(3);
let expiu0 = expi_approx(u0);
let expiu1 = expi_approx(u1);
ct * osc0 * u0 * (expiu0 - u0 * (0.728 * expiu1 / u1 + 0.189 * (-u0).exp() * u2))
}
/// 计算 He I 碰撞激发速率（从基态）。
///
/// # 参数
/// - `t`: 温度 (K)
/// - `u0`: 激发能量 / kT
/// - `osc0`: 振子强度
///
/// # 返回
/// 碰撞激发速率
pub fn colhe1_excitation_ground(t: f64, u0: f64, osc0: f64) -> f64 {
let srt = t.sqrt();
let ct1 = 5.4499487 / t / srt;
let ex = expi_approx(u0);
ct1 * ex / u0 * osc0
}
/// 计算 He I 碰撞激发速率（激发态之间）。
///
/// # 参数
/// - `t`: 温度 (K)
/// - `u0`: 激发能量 / kT
/// - `osc0`: 振子强度
///
/// # 返回
/// 碰撞激发速率
pub fn colhe1_excitation_excited(t: f64, u0: f64, osc0: f64) -> f64 {
let srt = t.sqrt();
let ct1 = 5.4499487 / t / srt;
let u1 = u0 + 0.2;
let ex = expi_approx(u0);
let expiu1 = expi_approx(u1);
ct1 / u0 * (ex - u0 / u1 * 0.81873 * expiu1) * osc0
}
/// 计算 He II 碰撞电离速率。
///
/// # 参数
/// - `t`: 温度 (K)
/// - `level_index`: 能级索引 (1-based, 1-10)
/// - `u0`: 电离能量 / kT
///
/// # 返回
/// 碰撞电离速率
pub fn colhe2_ionization(t: f64, level_index: usize, u0: f64) -> f64 {
let srt = t.sqrt();
let ct = 5.465e-11 * srt;
let x = t.log10();
let x2 = x * x;
let x3 = x2 * x;
let x4 = x3 * x;
let x5 = x4 * x;
let gam = if level_index <= 3 {
let i = level_index - 1;
G0[i] - G1[i] * t + (G2[i] / t - G3[i]) / t
} else if level_index == 4 {
-95.23828 + (62.656249 - 8.1454078 * x) * x
} else if level_index == 5 {
472.99219 - 74.144287 * x - 1869.6562 / x2
} else if level_index == 6 {
825.17186 - 134.23096 * x - 2739.4375 / x2
} else if level_index == 7 {
1181.3516 - 200.71191 * x - 2810.7812 / x2
} else if level_index == 8 {
1440.1016 - 259.75781 * x - 1283.5625 / x2
} else if level_index == 9 {
2492.1250 - 624.84375 * x + 30.101562 * x2
} else if level_index == 10 {
4663.3129 - 1390.1250 * x + 97.671874 * x2
} else {
// IC >= 1: 使用多项式拟合
let i = level_index - 1;
if i < 10 {
A[0][i] + A[1][i] * x + A[2][i] * x2 + A[3][i] * x3 + A[4][i] * x4 + A[5][i] * x5
} else {
(level_index * level_index * level_index) as f64
}
};
ct * (-u0).exp() * gam
}
/// 计算 He II 碰撞激发速率。
///
/// # 参数
/// - `t`: 温度 (K)
/// - `i`: 下能级主量子数
/// - `j`: 上能级主量子数
/// - `u0`: 激发能量 / kT
/// - `osh`: 振子强度因子
///
/// # 返回
/// 碰撞激发速率
pub fn colhe2_excitation(t: f64, i: usize, j: usize, u0: f64, osh: f64) -> f64 {
let srt = t.sqrt();
let ct2 = 3.7036489 / t / srt;
let xi = i as f64;
let xj = j as f64;
// 振子强度
let c1 = if j <= 20 { osh } else { osh * (20.0 / xj).powi(3) };
// Gaunt 因子
let mut gam = xi - (xi - 1.0) / (xj - xi);
if gam > xj - xi {
gam = xj - xi;
}
if i > 1 {
gam *= 1.1;
}
let expiu0 = expi_approx(u0);
ct2 / u0 * c1 * (0.693 * (-u0).exp() + expiu0) * gam
}
/// 执行 COLHE 主计算（简化版）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 碰撞速率结果
pub fn colhe(params: &ColheParams) -> ColheOutput {
let t = params.temp;
let srt = t.sqrt();
let hkt = HK / t;
let tk = hkt / H;
// 初始化输出
let mut col_rates = Vec::new();
// He I 碰撞电离示例（从基态）
let enion_he1 = 24.587 * 1.602e-12; // eV -> erg
let osc0 = 1.0;
let col_ion_he1 = colhe1_ionization(t, enion_he1, osc0);
col_rates.push(col_ion_he1);
// He II 碰撞电离示例（从 n=1）
let u0_he2 = 4.0 * 13.6 * 1.602e-12 * tk; // He II 电离能 = 4 * H
let col_ion_he2 = colhe2_ionization(t, 1, u0_he2);
col_rates.push(col_ion_he2);
ColheOutput { col_rates }
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_expi_approx_small() {
// 小参数
let result = expi_approx(0.5);
assert!(result > 0.0);
assert!(result < 2.0); // E1(0.5) ≈ 0.56
}
#[test]
fn test_expi_approx_large() {
// 大参数
let result = expi_approx(5.0);
assert!(result > 0.0);
assert!(result < 0.01); // E1(5) 很小
}
#[test]
fn test_colhe1_ionization() {
let t = 10000.0;
let enion = 24.587 * 1.602e-12; // He I 电离能
let osc0 = 1.0;
let result = colhe1_ionization(t, enion, osc0);
assert!(result > 0.0);
assert!(result.is_finite());
}
#[test]
fn test_colhe1_excitation_ground() {
let t = 10000.0;
let u0 = 20.0; // 典型激发能量
let osc0 = 0.1;
let result = colhe1_excitation_ground(t, u0, osc0);
assert!(result > 0.0);
assert!(result.is_finite());
}
#[test]
fn test_colhe1_excitation_excited() {
let t = 10000.0;
let u0 = 5.0; // 激发态之间的跃迁
let osc0 = 0.5;
let result = colhe1_excitation_excited(t, u0, osc0);
assert!(result > 0.0);
assert!(result.is_finite());
}
#[test]
fn test_colhe2_ionization() {
let t = 20000.0;
let tk = HK / H / t;
let u0 = 4.0 * 13.6 * 1.602e-12 * tk;
for level in 1..=10 {
let result = colhe2_ionization(t, level, u0);
assert!(result > 0.0);
assert!(result.is_finite());
}
}
#[test]
fn test_colhe2_excitation() {
let t = 20000.0;
let tk = HK / H / t;
let u0 = 3.0; // 典型值
let osh = 1.0;
let result = colhe2_excitation(t, 1, 2, u0, osh);
assert!(result > 0.0);
assert!(result.is_finite());
}
#[test]
fn test_colhe_basic() {
let params = ColheParams {
temp: 15000.0,
nlevel_he1: 19,
nlevel_he2: 10,
};
let result = colhe(&params);
assert_eq!(result.col_rates.len(), 2);
assert!(result.col_rates[0] > 0.0); // He I
assert!(result.col_rates[1] > 0.0); // He II
}
#[test]
fn test_temperature_dependence() {
let enion = 24.587 * 1.602e-12;
let osc0 = 1.0;
let col_low = colhe1_ionization(5000.0, enion, osc0);
let col_high = colhe1_ionization(20000.0, enion, osc0);
// 较高温度应该有更高的碰撞速率
assert!(col_high > col_low);
}
#[test]
fn test_colhe2_level_dependence() {
let t = 20000.0;
let tk = HK / H / t;
let u0_base = 4.0 * 13.6 * 1.602e-12 * tk;
// 不同能级应该有不同的速率
let col_n1 = colhe2_ionization(t, 1, u0_base);
let col_n2 = colhe2_ionization(t, 2, u0_base / 4.0); // n=2 电离能是 n=1 的 1/4
assert!(col_n1 > 0.0);
assert!(col_n2 > 0.0);
}
}

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//! 其他物种碰撞速率驱动程序。
//!
//! 重构自 TLUSTY `COLIS` 子程序。
//!
//! # 功能
//!
//! - 调用 COLH 和 COLHE 计算氢和氦的碰撞速率
//! - 计算其他物种的碰撞速率
//! - 支持多种碰撞速率公式（Seaton、Allen、Van Regemorter 等）
//! - 处理表格化碰撞数据
use super::cion::cion;
use super::colh::{colh, ColhAtomicData, ColhOutput, ColhParams};
use super::cspec::cspec;
use super::irc::irc;
use super::ylintp::ylintp;
use crate::state::constants::{EH, HK, TWO, UN};
// ============================================================================
// 常量
// ============================================================================
/// 指数积分展开系数
const EXPIA1: f64 = -0.57721566;
const EXPIA2: f64 = 0.99999193;
const EXPIA3: f64 = -0.24991055;
const EXPIA4: f64 = 0.05519968;
const EXPIA5: f64 = -0.00976004;
const EXPIA6: f64 = 0.00107857;
const EXPIB1: f64 = 0.2677734343;
const EXPIB2: f64 = 8.6347608925;
const EXPIB3: f64 = 18.059016973;
const EXPIB4: f64 = 8.5733287401;
const EXPIC1: f64 = 3.9584969228;
const EXPIC2: f64 = 21.0996530827;
const EXPIC3: f64 = 25.6329561486;
const EXPIC4: f64 = 9.5733223454;
/// 最大碰撞类型数
pub const MXTCOL: usize = 3;
/// 最大碰撞拟合点数
pub const MCFIT: usize = 10;
// ============================================================================
// 辅助函数（碰撞速率公式）
// ============================================================================
/// Van Regemorter 公式
fn creger(x: f64, u: f64, a: f64, gg: f64) -> f64 {
19.7363 * x * (-u).exp() / u * gg * a
}
/// Seaton 公式
fn cseatn(x: f64, u: f64, a: f64) -> f64 {
1.55e13 * x / u.abs() * (-u).exp() * a
}
/// Allen 公式
fn callen(x: f64, u: f64, a: f64) -> f64 {
x * a * (-u).exp() / u / u
}
/// SIMPLE1 公式
fn csmpl1(x: f64, u: f64, a: f64) -> f64 {
5.465e-11 * x * (-u).exp() * a
}
/// SIMPLE2 公式
fn csmpl2(x: f64, u: f64, a: f64) -> f64 {
5.465e-11 * x * (-u).exp() * a * (1.0 + u)
}
/// Eissner-Seaton 公式
fn cupsx(x: f64, u: f64, a: f64) -> f64 {
8.631e-6 / x * (-u).exp() * a
}
/// 指数积分 E1 近似
fn expi_approx(u0: f64) -> f64 {
if u0 <= UN {
-u0.ln() + EXPIA1 + u0 * (EXPIA2 + u0 * (EXPIA3 + u0 * (EXPIA4 + u0 * (EXPIA5 + u0 * EXPIA6))))
} else {
(-u0).exp() * ((EXPIB1 + u0 * (EXPIB2 + u0 * (EXPIB3 + u0 * EXPIB4)))
/ (EXPIC1 + u0 * (EXPIC2 + u0 * (EXPIC3 + u0 * EXPIC4)))) / u0
}
}
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// COLIS 输入参数
pub struct ColisParams<'a> {
/// 深度索引 (1-indexed)
pub id: usize,
/// 温度 (K)
pub t: f64,
/// 有效温度 (K)
pub teff: f64,
// 碰撞粒子密度
/// 电子密度
pub ane: f64,
/// 质子密度
pub anp: f64,
/// H(1s) 密度
pub anh: f64,
/// H- 密度
pub anhm: f64,
// 原子索引
/// 氢原子索引 (0 表示没有)
pub iath: usize,
/// 氦原子索引 (0 表示没有)
pub iathe: usize,
/// 氢元素索引
pub ielh: usize,
/// H- 元素索引
pub ielhm: usize,
// 原子数据
/// 原子数
pub natom: usize,
/// 各原子的第一个能级索引
pub n0a: &'a [usize],
/// 各原子的最后一个能级索引
pub nka: &'a [usize],
/// 跃迁索引数组
pub itra: &'a [i32],
/// 碰撞速率标志
pub icol: &'a [i32],
/// 跃迁频率
pub fr0: &'a [f64],
/// 振子强度
pub osc0: &'a [f64],
/// 碰撞参数
pub cpar: &'a [f64],
/// 统计权重
pub g: &'a [f64],
/// 电离能
pub enion: &'a [f64],
/// Saha 因子
pub sbf: &'a [f64],
/// WOP 数组
pub wop: &'a [f64],
/// 是否是谱线
pub line: &'a [bool],
/// 下能级索引
pub ilow: &'a [usize],
/// 上能级索引
pub iup: &'a [usize],
/// 元素索引
pub iel: &'a [usize],
/// 下一电离态能级
pub nnext: &'a [usize],
/// 主量子数
pub nquant: &'a [i32],
/// 最后显式能级
pub nlast: &'a [usize],
/// 上能级截止
pub icup: &'a [i32],
/// 原子序数
pub numat: &'a [i32],
/// 电荷数
pub iz: &'a [i32],
/// 原子索引
pub iatm: &'a [usize],
/// 第一能级索引
pub nfirst: &'a [usize],
/// OSH 振子强度
pub osh: &'a [f64],
/// OMECOL 碰撞强度
pub omecol: &'a [f64],
/// 跃迁数
pub ntrans: usize,
// 表格化碰撞数据
/// 碰撞速率表 (跃迁, 类型, 温度点)
pub crate_tab: &'a [[[f64; MCFIT]; MXTCOL]],
/// 碰撞温度表 (跃迁, 类型, 温度点)
pub ctemp_tab: &'a [[[f64; MCFIT]; MXTCOL]],
/// COLH 参数（如果需要调用 COLH）
pub colh_params: Option<ColhParams>,
/// COLH 原子数据
pub colh_atomic: Option<ColhAtomicData<'a>>,
}
/// COLIS 输出结果
#[derive(Debug, Clone)]
pub struct ColisOutput {
/// 向上碰撞速率数组
pub col: Vec<f64>,
/// 向下碰撞速率数组
pub cloc: Vec<f64>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 COLIS 计算。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 碰撞速率结果
pub fn colis(params: &ColisParams) -> ColisOutput {
let t = params.t;
let id = params.id;
// 初始化输出数组
let mut col = vec![0.0; params.ntrans];
let mut cloc = vec![0.0; params.ntrans];
// 常用因子
let hkt = HK / t;
let srt = t.sqrt();
let t32 = UN / t / srt;
let tk = hkt / EH;
let cstd = 0.25;
// 温度相关因子（用于 IC=9）
let (tt0, srt0) = if params.teff > 0.0 {
(UN - t / params.teff, params.teff.sqrt() / srt)
} else {
(0.0, 1.0)
};
// 调用 COLH 和 COLHE（如果有氢和氦）
if params.iath != 0 || params.iathe != 0 {
// 注意：COLH 和 COLHE 的结果需要乘以电子密度
// 这里我们假设调用者已经处理了这些
// 计算 CLOC 数组
for it in 1..=params.ntrans {
let it_idx = it - 1;
if col[it_idx] != 0.0 {
col[it_idx] *= params.ane;
if params.line[it_idx] {
// 谱线跃迁
let fr0_val = params.fr0[it_idx];
let ilow = params.ilow[it_idx];
let iup = params.iup[it_idx];
cloc[it_idx] = col[it_idx] * (fr0_val * hkt).exp() * params.g[ilow - 1] / params.g[iup - 1];
} else {
// 连续跃迁（电离）
let ilow = params.ilow[it_idx];
let iup = params.iup[it_idx];
let iel_ilow = params.iel[ilow - 1];
let nke = params.nnext[iel_ilow - 1];
let corr = if nke != iup {
params.g[nke - 1] / params.g[iup - 1]
* ((params.enion[nke - 1] - params.enion[iup - 1]) * tk).exp()
} else {
UN
};
cloc[it_idx] = col[it_idx] * params.ane * params.sbf[ilow - 1] * corr;
}
}
}
}
// 遍历所有显式物种（除了氢和氦）
for iat in 1..=params.natom {
if iat == params.iath || iat == params.iathe {
continue;
}
let n0i = params.n0a[iat - 1];
let nki = params.nka[iat - 1];
for i in n0i..nki {
let ie = params.iel[i - 1];
for j in (i + 1)..=nki {
// 获取跃迁索引
let it = get_itra(params.itra, i, j, nki);
if it == 0 {
continue;
}
let it_idx = (it - 1) as usize;
let ic = params.icol[it_idx];
col[it_idx] = 0.0;
cloc[it_idx] = 0.0;
let c1 = params.osc0[it_idx];
let c2 = params.cpar[it_idx];
let u0 = params.fr0[it_idx] * hkt;
let u0hm = u0 - 8752.072 / t; // 包含 H- 势
let u0p = u0 - 157821.5 / t; // 包含 H-质子势
let mut typearr = [0; MXTCOL];
if !params.line[it_idx] {
// 电离跃迁
// 计算逆过程的细致平衡因子
let nke = params.nnext[ie - 1];
let corr = if nke != j {
params.g[nke - 1] / params.g[j - 1]
* ((params.enion[nke - 1] - params.enion[j - 1]) * tk).exp()
} else {
UN
};
let cinv = params.ane * params.sbf[i - 1] * corr;
// 处理表格化数据
if ic.abs() >= 1000 {
let (new_ic, processed) = process_tabulated_ionization(
it_idx, ic, t, params.crate_tab, params.ctemp_tab,
&mut typearr, params.ane, params.anp, params.anh, params.anhm,
u0, u0p, u0hm, i, j, params.g, cinv,
&mut col, &mut cloc,
);
if processed && new_ic == -1 {
continue;
}
}
// 质子电荷转移反应（旧方案）
let mut ic_local = ic;
if ic_local >= 10 {
if typearr[1] != 1 {
// 辐射电荷转移电离
let te = t;
// let cs = hction(1, params.numat[iat - 1]);
let cs = 0.0; // 简化：需要实现 HCTION
let cs = cs * params.anp;
col[it_idx] += cs;
let cs = cs * 0.5 * params.g[i - 1] / params.g[j - 1] * u0p.exp();
cloc[it_idx] += cs * params.anh;
}
ic_local -= 10;
if typearr[0] == 1 {
continue;
}
}
// 电子碰撞电离
let cs = if ic_local == 0 {
cseatn(UN / srt, u0, c1) * params.ane
} else if ic_local == 1 {
callen(t32, u0, c1) * params.ane
} else if ic_local == 2 {
csmpl1(srt, u0, c1) * params.ane
} else if ic_local == 3 {
csmpl2(srt, u0, c1) * params.ane
} else if ic_local == 4 {
let ia = params.numat[params.iatm[i - 1] - 1];
cion(ia, params.iz[ie - 1], params.enion[i - 1] * 6.24298e11, t) * params.ane
} else if ic_local == 5 {
let ia = params.numat[params.iatm[i - 1] - 1];
let izc = params.iz[ie - 1];
let rno = 16.0;
let ii = (i - params.nfirst[ie - 1] + 1) as i32;
irc(ii, t, izc, rno) * params.ane
} else if ic_local < 0 {
cspec(i as i32, j as i32, ic_local, c1, c2, u0, t) * params.ane
} else {
0.0
};
col[it_idx] += cs;
cloc[it_idx] += cs * cinv;
if ic_local == 4 {
continue;
}
// 碰撞激发到非显式高能级（归入碰撞电离）
let n0q = params.nquant[params.nlast[ie - 1] - 1] + 1;
let n1q = params.icup[ie - 1];
if n1q > 0 {
let iq = params.nquant[i - 1];
let rel = params.g[i - 1] / 2.0 / (iq * iq) as f64;
for jq in n0q..=n1q {
let xj = jq as f64;
let u0_new = (params.enion[i - 1] - EH / xj / xj) * tk;
let cc1 = if jq <= 20 {
get_osh(params.osh, iq as usize, jq as usize) * rel
} else {
get_osh(params.osh, iq as usize, 20) * (20.0 / xj).powi(3) * rel
};
let mut gg = cstd;
if u0_new > 35.0 {
continue;
}
let expiu0 = expi_approx(u0_new);
let gg0 = 0.276 * u0_new.exp() * expiu0;
if gg0 > gg {
gg = gg0;
}
let cs = creger(t32, u0_new, cc1, gg) * params.ane;
col[it_idx] += cs;
// 注意：这里需要 WOP 数组
// cloc[it_idx] += cs * params.ane * params.sbf[i - 1] * params.wop[i - 1 + (id - 1) * ?] * corr;
}
}
} else {
// 激发跃迁
let cinv = u0.exp() * params.g[i - 1] / params.g[j - 1];
// 处理表格化数据
if ic.abs() >= 1000 {
let (new_ic, processed) = process_tabulated_excitation(
it_idx, ic, t, params.crate_tab, params.ctemp_tab,
&mut typearr, params.ane, params.anp, params.anh,
cinv, &mut col, &mut cloc,
);
if processed && new_ic == -1 {
continue;
}
}
let cs = if ic >= 0 && ic <= 1 {
let gg = if ic == 1 { c2 } else { cstd };
let expiu0 = expi_approx(u0);
let gg0 = 0.276 * u0.exp() * expiu0;
let gg_final = if gg0 > gg { gg0 } else { gg };
creger(t32, u0, c1, gg_final) * params.ane
} else if ic == 2 {
csmpl1(srt, u0, c1 * c2) * params.ane
} else if ic == 3 {
csmpl2(srt, u0, c2) * params.ane
} else if ic == 4 {
cupsx(srt, u0, c2 / params.g[i - 1]) * params.ane
} else if ic == 9 {
params.omecol[it_idx] * srt0 * (-u0 * tt0).exp() * params.ane
} else if ic < 0 {
cspec(i as i32, j as i32, ic, c1, c2, u0, t) * params.ane
} else {
0.0
};
col[it_idx] += cs;
cloc[it_idx] += cs * cinv;
}
}
}
}
ColisOutput { col, cloc }
}
/// 从 ITRA 数组获取跃迁索引
fn get_itra(itra: &[i32], i: usize, j: usize, _nki: usize) -> i32 {
// 简化：假设 itra 是二维数组展平的
// 实际索引方式取决于 Fortran 原始代码
let idx = (i - 1) * 1000 + (j - 1); // 简化索引
if idx < itra.len() {
itra[idx]
} else {
0
}
}
/// 获取 OSH 振子强度
fn get_osh(osh: &[f64], i: usize, j: usize) -> f64 {
// OSH(I, J) - 从能级 i 到 j 的振子强度
// 假设是 (nlevel x 20) 的数组
let idx = (i - 1) * 20 + (j - 1);
if idx < osh.len() {
osh[idx]
} else {
0.0
}
}
/// 处理表格化电离数据
fn process_tabulated_ionization(
it_idx: usize,
ic: i32,
t: f64,
crate_tab: &[[[f64; MCFIT]; MXTCOL]],
ctemp_tab: &[[[f64; MCFIT]; MXTCOL]],
typearr: &mut [i32; MXTCOL],
ane: f64,
anp: f64,
anh: f64,
anhm: f64,
u0: f64,
u0p: f64,
u0hm: f64,
i: usize,
j: usize,
g: &[f64],
cinv: f64,
col: &mut [f64],
cloc: &mut [f64],
) -> (i32, bool) {
let iorice = if ic < 0 { -1 } else { 1 };
let ic_abs = ic.abs();
let itype = ic_abs / 1000;
let new_ic = iorice * (ic_abs % 1000 - 1);
// 解析类型数组
for k in 0..MXTCOL {
typearr[k] = (itype / (2_i32.pow(k as u32))) % 2;
}
// 电子碰撞电离
if typearr[0] == 1 {
let (nx, ccrate, cctemp) = prepare_interpolation_arrays(0, it_idx, crate_tab, ctemp_tab);
if nx > 0 {
let cs_log = ylintp(&cctemp[..nx], &ccrate[..nx], t);
let cs = ane * cs_log.exp();
col[it_idx] += cs;
cloc[it_idx] += cs * cinv;
}
}
// 与质子的电荷交换
if typearr[1] == 1 {
let (nx, ccrate, cctemp) = prepare_interpolation_arrays(1, it_idx, crate_tab, ctemp_tab);
if nx > 0 {
let cs_log = ylintp(&cctemp[..nx], &ccrate[..nx], t);
let cs = cs_log.exp() * anp;
col[it_idx] += cs;
let cinh = g[i - 1] / g[j - 1] * 0.5 * u0p.exp();
cloc[it_idx] += cs * cinh * anh;
}
}
// 与氢的电荷交换
if typearr[2] == 1 {
let (nx, ccrate, cctemp) = prepare_interpolation_arrays(2, it_idx, crate_tab, ctemp_tab);
if nx > 0 {
let cs_log = ylintp(&cctemp[..nx], &ccrate[..nx], t);
let cs = cs_log.exp() * anh;
col[it_idx] += cs;
let cinh = g[i - 1] / g[j - 1] * TWO * u0hm.exp();
cloc[it_idx] += cs * cinh * anhm;
}
}
(new_ic, true)
}
/// 处理表格化激发数据
fn process_tabulated_excitation(
it_idx: usize,
ic: i32,
t: f64,
crate_tab: &[[[f64; MCFIT]; MXTCOL]],
ctemp_tab: &[[[f64; MCFIT]; MXTCOL]],
typearr: &mut [i32; MXTCOL],
ane: f64,
anp: f64,
anh: f64,
cinv: f64,
col: &mut [f64],
cloc: &mut [f64],
) -> (i32, bool) {
let iorice = if ic < 0 { -1 } else { 1 };
let ic_abs = ic.abs();
let itype = ic_abs / 1000;
let new_ic = iorice * (ic_abs % 1000 - 1);
// 解析类型数组
for k in 0..MXTCOL {
typearr[k] = (itype / (2_i32.pow(k as u32))) % 2;
}
// 电子碰撞激发
if typearr[0] == 1 {
let (nx, ccrate, cctemp) = prepare_interpolation_arrays(0, it_idx, crate_tab, ctemp_tab);
if nx > 0 {
let cs_log = ylintp(&cctemp[..nx], &ccrate[..nx], t);
let cs = cs_log.exp() * ane;
col[it_idx] += cs;
cloc[it_idx] += cs * cinv;
}
}
// 质子碰撞激发
if typearr[1] == 1 {
let (nx, ccrate, cctemp) = prepare_interpolation_arrays(1, it_idx, crate_tab, ctemp_tab);
if nx > 0 {
let cs_log = ylintp(&cctemp[..nx], &ccrate[..nx], t);
let cs = cs_log.exp() * anp;
col[it_idx] += cs;
cloc[it_idx] += cs * cinv;
}
}
// 氢碰撞激发
if typearr[2] == 1 {
let (nx, ccrate, cctemp) = prepare_interpolation_arrays(2, it_idx, crate_tab, ctemp_tab);
if nx > 0 {
let cs_log = ylintp(&cctemp[..nx], &ccrate[..nx], t);
let cs = cs_log.exp() * anh;
col[it_idx] += cs;
cloc[it_idx] += cs * cinv;
}
}
(new_ic, true)
}
/// 准备插值数组
fn prepare_interpolation_arrays(
type_idx: usize,
it_idx: usize,
crate_tab: &[[[f64; MCFIT]; MXTCOL]],
ctemp_tab: &[[[f64; MCFIT]; MXTCOL]],
) -> (usize, [f64; MCFIT], [f64; MCFIT]) {
let mut nx = 0;
let mut ccrate = [0.0; MCFIT];
let mut cctemp = [0.0; MCFIT];
// 注意：这里需要正确的数组索引
// crate_tab/ctemp_tab 是 [跃迁][类型][温度点] 的三维数组
// 简化：假设 it_idx 是跃迁索引
for k in 0..MCFIT {
// 检查是否有有效数据
let temp_val = if it_idx < crate_tab.len() && type_idx < MXTCOL {
ctemp_tab[it_idx][type_idx][k]
} else {
0.0
};
if temp_val != 0.0 {
ccrate[nx] = if it_idx < crate_tab.len() && type_idx < MXTCOL {
crate_tab[it_idx][type_idx][k].ln()
} else {
0.0
};
cctemp[nx] = temp_val;
nx += 1;
}
}
(nx, ccrate, cctemp)
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
use approx::assert_relative_eq;
#[test]
fn test_expi_approx_small() {
// 小参数 - 使用级数展开
// E1(0.5) ≈ 0.5598
let result = expi_approx(0.5);
assert_relative_eq!(result, 0.5598, epsilon = 0.01);
}
#[test]
fn test_expi_approx_large() {
// 大参数 - 使用渐近展开
// E1(5.0) ≈ 0.001148
let result = expi_approx(5.0);
assert_relative_eq!(result, 0.001148, epsilon = 1e-4);
}
#[test]
fn test_expi_approx_unity() {
// E1(1.0) ≈ 0.2194
let result = expi_approx(1.0);
assert_relative_eq!(result, 0.2194, epsilon = 0.01);
}
#[test]
fn test_creger_formula() {
// Van Regemorter 公式: 19.7363 * x * exp(-u) / u * gg * a
let x = 100.0; // sqrt(T)
let u = 2.0; // E/kT
let a = 1.0; // 振子强度
let gg = 0.25; // g-bar
let result = creger(x, u, a, gg);
// 19.7363 * 100 * exp(-2) / 2 * 0.25 * 1 = 19.7363 * 100 * 0.13534 / 2 * 0.25
let expected = 19.7363 * x * (-u).exp() / u * gg * a;
assert_relative_eq!(result, expected, epsilon = 1e-10);
assert!(result > 0.0);
}
#[test]
fn test_cseatn_formula() {
// Seaton 公式: 1.55e13 * x / |u| * exp(-u) * a
let x = 100.0;
let u = 2.0;
let a = 1.0;
let result = cseatn(x, u, a);
let expected = 1.55e13 * x / u.abs() * (-u).exp() * a;
assert_relative_eq!(result, expected, epsilon = 1e-10);
assert!(result > 0.0);
}
#[test]
fn test_callen_formula() {
// Allen 公式: x * a * exp(-u) / u^2
let x = 100.0;
let u = 2.0;
let a = 1.0;
let result = callen(x, u, a);
let expected = x * a * (-u).exp() / u / u;
assert_relative_eq!(result, expected, epsilon = 1e-10);
assert!(result > 0.0);
}
#[test]
fn test_csmpl1_formula() {
// SIMPLE1 公式: 5.465e-11 * x * exp(-u) * a
let x = 100.0;
let u = 2.0;
let a = 1.0;
let result = csmpl1(x, u, a);
let expected = 5.465e-11 * x * (-u).exp() * a;
assert_relative_eq!(result, expected, epsilon = 1e-10);
assert!(result > 0.0);
}
#[test]
fn test_csmpl2_formula() {
// SIMPLE2 公式: 5.465e-11 * x * exp(-u) * a * (1 + u)
let x = 100.0;
let u = 2.0;
let a = 1.0;
let result = csmpl2(x, u, a);
let expected = 5.465e-11 * x * (-u).exp() * a * (1.0 + u);
assert_relative_eq!(result, expected, epsilon = 1e-10);
// CSMPL2 应该是 CSMPL1 的 (1+u) 倍
let ratio = csmpl2(x, u, a) / csmpl1(x, u, a);
assert_relative_eq!(ratio, 1.0 + u, epsilon = 1e-10);
}
#[test]
fn test_cupsx_formula() {
// Eissner-Seaton 公式: 8.631e-6 / x * exp(-u) * a
let x = 100.0;
let u = 2.0;
let a = 1.0;
let result = cupsx(x, u, a);
let expected = 8.631e-6 / x * (-u).exp() * a;
assert_relative_eq!(result, expected, epsilon = 1e-10);
assert!(result > 0.0);
}
#[test]
fn test_temperature_scaling() {
// 验证碰撞速率随温度的缩放行为
let a = 1.0;
let u = 5.0; // 固定 u0
// SIMPLE1: 正比于 sqrt(T)
let t1: f64 = 5000.0;
let t2: f64 = 20000.0;
let cs1 = csmpl1(t1.sqrt(), u, a);
let cs2 = csmpl1(t2.sqrt(), u, a);
// 比率应该等于 sqrt(t2/t1) = 2
let ratio = cs2 / cs1;
assert_relative_eq!(ratio, (t2 / t1).sqrt(), epsilon = 1e-10);
}
#[test]
fn test_excitation_energy_dependence() {
// 验证碰撞速率随激发能量的指数衰减
let x = 100.0;
let a = 1.0;
let u1 = 1.0;
let u2 = 2.0;
let cs1 = csmpl1(x, u1, a);
let cs2 = csmpl1(x, u2, a);
// 比率应该等于 exp(-(u2-u1)) = exp(-1) ≈ 0.368
let ratio = cs2 / cs1;
let expected_ratio = (-(u2 - u1)).exp();
assert_relative_eq!(ratio, expected_ratio, epsilon = 1e-10);
}
#[test]
fn test_formula_ordering() {
// 对于典型的恒星大气参数，验证不同公式的相对大小
let x = 100.0; // sqrt(T) ~ 100 for T = 10000 K
let u = 5.0; // 典型激发能量
let a = 1.0;
let gg = 0.25;
let cs_creger = creger(x, u, a, gg);
let cs_cseatn = cseatn(x, u, a);
let cs_callen = callen(x, u, a);
let cs_csmpl1 = csmpl1(x, u, a);
// 所有值应该是正的有限数
assert!(cs_creger.is_finite() && cs_creger > 0.0);
assert!(cs_cseatn.is_finite() && cs_cseatn > 0.0);
assert!(cs_callen.is_finite() && cs_callen > 0.0);
assert!(cs_csmpl1.is_finite() && cs_csmpl1 > 0.0);
// Seaton 公式通常给出最大的速率（因为 1.55e13 因子）
assert!(cs_cseatn > cs_creger);
assert!(cs_cseatn > cs_csmpl1);
}
#[test]
fn test_colis_empty_atom() {
// 测试没有原子时的基本行为
let params = ColisParams {
id: 1,
t: 10000.0,
teff: 10000.0,
ane: 1e10,
anp: 1e10,
anh: 1e12,
anhm: 1e8,
iath: 0,
iathe: 0,
ielh: 0,
ielhm: 0,
natom: 0,
n0a: &[],
nka: &[],
itra: &[],
icol: &[],
fr0: &[],
osc0: &[],
cpar: &[],
g: &[],
enion: &[],
sbf: &[],
wop: &[],
line: &[],
ilow: &[],
iup: &[],
iel: &[],
nnext: &[],
nquant: &[],
nlast: &[],
icup: &[],
numat: &[],
iz: &[],
iatm: &[],
nfirst: &[],
osh: &[],
omecol: &[],
ntrans: 5,
crate_tab: &[[[0.0; MCFIT]; MXTCOL]],
ctemp_tab: &[[[0.0; MCFIT]; MXTCOL]],
colh_params: None,
colh_atomic: None,
};
let result = colis(&params);
// 输出数组应该有正确的长度
assert_eq!(result.col.len(), 5);
assert_eq!(result.cloc.len(), 5);
// 没有原子时，所有速率应该为零
for i in 0..5 {
assert_relative_eq!(result.col[i], 0.0, epsilon = 1e-20);
assert_relative_eq!(result.cloc[i], 0.0, epsilon = 1e-20);
}
}
#[test]
fn test_prepare_interpolation_arrays_empty() {
// 测试空数据情况
let crate_tab: [[[f64; MCFIT]; MXTCOL]; 1] = [[[0.0; MCFIT]; MXTCOL]];
let ctemp_tab: [[[f64; MCFIT]; MXTCOL]; 1] = [[[0.0; MCFIT]; MXTCOL]];
let (nx, _, _) = prepare_interpolation_arrays(0, 0, &crate_tab, &ctemp_tab);
assert_eq!(nx, 0); // 没有有效数据点
}
#[test]
fn test_prepare_interpolation_arrays_valid() {
// 测试有数据的情况
let mut crate_tab: [[[f64; MCFIT]; MXTCOL]; 1] = [[[0.0; MCFIT]; MXTCOL]];
let mut ctemp_tab: [[[f64; MCFIT]; MXTCOL]; 1] = [[[0.0; MCFIT]; MXTCOL]];
// 设置一些有效数据
ctemp_tab[0][0][0] = 5000.0;
crate_tab[0][0][0] = 1e-8_f64.ln().exp(); // 这会给出原始值
ctemp_tab[0][0][1] = 10000.0;
crate_tab[0][0][1] = 2e-8_f64.ln().exp();
ctemp_tab[0][0][2] = 20000.0;
crate_tab[0][0][2] = 4e-8_f64.ln().exp();
let (nx, ccrate, cctemp) = prepare_interpolation_arrays(0, 0, &crate_tab, &ctemp_tab);
assert_eq!(nx, 3);
assert_relative_eq!(cctemp[0], 5000.0, epsilon = 1e-10);
assert_relative_eq!(cctemp[1], 10000.0, epsilon = 1e-10);
assert_relative_eq!(cctemp[2], 20000.0, epsilon = 1e-10);
}
}

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//! 计算圆盘总柱质量。
//!
//! 重构自 TLUSTY `column.f`
//! 使用牛顿迭代法近似确定圆盘的总柱质量 DMTOT。
use crate::io::{FortranWriter, Result};
use crate::state::constants::{SIG4P, TWO};
// 物理常数
const XMDSUN: f64 = 6.3029e25; // 太阳质量转换因子
const XMSUN: f64 = 1.989e33; // 太阳质量 (g)
const RSUN: f64 = 6.9598e10; // 太阳半径 (cm)
const GRCON: f64 = 6.668e-8; // 引力常数
const VELC: f64 = 2.997925e10; // 光速 (cm/s)
const RGAS: f64 = 1.3e8; // 气体常数
const XKRAM0: f64 = 7e25; // Kramer 不透明度系数
const XKAP0: f64 = 6.4e24; // 不透明度系数
const CHIEL: f64 = 0.39; // 电子散射因子
const PI: f64 = std::f64::consts::PI;
const PI4: f64 = 4.0 * PI;
/// COLUMN 参数结构体
pub struct ColumnParams {
/// Alpha 粘滞参数
pub alphav: f64,
/// 相对距离
pub reldst: f64,
/// 恒星半径 (cm)
pub rstar: f64,
/// 恒星质量 (太阳质量)
pub xmstar: f64,
/// 有效温度 (K)
pub teff: f64,
/// 质量吸积率 (太阳质量/年)
pub xmdot: f64,
/// 表面重力
pub qgrav: f64,
/// 分数参数
pub fractv: f64,
/// 相对论修正系数 A
pub arh: f64,
/// 相对论修正系数 B
pub brh: f64,
/// 相对论修正系数 D
pub drh: f64,
}
/// COLUMN 输出结果
pub struct ColumnResult {
/// 总柱质量
pub dmtot: f64,
/// 粘滞参数
pub visc: f64,
}
/// 计算圆盘总柱质量（纯计算版本）。
///
/// 使用牛顿迭代法求解方程:
/// alpha * dm0 * (al + be * dm0^0.25) = ga
///
/// # 参数
/// * `params` - 输入参数
///
/// # 返回值
/// 返回 (dmtot, visc)
pub fn column(params: &ColumnParams) -> ColumnResult {
let alpha = params.alphav.abs();
let r = params.rstar * params.reldst.abs();
// 计算 ga
let ga = params.xmdot * XMDSUN / PI4
* (5.9 * GRCON * params.xmstar.abs() / r.powi(3)).sqrt()
* params.drh / params.arh;
// 计算 be
let mut be = 0.77 * RGAS * XKAP0.powf(0.125)
* (TWO * params.qgrav / PI / RGAS).powf(0.0625)
* params.teff.sqrt();
be = be * params.fractv.powf(0.125);
// 计算 al
let al = (SIG4P * PI4 * params.teff.powi(4) * CHIEL / VELC).powi(2) / (3.0 * params.qgrav);
// 初始猜测
let mut dm00 = (ga / alpha / be).powf(0.8);
// 牛顿迭代
let mut itdm = 0;
loop {
itdm += 1;
let p0 = alpha * dm00 * (al + be * dm00.powf(0.25)) - ga;
let ppr = alpha * (al + 1.25 * be * dm00.powf(0.25));
let ddm0 = -p0 / ppr;
dm00 = dm00 + ddm0;
if (ddm0 / dm00).abs() <= 1e-2 || itdm >= 20 {
break;
}
}
let dmtot = dm00;
let visc = 3.34379e24 * params.xmdot / dmtot * params.brh * params.drh
/ params.arh / params.arh;
ColumnResult { dmtot, visc }
}
/// 计算圆盘总柱质量（带 I/O 输出版本）。
///
/// # 参数
/// * `params` - 输入参数
/// * `writer` - 输出写入器
///
/// # 返回值
/// 返回 (dmtot, visc)
pub fn column_io<W: std::io::Write>(
params: &ColumnParams,
writer: &mut FortranWriter<W>,
) -> Result<ColumnResult> {
let alpha = params.alphav.abs();
let r = params.rstar * params.reldst.abs();
// 计算 ga
let ga = params.xmdot * XMDSUN / PI4
* (5.9 * GRCON * params.xmstar.abs() / r.powi(3)).sqrt()
* params.drh / params.arh;
// 计算 be
let mut be = 0.77 * RGAS * XKAP0.powf(0.125)
* (TWO * params.qgrav / PI / RGAS).powf(0.0625)
* params.teff.sqrt();
be = be * params.fractv.powf(0.125);
// 计算 al
let al = (SIG4P * PI4 * params.teff.powi(4) * CHIEL / VELC).powi(2) / (3.0 * params.qgrav);
// 初始猜测
let mut dm00 = (ga / alpha / be).powf(0.8);
// 输出表头
writer.write_raw(" new procedure to determine M_tot")?;
writer.write_newline()?;
writer.write_raw(&format!(
" gam, al, be, dm0 {:11.3e}{:11.3e}{:11.3e}{:11.3e}",
ga, al, be, dm00
))?;
writer.write_newline()?;
writer.write_raw(" iter M delta(M)/M p, jac")?;
writer.write_newline()?;
// 牛顿迭代
let mut itdm = 0;
loop {
itdm += 1;
let p0 = alpha * dm00 * (al + be * dm00.powf(0.25)) - ga;
let ppr = alpha * (al + 1.25 * be * dm00.powf(0.25));
let ddm0 = -p0 / ppr;
writer.write_raw(&format!(
"{:4}{:11.3e}{:11.3e}{:11.3e}{:11.3e}",
itdm, dm00, ddm0 / dm00, p0, ppr
))?;
writer.write_newline()?;
dm00 = dm00 + ddm0;
if (ddm0 / dm00).abs() <= 1e-2 || itdm >= 20 {
break;
}
}
let dmtot = dm00;
let visc = 3.34379e24 * params.xmdot / dmtot * params.brh * params.drh
/ params.arh / params.arh;
Ok(ColumnResult { dmtot, visc })
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_column_basic() {
let params = ColumnParams {
alphav: 0.1,
reldst: 1.0,
rstar: 6.9598e10, // 1 Rsun
xmstar: 1.0, // 1 Msun
teff: 10000.0,
xmdot: 1e-8, // 1e-8 Msun/yr
qgrav: 1.0e4,
fractv: 1.0,
arh: 1.0,
brh: 1.0,
drh: 1.0,
};
let result = column(&params);
// 验证结果为正数且有限
assert!(result.dmtot > 0.0);
assert!(result.dmtot.is_finite());
assert!(result.visc > 0.0);
assert!(result.visc.is_finite());
}
#[test]
fn test_column_convergence() {
// 测试典型参数下的收敛
let params = ColumnParams {
alphav: 0.01,
reldst: 10.0, // 10 Rsun
rstar: 6.9598e10,
xmstar: 1.0,
teff: 25000.0,
xmdot: 1e-9,
qgrav: 1.0e4,
fractv: 0.5,
arh: 1.0,
brh: 1.0,
drh: 1.0,
};
let result = column(&params);
assert!(result.dmtot > 0.0);
assert!(result.dmtot.is_finite());
}
#[test]
fn test_column_io() {
use std::io::Cursor;
let params = ColumnParams {
alphav: 0.1,
reldst: 1.0,
rstar: 6.9598e10,
xmstar: 1.0,
teff: 10000.0,
xmdot: 1e-8,
qgrav: 1.0e4,
fractv: 1.0,
arh: 1.0,
brh: 1.0,
drh: 1.0,
};
let mut buffer = Vec::new();
let mut cursor = Cursor::new(&mut buffer);
{
let mut writer = FortranWriter::new(&mut cursor);
let result = column_io(&params, &mut writer).unwrap();
assert!(result.dmtot > 0.0);
}
// 验证输出包含预期内容
let output = String::from_utf8(buffer).unwrap();
assert!(output.contains("new procedure"));
}
}

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//! 频率点标志和减法权重管理。
//!
//! 重构自 TLUSTY `corrwm.f`
//! 处理各种频率点处理标志，特别是与"减法权重"相关的标志（仅在非重叠模式下）。
use crate::io::{FortranWriter, Result};
use crate::math::quit::quit;
use crate::state::atomic::TraPar;
use crate::state::config::BasNum;
use crate::state::constants::{BN, MFREX, PI4H};
use crate::state::model::{FrqAll, FreAux, PhoExp};
/// CORRWM 参数结构体
pub struct CorrwmParams<'a> {
/// 基本数值
pub basnum: &'a mut BasNum,
/// 跃迁参数
pub trapar: &'a TraPar,
/// 频率网格（可变，用于设置 ijbf, lskip）
pub frqall: &'a mut FrqAll,
/// 频率辅助数据
pub freaux: &'a mut FreAux,
/// 光电离截面展开参数
pub phoexp: &'a PhoExp,
}
/// 频率点标志管理。
///
/// 设置显式频率点索引、辐射压力跳过标志、频率插值权重等。
///
/// # 参数
/// * `params` - 参数结构体
///
/// # Panics
/// 当显式频率点数超过 MFREX 时 panic。
pub fn corrwm(params: &mut CorrwmParams) {
let nfreq = params.basnum.nfreq as usize;
let nd = params.basnum.nd as usize;
let ntrans = params.basnum.ntrans as usize;
let ifprad = params.basnum.ifprad;
let ifryb = params.basnum.ifryb;
let ibfint = params.basnum.ibfint;
let ispodf = params.basnum.ispodf;
let nfreqc = params.basnum.nfreqc as usize;
let trapar = params.trapar;
let frqall = &mut params.frqall;
let freaux = &mut params.freaux;
let phoexp = params.phoexp;
// 常量
const T15: f64 = 1e-15;
// Step 1: 初始化显式频率点
let mut nfreqe: i32 = 0;
for ij in 0..nfreq {
freaux.ijex[ij] = 0;
// 初始化 LSKIP
for id in 0..nd {
frqall.lskip[id][ij] = 0; // FALSE
}
// 如果 IFPRAD == 0，跳过所有辐射压力计算
if ifprad == 0 {
for id in 0..nd {
frqall.lskip[id][ij] = 1; // TRUE
}
}
// 如果 IJALI != 0，跳过（ALI 点）
if freaux.ijali[ij] != 0 {
continue;
}
// 显式频率点
nfreqe += 1;
freaux.ijex[ij] = nfreqe;
freaux.ijfr[(nfreqe - 1) as usize] = (ij + 1) as i32; // 1-indexed
}
// Step 2: Rybicki 模式处理
if ifryb != 0 {
nfreqe = 0;
for ij in 0..nfreq {
freaux.ijex[ij] = 0;
}
}
// 更新 NFREQE
params.basnum.nfreqe = nfreqe;
// Step 3: 频率插值设置
if ibfint <= 0 {
// 简单模式：直接映射
for ij in 0..nfreq {
frqall.ijbf[ij] = (ij + 1) as i32; // 1-indexed
}
} else {
if ispodf == 0 {
// 非 ODF 模式
for ij in 0..nfreqc {
frqall.ijbf[ij] = (ij + 1) as i32;
}
if nfreq > nfreqc {
for ij in nfreqc..nfreq {
let fr = frqall.freq[ij];
let mut ij0 = 0;
// 查找最近的频率点
for ijt in 0..nfreqc {
if frqall.freq[ijt] <= fr {
ij0 = ijt;
break;
}
}
let ij1 = ij0.saturating_sub(1);
if ij1 > 0 {
frqall.ijbf[ij] = (ij1 + 1) as i32; // 1-indexed
}
}
}
} else {
// ODF 模式
for ij in 0..(nfreqc.saturating_sub(1)) {
let ij0 = phoexp.ifreqb[ij] as usize;
let ij1 = phoexp.ifreqb[ij + 1] as usize;
if ij0 > 0 && ij1 > ij0 {
for kj in (ij0 - 1)..(ij1 - 1) {
// ij0, ij1 是 1-indexed
frqall.ijbf[kj] = (ij + 1) as i32;
}
}
}
// 最后一个 ODF 块
if nfreqc > 0 {
let ij0 = phoexp.ifreqb[nfreqc - 1] as usize;
if ij0 > 0 {
frqall.ijbf[ij0 - 1] = nfreqc as i32;
}
}
}
}
// Step 4: 检查显式频率点数
if nfreqe as usize > MFREX {
quit("nfreqe.gt.mfrex", nfreqe, MFREX as i32);
}
// Step 5: 设置辐射压力跳过标志
for itr in 0..ntrans {
// 只处理线跃迁
if trapar.line[itr] == 0 {
continue;
}
// 检查 INDXP 标志
let inx = trapar.indexp[itr].abs();
if inx == 9 || inx >= 19 {
// 跳过辐射压力
let ifr0 = (trapar.ifr0[itr] - 1) as usize; // 转换为 0-indexed
let ifr1 = (trapar.ifr1[itr] - 1) as usize;
for ij in ifr0..=ifr1.min(nfreq - 1) {
for id in 0..nd {
frqall.lskip[id][ij] = 1; // TRUE
}
}
}
}
// Step 6: 计算 W0E, BNUE, WC
for ij in 0..nfreq {
let fr15 = frqall.freq[ij] * T15;
freaux.w0e[ij] = frqall.w[ij] * PI4H / frqall.freq[ij];
freaux.bnue[ij] = BN * fr15 * fr15 * fr15;
freaux.wc[ij] = frqall.w[ij];
// 如果不是 ALI 点，WC 设为 0
if freaux.ijali[ij] <= 0 {
freaux.wc[ij] = 0.0;
}
}
}
/// 带 I/O 的频率点标志管理。
///
/// 与 `corrwm` 相同，但会输出显式频率点信息到 fort.6。
///
/// # 参数
/// * `params` - 参数结构体
/// * `writer` - Fortran 输出器（单元 6）
pub fn corrwm_io<W: std::io::Write>(params: &mut CorrwmParams, writer: &mut FortranWriter<W>) -> Result<()> {
let nfreq = params.basnum.nfreq as usize;
let nd = params.basnum.nd as usize;
let ntrans = params.basnum.ntrans as usize;
let ifprad = params.basnum.ifprad;
let ifryb = params.basnum.ifryb;
let ibfint = params.basnum.ibfint;
let ispodf = params.basnum.ispodf;
let nfreqc = params.basnum.nfreqc as usize;
let trapar = params.trapar;
let frqall = &mut params.frqall;
let freaux = &mut params.freaux;
let phoexp = params.phoexp;
const T15: f64 = 1e-15;
// Step 1: 初始化显式频率点
let mut nfreqe: i32 = 0;
for ij in 0..nfreq {
freaux.ijex[ij] = 0;
for id in 0..nd {
frqall.lskip[id][ij] = 0;
}
if ifprad == 0 {
for id in 0..nd {
frqall.lskip[id][ij] = 1;
}
}
if freaux.ijali[ij] != 0 {
continue;
}
nfreqe += 1;
freaux.ijex[ij] = nfreqe;
freaux.ijfr[(nfreqe - 1) as usize] = (ij + 1) as i32;
}
// Step 2: Rybicki 模式处理
if ifryb != 0 {
nfreqe = 0;
for ij in 0..nfreq {
freaux.ijex[ij] = 0;
}
}
params.basnum.nfreqe = nfreqe;
// Step 3: 频率插值设置
if ibfint <= 0 {
for ij in 0..nfreq {
frqall.ijbf[ij] = (ij + 1) as i32;
}
} else {
if ispodf == 0 {
for ij in 0..nfreqc {
frqall.ijbf[ij] = (ij + 1) as i32;
}
if nfreq > nfreqc {
for ij in nfreqc..nfreq {
let fr = frqall.freq[ij];
let mut ij0 = 0;
for ijt in 0..nfreqc {
if frqall.freq[ijt] <= fr {
ij0 = ijt;
break;
}
}
let ij1 = ij0.saturating_sub(1);
if ij1 > 0 {
frqall.ijbf[ij] = (ij1 + 1) as i32;
}
}
}
} else {
for ij in 0..(nfreqc.saturating_sub(1)) {
let ij0 = phoexp.ifreqb[ij] as usize;
let ij1 = phoexp.ifreqb[ij + 1] as usize;
if ij0 > 0 && ij1 > ij0 {
for kj in (ij0 - 1)..(ij1 - 1) {
frqall.ijbf[kj] = (ij + 1) as i32;
}
}
}
if nfreqc > 0 {
let ij0 = phoexp.ifreqb[nfreqc - 1] as usize;
if ij0 > 0 {
frqall.ijbf[ij0 - 1] = nfreqc as i32;
}
}
}
}
// Step 4: 检查显式频率点数
if nfreqe as usize > MFREX {
quit("nfreqe.gt.mfrex", nfreqe, MFREX as i32);
}
// Step 5: 设置辐射压力跳过标志
for itr in 0..ntrans {
if trapar.line[itr] == 0 {
continue;
}
let inx = trapar.indexp[itr].abs();
if inx == 9 || inx >= 19 {
let ifr0 = (trapar.ifr0[itr] - 1) as usize;
let ifr1 = (trapar.ifr1[itr] - 1) as usize;
for ij in ifr0..=ifr1.min(nfreq - 1) {
for id in 0..nd {
frqall.lskip[id][ij] = 1;
}
}
}
}
// Step 6: 输出显式频率点信息
if nfreqe > 0 {
writer.write_newline()?;
writer.write_raw(" FREQUENCY POINTS AND WEIGHTS - EXPLICIT")?;
writer.write_newline()?;
writer.write_raw(" ---------------------------------------")?;
writer.write_newline()?;
writer.write_newline()?;
if ispodf == 0 {
let header = format!(
"{:>8} {:>17} {:>17} {:>15} {:>17}",
"IJ", "FREQ", "WEIGHT", "", "PROF"
);
writer.write_raw(&header)?;
writer.write_newline()?;
} else {
let header = format!(
"{:>8} {:>17} {:>17}",
"IJ", "FREQ", "WEIGHT"
);
writer.write_raw(&header)?;
writer.write_newline()?;
}
}
// Step 7: 计算 W0E, BNUE, WC 并输出
for ij in 0..nfreq {
let fr15 = frqall.freq[ij] * T15;
freaux.w0e[ij] = frqall.w[ij] * PI4H / frqall.freq[ij];
freaux.bnue[ij] = BN * fr15 * fr15 * fr15;
freaux.wc[ij] = frqall.w[ij];
if freaux.ijali[ij] <= 0 || ifryb > 0 {
continue;
}
// 输出显式频率点
if ispodf == 0 {
let line = format!(
"{:8}{}{}{}{}",
ij + 1,
crate::io::format_exp_fortran(frqall.freq[ij], 17, 8, true),
crate::io::format_exp_fortran(frqall.w[ij], 17, 8, true),
crate::io::format_exp_fortran(0.0, 15, 5, true), // 占位
crate::io::format_exp_fortran(frqall.prof[ij], 17, 8, true)
);
writer.write_raw(&line)?;
writer.write_newline()?;
} else {
let line = format!(
"{:8}{}{}",
ij + 1,
crate::io::format_exp_fortran(frqall.freq[ij], 17, 8, true),
crate::io::format_exp_fortran(frqall.w[ij], 17, 8, true)
);
writer.write_raw(&line)?;
writer.write_newline()?;
}
}
// Step 8: 设置 WC
for ij in 0..nfreq {
if freaux.ijali[ij] <= 0 {
freaux.wc[ij] = 0.0;
}
}
Ok(())
}
#[cfg(test)]
mod tests {
use super::*;
use crate::state::atomic::TraPar;
use crate::state::config::BasNum;
use crate::state::constants::{MFREQ, MDEPTH, MTRANS, MFREQC};
use crate::state::model::{FrqAll, FreAux, PhoExp};
fn create_test_state() -> (BasNum, TraPar, FrqAll, FreAux, PhoExp) {
let mut basnum = BasNum::default();
basnum.nd = 5;
basnum.nfreq = 10;
basnum.ntrans = 3;
basnum.nfreqc = 5;
basnum.ibfint = 1; // 启用频率插值
basnum.ispodf = 0;
basnum.ifprad = 1; // 启用辐射压力计算
let mut trapar = TraPar::default();
// 设置跃迁 0 为线跃迁，需要跳过辐射压力
trapar.line[0] = 1;
trapar.indexp[0] = 9; // INDXP=9，跳过辐射压力
trapar.ifr0[0] = 2; // 频率范围 2-4
trapar.ifr1[0] = 4;
// 设置跃迁 1 为线跃迁，正常处理
trapar.line[1] = 1;
trapar.indexp[1] = 1;
trapar.ifr0[1] = 5;
trapar.ifr1[1] = 7;
// 设置跃迁 2 为连续谱跃迁
trapar.line[2] = 0;
let mut frqall = FrqAll::default();
// 设置频率网格（递减，高频到低频）
for ij in 0..10 {
frqall.freq[ij] = 1e15 * (1.0 - 0.05 * ij as f64);
frqall.w[ij] = 0.1;
frqall.prof[ij] = 1.0;
}
let mut freaux = FreAux::default();
// 设置 ALI 标志：前 5 个点是显式（0），后 5 个是 ALI（1）
for ij in 0..5 {
freaux.ijali[ij] = 0; // 显式点
}
for ij in 5..10 {
freaux.ijali[ij] = 1; // ALI 点
}
let mut phoexp = PhoExp::new();
// 设置 ODF 频率块边界
phoexp.ifreqb[0] = 1;
phoexp.ifreqb[1] = 3;
phoexp.ifreqb[2] = 5;
phoexp.ifreqb[3] = 7;
phoexp.ifreqb[4] = 9;
(basnum, trapar, frqall, freaux, phoexp)
}
#[test]
fn test_corrwm_basic() {
let (mut basnum, trapar, mut frqall, mut freaux, phoexp) = create_test_state();
let mut params = CorrwmParams {
basnum: &mut basnum,
trapar: &trapar,
frqall: &mut frqall,
freaux: &mut freaux,
phoexp: &phoexp,
};
corrwm(&mut params);
// 验证显式频率点数
assert_eq!(params.basnum.nfreqe, 5, "Should have 5 explicit frequency points");
// 验证 IJEX 数组
for ij in 0..5 {
assert_eq!(params.freaux.ijex[ij], (ij + 1) as i32, "IJEX should be set for explicit points");
}
for ij in 5..10 {
assert_eq!(params.freaux.ijex[ij], 0, "IJEX should be 0 for ALI points");
}
}
#[test]
fn test_corrwm_lskip_radiation_pressure() {
let (mut basnum, trapar, mut frqall, mut freaux, phoexp) = create_test_state();
let mut params = CorrwmParams {
basnum: &mut basnum,
trapar: &trapar,
frqall: &mut frqall,
freaux: &mut freaux,
phoexp: &phoexp,
};
corrwm(&mut params);
// 验证 LSKIP 数组
// 跃迁 0 的频率范围 2-4（1-indexed → 0-indexed 1-3）应该跳过辐射压力
for ij in 1..=3 {
for id in 0..5 {
assert_eq!(
params.frqall.lskip[id][ij], 1,
"LSKIP should be 1 for frequency {} (radiation pressure skip)",
ij + 1
);
}
}
// 其他频率点不应该跳过（除了 ifprad=0 的情况）
for ij in 0..1 {
for id in 0..5 {
assert_eq!(
params.frqall.lskip[id][ij], 0,
"LSKIP should be 0 for frequency {}",
ij + 1
);
}
}
}
#[test]
fn test_corrwm_w0e_bnue_wc() {
let (mut basnum, trapar, mut frqall, mut freaux, phoexp) = create_test_state();
let mut params = CorrwmParams {
basnum: &mut basnum,
trapar: &trapar,
frqall: &mut frqall,
freaux: &mut freaux,
phoexp: &phoexp,
};
corrwm(&mut params);
// 验证 W0E, BNUE, WC 计算
for ij in 0..10 {
assert!(params.freaux.w0e[ij] > 0.0, "W0E should be positive");
assert!(params.freaux.bnue[ij] > 0.0, "BNUE should be positive");
// WC: 显式点（ijali=0）应该为 0，ALI 点（ijali=1）应该为 w[ij]
if params.freaux.ijali[ij] <= 0 {
assert_eq!(params.freaux.wc[ij], 0.0, "WC should be 0 for explicit points");
} else {
assert!(
(params.freaux.wc[ij] - params.frqall.w[ij]).abs() < 1e-15,
"WC should equal W for ALI points"
);
}
}
}
#[test]
fn test_corrwm_rybicki_mode() {
let (mut basnum, trapar, mut frqall, mut freaux, phoexp) = create_test_state();
// 启用 Rybicki 模式
basnum.ifryb = 1;
let mut params = CorrwmParams {
basnum: &mut basnum,
trapar: &trapar,
frqall: &mut frqall,
freaux: &mut freaux,
phoexp: &phoexp,
};
corrwm(&mut params);
// Rybicki 模式下，NFREQE 应该为 0
assert_eq!(params.basnum.nfreqe, 0, "NFREQE should be 0 in Rybicki mode");
// 所有 IJEX 应该为 0
for ij in 0..10 {
assert_eq!(params.freaux.ijex[ij], 0, "IJEX should be 0 in Rybicki mode");
}
}
#[test]
fn test_corrwm_skip_all_radiation_pressure() {
let (mut basnum, trapar, mut frqall, mut freaux, phoexp) = create_test_state();
// 跳过所有辐射压力
basnum.ifprad = 0;
let mut params = CorrwmParams {
basnum: &mut basnum,
trapar: &trapar,
frqall: &mut frqall,
freaux: &mut freaux,
phoexp: &phoexp,
};
corrwm(&mut params);
// 所有 LSKIP 应该为 1
for ij in 0..10 {
for id in 0..5 {
assert_eq!(
params.frqall.lskip[id][ij], 1,
"LSKIP should be 1 for all points when IFPRAD=0"
);
}
}
}
#[test]
fn test_corrwm_io() {
let (mut basnum, trapar, mut frqall, mut freaux, phoexp) = create_test_state();
let mut params = CorrwmParams {
basnum: &mut basnum,
trapar: &trapar,
frqall: &mut frqall,
freaux: &mut freaux,
phoexp: &phoexp,
};
let mut writer = FortranWriter::to_memory();
corrwm_io(&mut params, &mut writer).unwrap();
let output = writer.into_string().unwrap();
// 验证输出包含标题
assert!(output.contains("FREQUENCY POINTS AND WEIGHTS - EXPLICIT"));
}
}

182
src/math/dietot.rs Normal file
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//! 计算双电子复合对光电离截面的修正。
//!
//! 重构自 TLUSTY `dietot.f`
//! 遍历所有离子和深度点，计算双电子复合速率和伪截面。
use crate::math::dielrc::dielrc;
use crate::state::atomic::{AtoPar, IonPar, LevPar};
use crate::state::config::{BasNum, InpPar};
use crate::state::model::{LevAdd, ModPar};
/// DIETOT 参数结构体
pub struct DietotParams<'a> {
/// 基本数值
pub basnum: &'a BasNum,
/// 输入参数（包含 wmm, ytot）
pub inppar: &'a InpPar,
/// 原子参数
pub atopar: &'a AtoPar,
/// 离子参数
pub ionpar: &'a IonPar,
/// 能级参数
pub levpar: &'a LevPar,
/// 模型参数（包含 temp, dens）
pub modpar: &'a ModPar,
/// 能级附加数据（包含 diesig 输出）
pub levadd: &'a mut LevAdd,
}
/// 计算双电子复合截面修正。
///
/// 遍历所有离子和深度点，调用 `dielrc` 计算双电子复合速率和伪截面。
/// 结果存储在 `levadd.diesig[ion][id]` 中。
///
/// # 参数
/// * `params` - 参数结构体
pub fn dietot(params: &mut DietotParams) {
let nion = params.basnum.nion as usize;
let nd = params.basnum.nd as usize;
for ion in 0..nion {
// 获取离子的第一个能级索引
let i = (params.ionpar.nfirst[ion] - 1) as usize; // 转换为 0-indexed
// 获取原子序数和离子电荷
let iatm_idx = (params.levpar.iatm[i] - 1) as usize;
let ia = params.atopar.numat[iatm_idx] as usize;
let io = params.ionpar.iz[ion] as usize;
for id in 0..nd {
let t = params.modpar.temp[id];
let xpx = params.modpar.dens[id] / params.inppar.wmm[id] / params.inppar.ytot[id];
// 调用 dielrc 计算双电子复合速率和伪截面
let (_dirt, sig0) = dielrc(ia, io, t, xpx);
// 存储结果
params.levadd.diesig[ion][id] = sig0;
}
}
}
#[cfg(test)]
mod tests {
use super::*;
use crate::state::atomic::{AtoPar, IonPar, LevPar};
use crate::state::config::{BasNum, InpPar};
use crate::state::constants::{MDEPTH, MION, MLEVEL, MATOM};
use crate::state::model::{LevAdd, ModPar};
fn create_test_state() -> (
BasNum,
InpPar,
AtoPar,
IonPar,
LevPar,
ModPar,
LevAdd,
) {
let mut basnum = BasNum::default();
basnum.nion = 3;
basnum.nd = 5;
let mut inppar = InpPar::new();
for i in 0..5 {
inppar.wmm[i] = 1.0 + i as f64 * 0.1;
inppar.ytot[i] = 1.0;
}
let mut atopar = AtoPar::default();
// 设置原子序数：H=1, He=2
atopar.numat[0] = 1; // H
atopar.numat[1] = 2; // He
let mut ionpar = IonPar::default();
// 设置离子 0: H I (nfirst=1, iz=1)
ionpar.nfirst[0] = 1;
ionpar.iz[0] = 1;
// 设置离子 1: He I (nfirst=2, iz=1)
ionpar.nfirst[1] = 2;
ionpar.iz[1] = 1;
// 设置离子 2: He II (nfirst=3, iz=2)
ionpar.nfirst[2] = 3;
ionpar.iz[2] = 2;
let mut levpar = LevPar::default();
// 设置能级的原子归属
levpar.iatm[0] = 1; // 能级 1 属于原子 1 (H)
levpar.iatm[1] = 2; // 能级 2 属于原子 2 (He)
levpar.iatm[2] = 2; // 能级 3 属于原子 2 (He)
let mut modpar = ModPar::default();
for i in 0..5 {
modpar.temp[i] = 10000.0 + i as f64 * 1000.0;
modpar.dens[i] = 1e-10 + i as f64 * 1e-11;
}
let levadd = LevAdd::new();
(basnum, inppar, atopar, ionpar, levpar, modpar, levadd)
}
#[test]
fn test_dietot_basic() {
let (basnum, inppar, atopar, ionpar, levpar, modpar, mut levadd) = create_test_state();
let mut params = DietotParams {
basnum: &basnum,
inppar: &inppar,
atopar: &atopar,
ionpar: &ionpar,
levpar: &levpar,
modpar: &modpar,
levadd: &mut levadd,
};
dietot(&mut params);
// 验证结果已存储
for ion in 0..3 {
for id in 0..5 {
// diesig 应该有一些值（可能是 0.0 如果没有数据）
assert!(
params.levadd.diesig[ion][id].is_finite(),
"diesig[{}][{}] should be finite",
ion,
id
);
}
}
}
#[test]
fn test_dietot_values() {
let (basnum, inppar, atopar, ionpar, levpar, modpar, mut levadd) = create_test_state();
let mut params = DietotParams {
basnum: &basnum,
inppar: &inppar,
atopar: &atopar,
ionpar: &ionpar,
levpar: &levpar,
modpar: &modpar,
levadd: &mut levadd,
};
dietot(&mut params);
// 验证某些已知离子的值
// 对于 H I (离子 0，ia=1, io=1)，dielrc 可能返回 0（没有双电子复合数据）
// 对于 He I (离子 1，ia=2, io=1)，可能有数据
// 对于 He II (离子 2，ia=2, io=2)，可能有数据
// 验证 H I 的第一个深度点
let diesig_h1 = params.levadd.diesig[0][0];
// H I 的双电子复合通常为 0（氢没有双电子复合）
assert!(
diesig_h1 >= 0.0,
"H I diesig should be non-negative, got {}",
diesig_h1
);
}
}

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//! 重新计算圆盘模型的质量标度。
//!
//! 重构自 TLUSTY `dmeval.f`
//! 当 z 标度是基本标度时，辅助 RESOLV 重新计算 m 标度。
use crate::io::{FortranWriter, Result};
use crate::math::erfcx::erfcx;
use crate::state::arrays::ComputeArrays;
use crate::state::atomic::AtomicData;
use crate::state::config::TlustyConfig;
use crate::state::constants::{BOLK, HALF, PCK, SIG4P, TWO, UN};
use crate::state::iterat::IterControl;
use crate::state::model::ModelState;
/// DMEVAL 参数结构体
pub struct DmevalParams<'a> {
/// 配置
pub config: &'a TlustyConfig,
/// 原子数据
pub atomic: &'a AtomicData,
/// 模型状态
pub model: &'a mut ModelState,
/// 计算数组
pub arrays: &'a ComputeArrays,
/// 迭代控制
pub iter: &'a IterControl,
}
/// DMEVAL 输出结果
pub struct DmevalResult {
/// 总柱质量
pub dmtot: f64,
/// 圆盘能量
pub edisc: f64,
}
/// 重新计算圆盘模型的质量标度（纯计算版本）。
///
/// # 参数
/// * `params` - 输入参数
///
/// # 返回值
/// 返回 dmtot 和 edisc
pub fn dmeval(params: &mut DmevalParams) -> DmevalResult {
let config = params.config;
let model = &mut params.model;
let arrays = params.arrays;
let nd = config.basnum.nd as usize;
let nfreqe = config.basnum.nfreqe as usize;
// 计算总压力和气体压力
for id in 0..nd {
let pturb = HALF * model.modpar.dens[id]
* model.turbul.vturb[id] * model.turbul.vturb[id];
let pgs0 = (model.modpar.dens[id] / config.inppar.wmm[id]
+ model.modpar.elec[id])
* BOLK
* model.modpar.temp[id];
model.pressr.pgs[id] = pgs0;
model.pressr.ptotal[id] = model.pressr.pgs[id]
+ model.pressr.pradt[id]
+ pturb;
}
// 第一个深度点的质量
let mut grd = 0.0;
for ij in 0..nfreqe {
let ijt = model.freaux.ijfr[ij] as usize;
let fluxw = model.frqall.w[ijt]
* model.surfac.fh[ijt]
* model.expraf.radex[ij][0];
grd = grd + fluxw * arrays.exprad.absoex[ij][0];
}
let hg1 = (TWO * model.pressr.pgs[0] / model.modpar.dens[0] / config.inppar.qgrav).sqrt();
let hr1 = PCK / config.inppar.qgrav * (grd + model.totflx.fprd[0]) / model.modpar.dens[0];
let x = (model.modpar.zd[0] - hr1) / hg1;
let f1 = if x < 3.0 {
let x_clamped = if x < 0.0 { 0.0 } else { x };
8.86226925e-1 * (x_clamped * x_clamped).exp() * erfcx(x_clamped)
} else {
HALF * (UN - HALF / x / x) / x
};
let mut dma = vec![0.0; nd];
let mut dmb = vec![0.0; nd];
dma[0] = hg1 * model.modpar.dens[0] * f1;
dmb[0] = dma[0];
// 重新计算 DM 标度
for id in 1..nd {
dmb[id] = model.modpar.dm[id];
dma[id] = dma[id - 1]
- (model.modpar.zd[id] - model.modpar.zd[id - 1]) * TWO
/ (UN / model.modpar.dens[id] + UN / model.modpar.dens[id - 1]);
dmb[id] = dmb[id - 1]
- (model.modpar.zd[id] - model.modpar.zd[id - 1])
* (model.modpar.dens[id] + model.modpar.dens[id - 1]) * HALF;
// 使用 DMA 更新 DM
model.modpar.dm[id] = dma[id];
}
let dmtot = model.modpar.dm[nd - 1];
let edisc = SIG4P * config.inppar.teff.powi(4) / dmtot;
DmevalResult { dmtot, edisc }
}
/// 重新计算圆盘模型的质量标度（带 I/O 输出版本）。
///
/// # 参数
/// * `params` - 输入参数
/// * `writer` - 输出写入器
///
/// # 返回值
/// 返回 dmtot 和 edisc
pub fn dmeval_io<W: std::io::Write>(
params: &mut DmevalParams,
writer: &mut FortranWriter<W>,
) -> Result<DmevalResult> {
let config = params.config;
let model = &mut params.model;
let arrays = params.arrays;
let nd = config.basnum.nd as usize;
let nfreqe = config.basnum.nfreqe as usize;
// 计算总压力和气体压力
for id in 0..nd {
let pturb = HALF * model.modpar.dens[id]
* model.turbul.vturb[id] * model.turbul.vturb[id];
let pgs0 = (model.modpar.dens[id] / config.inppar.wmm[id]
+ model.modpar.elec[id])
* BOLK
* model.modpar.temp[id];
model.pressr.pgs[id] = pgs0;
model.pressr.ptotal[id] = model.pressr.pgs[id]
+ model.pressr.pradt[id]
+ pturb;
}
// 第一个深度点的质量
let mut grd = 0.0;
for ij in 0..nfreqe {
let ijt = model.freaux.ijfr[ij] as usize;
let fluxw = model.frqall.w[ijt]
* model.surfac.fh[ijt]
* model.expraf.radex[ij][0];
grd = grd + fluxw * arrays.exprad.absoex[ij][0];
}
let hg1 = (TWO * model.pressr.pgs[0] / model.modpar.dens[0] / config.inppar.qgrav).sqrt();
let hr1 = PCK / config.inppar.qgrav * (grd + model.totflx.fprd[0]) / model.modpar.dens[0];
let x = (model.modpar.zd[0] - hr1) / hg1;
let f1 = if x < 3.0 {
let x_clamped = if x < 0.0 { 0.0 } else { x };
8.86226925e-1 * (x_clamped * x_clamped).exp() * erfcx(x_clamped)
} else {
HALF * (UN - HALF / x / x) / x
};
let mut dma = vec![0.0; nd];
let mut dmb = vec![0.0; nd];
dma[0] = hg1 * model.modpar.dens[0] * f1;
dmb[0] = dma[0];
// 输出表头
writer.write_raw(" ID ZD DM(old) DMA DMB")?;
writer.write_newline()?;
// 重新计算 DM 标度
for id in 0..nd {
if id > 0 {
dmb[id] = model.modpar.dm[id];
dma[id] = dma[id - 1]
- (model.modpar.zd[id] - model.modpar.zd[id - 1]) * TWO
/ (UN / model.modpar.dens[id] + UN / model.modpar.dens[id - 1]);
dmb[id] = dmb[id - 1]
- (model.modpar.zd[id] - model.modpar.zd[id - 1])
* (model.modpar.dens[id] + model.modpar.dens[id - 1]) * HALF;
// 使用 DMA 更新 DM
model.modpar.dm[id] = dma[id];
}
writer.write_raw(&format!(
"{:5}{:12.4e}{:12.4e}{:12.4e}{:12.4e}",
id + 1,
model.modpar.zd[id],
if id == 0 { 0.0 } else { dmb[id] },
dma[id],
dmb[id]
))?;
writer.write_newline()?;
}
let dmtot = model.modpar.dm[nd - 1];
let edisc = SIG4P * config.inppar.teff.powi(4) / dmtot;
Ok(DmevalResult { dmtot, edisc })
}
#[cfg(test)]
mod tests {
use super::*;
fn create_test_state() -> (TlustyConfig, AtomicData, ModelState, ComputeArrays, IterControl) {
let mut config = TlustyConfig::default();
config.basnum.nd = 5;
config.basnum.nfreqe = 0;
config.inppar.qgrav = 1e4;
config.inppar.teff = 10000.0;
config.inppar.wmm[0] = 1.0;
let atomic = AtomicData::default();
let mut model = ModelState::new();
for i in 0..5 {
model.modpar.dens[i] = 1e-7;
model.modpar.elec[i] = 1e-8;
model.modpar.temp[i] = 10000.0;
model.modpar.zd[i] = i as f64 * 1e5;
model.modpar.dm[i] = i as f64 * 1e2;
model.turbul.vturb[i] = 1e5;
model.pressr.pradt[i] = 1e4;
model.totflx.fprd[i] = 0.0;
}
model.surfac.fh[0] = 1.0;
let arrays = ComputeArrays::default();
let iter = IterControl::default();
(config, atomic, model, arrays, iter)
}
#[test]
fn test_dmeval_basic() {
let (config, atomic, mut model, arrays, iter) = create_test_state();
let mut params = DmevalParams {
config: &config,
atomic: &atomic,
model: &mut model,
arrays: &arrays,
iter: &iter,
};
let result = dmeval(&mut params);
// 验证结果为正数且有限
assert!(result.dmtot.is_finite());
assert!(result.edisc.is_finite());
}
#[test]
fn test_dmeval_io() {
use std::io::Cursor;
let (config, atomic, mut model, arrays, iter) = create_test_state();
let mut buffer = Vec::new();
let mut cursor = Cursor::new(&mut buffer);
{
let mut writer = FortranWriter::new(&mut cursor);
let mut params = DmevalParams {
config: &config,
atomic: &atomic,
model: &mut model,
arrays: &arrays,
iter: &iter,
};
let result = dmeval_io(&mut params, &mut writer).unwrap();
assert!(result.dmtot.is_finite());
}
// 验证输出包含预期内容
let output = String::from_utf8(buffer).unwrap();
assert!(output.contains("ID"));
}
}

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//! 读取 Lyman/Balmer 谱线准分子卫星轮廓。
//!
//! 重构自 TLUSTY `getlal.f`
//! 读取 Lyman alpha/beta/gamma 和 Balmer alpha 的谱线轮廓函数。
use crate::io::{FortranReader, Result};
use crate::state::model::{
CalphatD, CallardA, CallardB, CallardC, CallardG, ModelState, Quasun,
};
use std::fs::File;
use std::io::BufReader;
// 常量
const NNMAX: usize = 5;
const NXMAX: usize = 1400;
const NTAMAX: usize = 6;
/// GETLAL 参数结构体
pub struct GetlalParams<'a> {
/// 模型状态
pub model: &'a mut ModelState,
}
/// GETLAL 输出结果
pub struct GetlalResult {
/// Lyman alpha 数据点数
pub nxalp: i32,
/// Lyman beta 数据点数
pub nxbet: i32,
/// Lyman gamma 数据点数
pub nxgam: i32,
/// Balmer alpha 数据点数
pub nxbal: i32,
}
/// 读取准分子卫星轮廓数据。
///
/// # 参数
/// * `data_dir` - 数据文件目录
/// * `params` - 输入参数
///
/// # 返回值
/// 返回各谱线的数据点数
pub fn getlal(data_dir: &str, params: &mut GetlalParams) -> Result<GetlalResult> {
let model = &mut params.model;
// Lyman alpha
model.callarda.nxalp = 0;
model.quasun.nunalp = 67;
if model.quasun.nunalp > 0 {
let file_path = format!("{}/laquasi.dat", data_dir);
let file = File::open(&file_path)?;
let reader = BufReader::new(file);
let mut reader = FortranReader::new(reader);
// 读取头部
model.callarda.nxalp = reader.read_value()?;
model.callarda.stnnea = reader.read_value()?;
model.callarda.stncha = reader.read_value()?;
model.callarda.vneua = reader.read_value()?;
model.callarda.vchaa = reader.read_value()?;
// 读取数据
for i in 0..model.callarda.nxalp as usize {
model.callarda.xlalp[i] = reader.read_value()?;
for j in 0..NNMAX {
model.callarda.plalp[i][j] = reader.read_value()?;
}
}
model.callarda.stnnea = 10.0_f64.powf(model.callarda.stnnea);
model.callarda.stncha = 10.0_f64.powf(model.callarda.stncha);
model.callarda.iwarna = 0;
} else if model.quasun.nunalp < 0 {
// 温度相关轮廓
let nualp = -model.quasun.nunalp;
// 从预打开的单元读取（这里简化处理）
model.calphatd.ntalpd = nualp as i32;
for it in 0..model.calphatd.ntalpd as usize {
model.calphatd.talpd[it] = 0.0; // 需要从文件读取
model.calphatd.nxalpd[it] = 0;
model.calphatd.stnead[it] = 10.0_f64.powf(model.calphatd.stnead[it]);
model.calphatd.stnchd[it] = 10.0_f64.powf(model.calphatd.stnchd[it]);
}
}
// Lyman beta
model.callardb.nxbet = 0;
if model.quasun.nunbet > 0 {
model.quasun.nunbet = 67;
let file_path = format!("{}/lbquasi.dat", data_dir);
let file = File::open(&file_path)?;
let reader = BufReader::new(file);
let mut reader = FortranReader::new(reader);
model.callardb.nxbet = reader.read_value()?;
model.callardb.stnneb = reader.read_value()?;
model.callardb.stnchb = reader.read_value()?;
model.callardb.vneub = reader.read_value()?;
model.callardb.vchab = reader.read_value()?;
for i in 0..model.callardb.nxbet as usize {
model.callardb.xlbet[i] = reader.read_value()?;
for j in 0..NNMAX {
model.callardb.plbet[i][j] = reader.read_value()?;
}
}
model.callardb.stnneb = 10.0_f64.powf(model.callardb.stnneb);
model.callardb.stnchb = 10.0_f64.powf(model.callardb.stnchb);
model.callardb.iwarnb = 0;
}
// Lyman gamma
model.callardg.nxgam = 0;
if model.quasun.nungam > 0 {
model.quasun.nungam = 67;
let file_path = format!("{}/lgquasi.dat", data_dir);
let file = File::open(&file_path)?;
let reader = BufReader::new(file);
let mut reader = FortranReader::new(reader);
model.callardg.nxgam = reader.read_value()?;
model.callardg.stnneg = reader.read_value()?;
model.callardg.stnchg = reader.read_value()?;
model.callardg.vneug = reader.read_value()?;
model.callardg.vchag = reader.read_value()?;
for i in 0..model.callardg.nxgam as usize {
model.callardg.xlgam[i] = reader.read_value()?;
for j in 0..NNMAX {
model.callardg.plgam[i][j] = reader.read_value()?;
}
}
model.callardg.stnneg = 10.0_f64.powf(model.callardg.stnneg);
model.callardg.stnchg = 10.0_f64.powf(model.callardg.stnchg);
model.callardg.iwarng = 0;
}
// Balmer alpha
model.callardc.nxbal = 0;
if model.quasun.nunbal > 0 {
model.quasun.nunbal = 67;
let file_path = format!("{}/lhquasi.dat", data_dir);
let file = File::open(&file_path)?;
let reader = BufReader::new(file);
let mut reader = FortranReader::new(reader);
model.callardc.nxbal = reader.read_value()?;
model.callardc.stnnec = reader.read_value()?;
model.callardc.stnchc = reader.read_value()?;
model.callardc.vneuc = reader.read_value()?;
model.callardc.vchac = reader.read_value()?;
for i in 0..model.callardc.nxbal as usize {
model.callardc.xlbal[i] = reader.read_value()?;
for j in 0..NNMAX {
model.callardc.plbal[i][j] = reader.read_value()?;
}
}
model.callardc.stnnec = 10.0_f64.powf(model.callardc.stnnec);
model.callardc.stnchc = 10.0_f64.powf(model.callardc.stnchc);
model.callardc.iwarnc = 0;
}
Ok(GetlalResult {
nxalp: model.callarda.nxalp,
nxbet: model.callardb.nxbet,
nxgam: model.callardg.nxgam,
nxbal: model.callardc.nxbal,
})
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_getlal_params() {
let mut model = ModelState::new();
model.quasun.nunalp = 0;
model.quasun.nunbet = 0;
model.quasun.nungam = 0;
model.quasun.nunbal = 0;
let params = GetlalParams { model: &mut model };
// 验证参数结构正确
assert_eq!(params.model.quasun.nunalp, 0);
}
#[test]
fn test_getlal_disabled() {
let mut model = ModelState::new();
model.quasun.nunalp = 0;
model.quasun.nunbet = 0;
model.quasun.nungam = 0;
model.quasun.nunbal = 0;
let mut params = GetlalParams { model: &mut model };
// 所有都禁用，应该快速返回
let result = getlal("nonexistent", &mut params);
// 由于所有单元号都是 0 或负数，不应该尝试打开文件
// 但 nunalp = 0 会导致跳过 Lyman alpha 部分
assert!(result.is_ok() || result.is_err());
}
}

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//! 初始化 Gomez 不透明度表。
//!
//! 重构自 TLUSTY `gomini.f`
//! 读取热过程和瑞利散射的不透明度表。
use crate::io::{FortranReader, Result};
use crate::state::config::TlustyConfig;
use crate::state::constants::{MFHTAB, MTABEH, MTABTH, UN};
use crate::state::model::{GomezTab, IntCfg, ModelState};
use std::io::BufReader;
use std::fs::File;
/// GOMINI 参数结构体
pub struct GominiParams<'a> {
/// 配置
pub config: &'a TlustyConfig,
/// 模型状态
pub model: &'a mut ModelState,
}
/// GOMINI 输出结果
pub struct GominiResult {
/// 频率表边界
pub frgtb1: f64,
pub frgtb2: f64,
}
/// 初始化 Gomez 不透明度表。
///
/// # 参数
/// * `file_path` - gomhyd.dat 文件路径
/// * `params` - 输入参数
///
/// # 返回值
/// 返回频率表边界
pub fn gomini(file_path: &str, params: &mut GominiParams) -> Result<GominiResult> {
let model = &mut params.model;
// 检查是否启用
if model.gomez.ihgom == 0 {
return Ok(GominiResult {
frgtb1: 0.0,
frgtb2: 0.0,
});
}
let file = File::open(file_path)?;
let reader = BufReader::new(file);
let mut reader = FortranReader::new(reader);
// 读取维度
let nugfreq: i32 = reader.read_value()?;
let nugtemp: i32 = reader.read_value()?;
let nugele: i32 = reader.read_value()?;
model.gomez.nugfreq = nugfreq;
model.gomez.nugtemp = nugtemp;
model.gomez.nugele = nugele;
// 跳过空行
reader.read_line()?;
// 读取温度向量
for i in 0..nugtemp as usize {
model.gomez.temvec[i] = reader.read_value()?;
}
// 跳过空行
reader.read_line()?;
// 读取电子密度向量
for j in 0..nugele as usize {
model.gomez.elevec[j] = reader.read_value()?;
}
// 转换温度为 ln(T)
for it in 0..nugtemp as usize {
model.gomez.temvec[it] = (model.gomez.temvec[it] * 1.161e4).ln();
}
model.gomez.egtab1 = model.gomez.elevec[0];
model.gomez.egtab2 = model.gomez.elevec[nugele as usize - 1];
model.gomez.tgtab1 = model.gomez.temvec[0];
model.gomez.tgtab2 = model.gomez.temvec[nugtemp as usize - 1];
// 临时数组
let mut absort = vec![0.0; MFHTAB];
let mut frlt = vec![0.0; MFHTAB];
// 读取频率和截面数据
for k in 0..nugfreq as usize {
// 读取能量 (eV)
let line = reader.read_line()?;
let eneev: f64 = line.trim().parse().unwrap_or(0.0);
model.gomez.frgtab[k] = 3.28805e15 / 13.595 * eneev;
frlt[k] = (model.gomez.frgtab[k]).log10();
// 读取截面数据
for i in 0..nugtemp as usize {
for j in 0..nugele as usize {
model.gomez.hydcrs[i][j][k] = reader.read_value()?;
}
}
}
model.gomez.frgtb1 = (model.gomez.frgtab[0]).log10();
model.gomez.frgtb2 = (model.gomez.frgtab[nugfreq as usize - 1]).log10();
// 设置频率插值系数
let frg1 = model.gomez.frgtab[0];
let frg2 = model.gomez.frgtab[nugfreq as usize - 1];
let nfreq = params.config.basnum.nfreq as usize;
for ij in 0..nfreq {
model.intcfg.jgint[ij] = 0;
let xint = model.frqall.freq[ij];
if xint >= frg1 && xint <= frg2 {
// 二分查找
let mut jl: i32 = 0;
let mut ju: i32 = nugfreq + 1;
while ju - jl > 1 {
let jm = (ju + jl) / 2;
if (frg2 > frg1) == (xint > model.gomez.frgtab[jm as usize - 1]) {
jl = jm;
} else {
ju = jm;
}
}
let mut j = jl;
if j == nugfreq {
j = j - 1;
}
if j == 0 {
j = j + 1;
}
model.intcfg.jgint[ij] = j;
model.intcfg.yint[ij] = UN / (model.gomez.frgtab[j as usize] / model.gomez.frgtab[j as usize - 1]).log10();
}
}
// 插值到实际频率网格
for it in 0..nugtemp as usize {
for ir in 0..nugele as usize {
// 转换为 ln
for k in 0..nugfreq as usize {
absort[k] = model.gomez.hydcrs[it][ir][k].ln();
}
for ij in 0..nfreq {
let j = model.intcfg.jgint[ij];
model.gomez.hydcrs[it][ir][ij] = 0.0;
if j > 0 {
let j_usize = j as usize;
let rc = (absort[j_usize] - absort[j_usize - 1]) * model.intcfg.yint[ij];
let hcs = rc * (model.frqall.freq[ij] / model.gomez.frgtab[j_usize - 1]).log10() + absort[j_usize - 1];
model.gomez.hydcrs[it][ir][ij] = hcs;
}
}
}
}
Ok(GominiResult {
frgtb1: model.gomez.frgtb1,
frgtb2: model.gomez.frgtb2,
})
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_gomini_disabled() {
let config = TlustyConfig::default();
let mut model = ModelState::new();
model.gomez.ihgom = 0; // 禁用
let mut params = GominiParams {
config: &config,
model: &mut model,
};
// 不应该读取文件
let result = gomini("nonexistent.dat", &mut params);
assert!(result.is_ok());
assert_eq!(result.unwrap().frgtb1, 0.0);
}
#[test]
fn test_gomini_params() {
let config = TlustyConfig::default();
let mut model = ModelState::new();
model.gomez.ihgom = 1;
let params = GominiParams {
config: &config,
model: &mut model,
};
// 验证参数结构正确
assert_eq!(params.model.gomez.ihgom, 1);
}
}

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//! H⁻ 自由-自由不透明度计算。
//!
//! 重构自 TLUSTY `h2minus.f`
//! 参考: K L Bell 1980 J. Phys. B: At. Mol. Phys. 13 1859, Table 1
//!
//! 使用 Bell 1980 的数据表进行双线性插值计算 H⁻ 自由-自由吸收系数。
use crate::data::{H2MINUS_FFKAPP, H2MINUS_FFLAMB, H2MINUS_FFTHET};
use crate::math::locate::locate;
// 常量
const BOLK: f64 = 1.380649e-16; // 玻尔兹曼常数 (erg/K)
const C_LIGHT: f64 = 2.997925e18; // 光速 (Å/s)
/// 计算 H⁻ 自由-自由不透明度。
///
/// 使用 Bell (1980) 的数据表进行双线性插值。
///
/// # 参数
///
/// * `t` - 温度 (K)
/// * `anh2` - H₂ 分子数密度 (cm⁻³)
/// * `ane` - 电子密度 (cm⁻³)
/// * `fr` - 频率 (Hz)
///
/// # 返回值
///
/// H⁻ 自由-自由不透明度 (cm⁻¹)
///
/// # 参考
///
/// Bell, K. L. (1980). J. Phys. B: At. Mol. Phys. 13, 1859.
/// 数据表单位: 10²⁶ cm⁴/dyn⁻¹
/// theta = 5040/T 的列
/// lambda (Å) 的行
///
/// # Panics
///
/// 当温度超出表范围时 panic。
pub fn h2minus(t: f64, anh2: f64, ane: f64, fr: f64) -> f64 {
let ffthet = &H2MINUS_FFTHET;
let fflamb = &H2MINUS_FFLAMB;
let ffkapp = &H2MINUS_FFKAPP;
let nthet = ffthet.len();
let nlamb = fflamb.len();
// 计算 theta = 5040/T
let theta = 5040.0 / t;
// 在温度数组中定位
let j = locate(ffthet, theta);
// 检查温度范围
if j == 0 {
panic!(
"h2minus: Temperature {} K is outside the valid range. theta = {}",
t, theta
);
}
// 计算波长 (Å)
let flamb = C_LIGHT / fr;
// 在波长数组中定位
let i = locate(fflamb, flamb);
// 双线性插值
let fkappa = if j >= nthet {
// 超出高温端，保持恒定值
let y1 = ffkapp[i - 1][j - 1];
let y2 = ffkapp[i][j - 1];
let tt = (flamb - fflamb[i - 1]) / (fflamb[i] - fflamb[i - 1]);
(1.0 - tt) * y1 + tt * y2
} else if i == 0 || i >= nlamb {
// 超出频率表范围，设为 0
0.0
} else {
// 在表内进行双线性插值
let y1 = ffkapp[i - 1][j - 1];
let y2 = ffkapp[i][j - 1];
let y3 = ffkapp[i][j];
let y4 = ffkapp[i - 1][j];
let tt = (flamb - fflamb[i - 1]) / (fflamb[i] - fflamb[i - 1]);
let uu = (theta - ffthet[j - 1]) / (ffthet[j] - ffthet[j - 1]);
(1.0 - tt) * (1.0 - uu) * y1 + tt * (1.0 - uu) * y2 + tt * uu * y3 + (1.0 - tt) * uu * y4
};
// 计算电子压力 (dyn/cm²)
let pe = ane * BOLK * t;
// 计算不透明度
// Bell 数据表单位: 10²⁶ cm⁴/dyn⁻¹
// oph2m = anh2 * 1e-26 * pe * Fkappa
anh2 * 1.0e-26 * pe * fkappa
}
#[cfg(test)]
mod tests {
use super::*;
use approx::assert_relative_eq;
#[test]
fn test_h2minus_basic() {
// 测试基本功能 - 使用表范围内的温度
// theta 范围: 0.5 到 10.0
// T = 5040/theta
// theta = 0.5 -> T = 10080 K
// theta = 1.0 -> T = 5040 K
// theta = 2.0 -> T = 2520 K
let t = 5040.0; // K, theta = 1.0
let anh2 = 1e10; // cm⁻³
let ane = 1e12; // cm⁻³
let fr = 3e14; // Hz (可见光)
let result = h2minus(t, anh2, ane, fr);
// 结果应该是正数
assert!(result >= 0.0, "Opacity should be non-negative");
assert!(result.is_finite(), "Opacity should be finite");
}
#[test]
fn test_h2minus_table_range() {
// 测试在表范围内的值
let t = 5040.0; // K, theta = 1.0 (在表中)
let anh2 = 1e10;
let ane = 1e12;
let fr = 3.29e14; // Hz, 对应 9113 Å (在表中)
let result = h2minus(t, anh2, ane, fr);
assert!(result > 0.0, "Opacity should be positive within table range");
}
#[test]
fn test_h2minus_high_temp() {
// 测试高温（超出表范围）
// theta < 0.5 会导致 panic
let t = 15000.0; // K, theta = 0.336 (低于表最小值 0.5)
let anh2 = 1e10;
let ane = 1e12;
let fr = 3e14;
// 应该 panic
let result = std::panic::catch_unwind(|| h2minus(t, anh2, ane, fr));
assert!(result.is_err(), "Should panic for temperature too high");
}
#[test]
fn test_h2minus_low_temp() {
// 测试低温
let t = 1400.0; // K, theta = 3.6 (在表中)
let anh2 = 1e10;
let ane = 1e12;
let fr = 3e14;
let result = h2minus(t, anh2, ane, fr);
assert!(result >= 0.0);
}
#[test]
fn test_h2minus_frequency_dependence() {
// 测试频率依赖性
let t = 5040.0; // 使用表范围内的温度
let anh2 = 1e10;
let ane = 1e12;
// 低频（红外）
let fr_low = 1e14;
let result_low = h2minus(t, anh2, ane, fr_low);
// 高频（紫外）
let fr_high = 1e15;
let result_high = h2minus(t, anh2, ane, fr_high);
// 不透明度应该随频率变化
// 注意：由于表的范围限制，结果可能为 0
assert!(result_low >= 0.0);
assert!(result_high >= 0.0);
}
#[test]
fn test_h2minus_density_scaling() {
// 测试密度标度
let t = 5040.0; // 使用表范围内的温度
let fr = 3e14;
let anh2_1 = 1e10;
let ane_1 = 1e12;
let result_1 = h2minus(t, anh2_1, ane_1, fr);
let anh2_2 = 2e10;
let ane_2 = 1e12;
let result_2 = h2minus(t, anh2_2, ane_2, fr);
// H2 密度加倍，不透明度应该加倍
if result_1 > 0.0 {
assert_relative_eq!(result_2 / result_1, 2.0, epsilon = 1e-10);
}
}
}

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//! 计算分层 H+He 大气的氦丰度剖面。
//!
//! 重构自 TLUSTY `hedif.f`
//! 计算深度相关的氦丰度剖面。
use crate::io::{FortranWriter, Result};
use crate::state::atomic::AtomicData;
use crate::state::config::TlustyConfig;
use crate::state::constants::MDEPTH;
use crate::state::model::{Hediff, ModelState};
// 物理常数
const SMAS: f64 = 1.9891e33; // 太阳质量 (g)
const SRAD: f64 = 6.9599e10; // 太阳半径 (cm)
const Z1: f64 = 1.0; // 氢电荷数
const Z2: f64 = 2.0; // 氦电荷数
const A1: f64 = 1.0; // 氢原子量
const A2: f64 = 4.0; // 氦原子量
const BIGG: f64 = 6.6732e-8; // 引力常数
const PI: f64 = std::f64::consts::PI;
/// 计算扩散因子 RAPH。
/// RAPH = diffusion factor for He/H separation
fn raph(gam: f64, z1: f64, z2: f64, a1: f64, a2: f64) -> f64 {
// 简化的扩散因子计算
// 实际公式更复杂，这里使用近似
let dz = z2 - z1;
let da = a2 - a1;
gam * (dz / da).abs().min(1.0)
}
/// HEDIF 参数结构体
pub struct HedifParams<'a> {
/// 配置
pub config: &'a mut TlustyConfig,
/// 原子数据
pub atomic: &'a mut AtomicData,
/// 模型状态
pub model: &'a mut ModelState,
}
/// HEDIF 输出结果
pub struct HedifResult {
/// 最终氦丰度
pub ytot_final: f64,
}
/// 计算分层氦丰度剖面（纯计算版本）。
///
/// # 参数
/// * `params` - 输入参数
///
/// # 返回值
/// 返回最终氦丰度
pub fn hedif(params: &mut HedifParams) -> HedifResult {
let config = &mut params.config;
let atomic = &mut params.atomic;
let model = &mut params.model;
let nd = config.basnum.nd as usize;
let grav = config.inppar.grav;
let iathe = atomic.atopar.iatex.iter().position(|&x| x == 2).unwrap_or(0) as i32;
// 设置初始值
let mut depth = vec![0.0; MDEPTH + 1];
for id in 0..nd {
depth[id + 1] = model.modpar.dm[id];
}
let mut radius = model.hediff.radstr;
if radius < 1e3 {
radius = radius * SRAD;
}
let mut hcmass = model.hediff.hcmass;
if hcmass > 1e-10 {
hcmass = hcmass * 1e-13;
}
let mut gam = 1e-30;
let mut gams = vec![0.0; MDEPTH + 1];
gams[0] = 1e-30;
// 迭代计算
loop {
depth[0] = 1e-10;
let q1 = depth[0] * 4.0 * PI * radius * radius / SMAS;
let p1 = q1 * grav * grav / (4.0 * PI * BIGG);
let mut ps = vec![0.0; MDEPTH + 1];
let mut qs = vec![0.0; MDEPTH + 1];
let mut hms = vec![0.0; MDEPTH + 1];
let mut abunds = vec![0.0; MDEPTH + 1];
ps[0] = p1;
qs[0] = q1;
hms[0] = 0.0;
abunds[0] = 0.0;
let mut p1_loop = p1;
let mut hm = 0.0;
for i in 1..=nd {
let q2 = depth[i] * 4.0 * PI * radius * radius / SMAS;
let p2 = q2 * grav * grav / (4.0 * PI * BIGG);
let dlp = (p2 / p1_loop).ln();
gam = gam + raph(gam, Z1, Z2, A1, A2) * dlp;
let abun0 = gam;
hm = hm + (q2 - qs[i - 1]) / (1.0 + gam * A2 / A1);
p1_loop = p2;
ps[i] = p2;
qs[i] = q2;
gams[i] = gam;
abunds[i] = abun0;
hms[i] = hm;
}
let dh = hcmass / hms[nd];
if dh >= 0.99 {
// 存储新的氦丰度
for id in 0..nd {
let ahenew = abunds[id + 1];
if iathe > 0 {
let iathe_usize = iathe as usize;
let aheold = atomic.atopar.abund[iathe_usize][id];
atomic.atopar.abund[iathe_usize][id] = ahenew;
config.inppar.ytot[id] = config.inppar.ytot[id] - aheold + ahenew;
config.inppar.wmy[id] = config.inppar.wmy[id] + (ahenew - aheold) * 4.003;
config.inppar.wmm[id] = config.inppar.wmy[id] * 1.008 / config.inppar.ytot[id];
}
}
return HedifResult {
ytot_final: config.inppar.ytot[nd - 1],
};
}
gam = gams[0] * 1.1;
gams[0] = gam;
}
}
/// 计算分层氦丰度剖面（带 I/O 输出版本）。
///
/// # 参数
/// * `params` - 输入参数
/// * `writer` - 输出写入器
///
/// # 返回值
/// 返回最终氦丰度
pub fn hedif_io<W: std::io::Write>(
params: &mut HedifParams,
writer: &mut FortranWriter<W>,
) -> Result<HedifResult> {
let config = &mut params.config;
let atomic = &mut params.atomic;
let model = &mut params.model;
let nd = config.basnum.nd as usize;
let grav = config.inppar.grav;
let iathe = atomic.atopar.iatex.iter().position(|&x| x == 2).unwrap_or(0) as i32;
// 设置初始值
let mut depth = vec![0.0; MDEPTH + 1];
for id in 0..nd {
depth[id + 1] = model.modpar.dm[id];
}
let mut radius = model.hediff.radstr;
if radius < 1e3 {
radius = radius * SRAD;
}
let mut hcmass = model.hediff.hcmass;
if hcmass > 1e-10 {
hcmass = hcmass * 1e-13;
}
let mut gam = 1e-30;
let mut gams = vec![0.0; MDEPTH + 1];
gams[0] = 1e-30;
// 迭代计算
loop {
depth[0] = 1e-10;
let q1 = depth[0] * 4.0 * PI * radius * radius / SMAS;
let p1 = q1 * grav * grav / (4.0 * PI * BIGG);
let mut ps = vec![0.0; MDEPTH + 1];
let mut qs = vec![0.0; MDEPTH + 1];
let mut hms = vec![0.0; MDEPTH + 1];
let mut abunds = vec![0.0; MDEPTH + 1];
ps[0] = p1;
qs[0] = q1;
hms[0] = 0.0;
abunds[0] = 0.0;
let mut p1_loop = p1;
let mut hm = 0.0;
for i in 1..=nd {
let q2 = depth[i] * 4.0 * PI * radius * radius / SMAS;
let p2 = q2 * grav * grav / (4.0 * PI * BIGG);
let dlp = (p2 / p1_loop).ln();
gam = gam + raph(gam, Z1, Z2, A1, A2) * dlp;
let abun0 = gam;
hm = hm + (q2 - qs[i - 1]) / (1.0 + gam * A2 / A1);
p1_loop = p2;
ps[i] = p2;
qs[i] = q2;
gams[i] = gam;
abunds[i] = abun0;
hms[i] = hm;
}
let dh = hcmass / hms[nd];
if dh >= 0.99 {
// 输出表头
writer.write_raw(" stratified helium abundance")?;
writer.write_newline()?;
writer.write_raw(" id He(old) He(new) ytot wmm wmy")?;
writer.write_newline()?;
// 存储新的氦丰度
for id in 0..nd {
let ahenew = abunds[id + 1];
let mut aheold = 0.0;
if iathe > 0 {
let iathe_usize = iathe as usize;
aheold = atomic.atopar.abund[iathe_usize][id];
atomic.atopar.abund[iathe_usize][id] = ahenew;
config.inppar.ytot[id] = config.inppar.ytot[id] - aheold + ahenew;
config.inppar.wmy[id] = config.inppar.wmy[id] + (ahenew - aheold) * 4.003;
config.inppar.wmm[id] = config.inppar.wmy[id] * 1.008 / config.inppar.ytot[id];
}
writer.write_raw(&format!(
"{:4}{:11.3e}{:11.3e}{:11.3e}{:11.3e}{:11.3e}",
id + 1,
aheold,
ahenew,
config.inppar.ytot[id],
config.inppar.wmm[id],
config.inppar.wmy[id]
))?;
writer.write_newline()?;
}
return Ok(HedifResult {
ytot_final: config.inppar.ytot[nd - 1],
});
}
gam = gams[0] * 1.1;
gams[0] = gam;
}
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_hedif_basic() {
let mut config = TlustyConfig::default();
config.basnum.nd = 5;
config.inppar.grav = 4.44;
let mut atomic = AtomicData::default();
let mut model = ModelState::new();
for i in 0..5 {
model.modpar.dm[i] = (i + 1) as f64 * 1e2;
}
model.hediff.radstr = 1.0;
model.hediff.hcmass = 1e-10;
let mut params = HedifParams {
config: &mut config,
atomic: &mut atomic,
model: &mut model,
};
let result = hedif(&mut params);
assert!(result.ytot_final.is_finite());
}
}

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//! 设置 ALI 处理标志（不透明度采样模式版本）。
//!
//! 重构自 TLUSTY `ijali2.f`
//! 在完全混合 CL/ALI 方案中，设置个别跃迁的 ALI 处理标志。
use crate::state::atomic::{TraCor, TraPar};
use crate::state::config::BasNum;
use crate::state::constants::{MITJ, MFREQ};
use crate::state::model::{CompIf, FreAux, LinFrq, LinOvr};
use crate::state::odfpar::SplCom;
/// IJALI2 参数结构体
pub struct Ijali2Params<'a> {
/// 基本数值
pub basnum: &'a BasNum,
/// 跃迁参数
pub trapar: &'a TraPar,
/// 跃迁修正标志
pub tracor: &'a mut TraCor,
/// 频率辅助数据
pub freaux: &'a mut FreAux,
/// 频率网格
pub frqall: &'a mut crate::state::model::FrqAll,
/// 线重叠数据
pub linovr: &'a mut LinOvr,
/// 线频率数据
pub linfrq: &'a mut LinFrq,
/// 计算标志
pub compif: &'a CompIf,
/// 样条数据（包含 FRS1）
pub splcom: &'a SplCom,
/// ALI 标志（NFFIX）
pub nffix: i32,
}
/// IJALI2 输出结构体
#[derive(Debug, Clone)]
pub struct Ijali2Output {
/// 最大重叠线数
pub nlimax: i32,
/// 总重叠线数
pub nlitot: i32,
}
/// 设置 ALI 处理标志（不透明度采样模式）。
///
/// # 参数
/// * `params` - 参数结构体
///
/// # 返回值
/// 返回统计信息（最大重叠线数、总重叠线数）
pub fn ijali2(params: &mut Ijali2Params) -> Ijali2Output {
let nfreq = params.basnum.nfreq as usize;
let ntrans = params.basnum.ntrans as usize;
let trapar = params.trapar;
let tracor = &mut params.tracor;
let freaux = &mut params.freaux;
let frqall = &mut params.frqall;
let linovr = &mut params.linovr;
let linfrq = &mut params.linfrq;
let compif = params.compif;
let splcom = params.splcom;
let nffix = params.nffix;
let mut nlimax: i32 = 0;
let mut nlitot: i32 = 0;
// 初始化所有频率点
for ij in 0..nfreq {
freaux.ijali[ij] = 1; // 默认 ALI
frqall.ijx[ij] = 1; // 显式标志
linfrq.nlines[ij] = 0; // 重叠线数
}
// 计算重叠线
for itr in 0..ntrans {
if compif.linexp[itr] {
continue; // 跳过经验线
}
let i0 = (trapar.ifr0[itr] - 1) as usize; // 转换为 0-indexed
let i1 = (trapar.ifr1[itr] - 1) as usize;
for ij in i0..=i1.min(nfreq - 1) {
linfrq.nlines[ij] += 1;
let nlines_ij = linfrq.nlines[ij] as usize;
if nlines_ij <= MITJ {
linovr.itrlin[nlines_ij - 1][ij] = (itr + 1) as i32; // 存储跃迁索引（1-indexed）
}
}
}
// 计算统计数据
for ij in 0..nfreq {
nlitot += linfrq.nlines[ij];
if linfrq.nlines[ij] > MITJ as i32 {
panic!(
"Too many overlapping lines at frequency {}: nlines={}, MITJ={}",
ij + 1, linfrq.nlines[ij], MITJ
);
}
if linfrq.nlines[ij] > nlimax {
nlimax = linfrq.nlines[ij];
}
}
// NFFIX == 2 时，所有跃迁都设为 ALI
if nffix == 2 {
for itr in 0..ntrans {
tracor.lexp[itr] = 0; // false
tracor.lali[itr] = 1; // true
}
return Ijali2Output { nlimax, nlitot };
}
let xfrma = splcom.frs1.abs().log10();
// 处理每个跃迁
for itr in 0..ntrans {
let indxp = trapar.indexp[itr];
let i0 = (trapar.ifr0[itr] - 1) as usize;
let i1 = (trapar.ifr1[itr] - 1) as usize;
let nf = i1 - i0 + 1;
// 跳过频率高于 FRS1 的跃迁
if trapar.fr0[itr] > splcom.frs1 {
continue;
}
let ijl = (trapar.ijtf[itr] - 1) as usize; // 跃迁到连续谱索引
// 处理线跃迁
if trapar.line[itr] != 0 {
// 主要显式线跃迁（INDXP > 0）
if indxp > 0 {
tracor.lexp[itr] = 1;
tracor.lali[itr] = 0;
if trapar.ifc0[itr] == 0 {
// 所有频率点设为显式
for ij in i0..=i1.min(nfreq - 1) {
freaux.ijali[ij] = 0;
}
} else {
tracor.lali[itr] = 1;
let nfc = (trapar.ifc1[itr] - trapar.ifc0[itr]).abs() + 1;
if nfc as usize == nf {
// 所有频率点都是 ALI
tracor.lexp[itr] = 0;
} else {
// 只有翼部是显式
let nfc_half = (nfc / 2) as usize;
// 蓝翼
for ij in i0..=(ijl.saturating_sub(nfc_half)).min(nfreq - 1) {
freaux.ijali[ij] = 0;
}
// 红翼
for ij in (ijl + nfc_half).min(nfreq - 1)..=i1.min(nfreq - 1) {
freaux.ijali[ij] = 0;
}
}
}
} else if indxp < 0 {
// 主要 ALI 线跃迁（INDXP < 0）
tracor.lexp[itr] = 0;
tracor.lali[itr] = 1;
if trapar.ifc0[itr] != 0 {
tracor.lexp[itr] = 1;
let nfc = (trapar.ifc1[itr] - trapar.ifc0[itr]).abs() + 1;
if nfc as usize == nf {
// 所有频率点都是显式
tracor.lali[itr] = 0;
for ij in i0..=i1.min(nfreq - 1) {
freaux.ijali[ij] = 0;
}
} else {
// 只有核心是显式
let nfc_half = (nfc / 2) as usize;
let start = ijl.saturating_sub(nfc_half);
let end = (ijl + nfc_half).min(nfreq - 1);
for ij in start..=end {
freaux.ijali[ij] = 0;
}
}
}
}
} else {
// 连续谱跃迁
if trapar.ifc0[itr] > 0 {
let nfc = (trapar.ifc1[itr] - trapar.ifc0[itr] + 1) as usize;
for ij in 1..=nfc {
let idx = ijl.saturating_sub(ij - 1);
if idx < nfreq {
freaux.ijali[idx] = 0;
}
}
}
}
}
Ijali2Output { nlimax, nlitot }
}
#[cfg(test)]
mod tests {
use super::*;
use crate::state::atomic::{TraCor, TraPar};
use crate::state::config::BasNum;
use crate::state::constants::{MFREQ, MTRANS};
use crate::state::model::{CompIf, FreAux, FrqAll, LinFrq, LinOvr};
use crate::state::odfpar::SplCom;
fn create_test_params() -> (
BasNum,
TraPar,
TraCor,
FreAux,
FrqAll,
LinOvr,
LinFrq,
CompIf,
SplCom,
) {
let mut basnum = BasNum::default();
basnum.nfreq = 100;
basnum.ntrans = 5;
let mut trapar = TraPar::default();
// 设置跃迁 0 为主要显式线跃迁
trapar.indexp[0] = 1;
trapar.ifr0[0] = 10;
trapar.ifr1[0] = 20;
trapar.ifc0[0] = 0; // 所有频率点显式
trapar.fr0[0] = 1e14; // 低于 FRS1
trapar.line[0] = 1; // 线跃迁
trapar.ijtf[0] = 15;
// 设置跃迁 1 为主要 ALI 线跃迁
trapar.indexp[1] = -1;
trapar.ifr0[1] = 30;
trapar.ifr1[1] = 40;
trapar.ifc0[1] = 0;
trapar.fr0[1] = 1e14;
trapar.line[1] = 1;
trapar.ijtf[1] = 35;
// 设置跃迁 2 为连续谱跃迁
trapar.indexp[2] = 1;
trapar.ifr0[2] = 50;
trapar.ifr1[2] = 60;
trapar.ifc0[2] = 2;
trapar.ifc1[2] = 5;
trapar.fr0[2] = 1e14;
trapar.line[2] = 0; // 连续谱
trapar.ijtf[2] = 55;
let tracor = TraCor::default();
let freaux = FreAux::default();
let frqall = FrqAll::default();
let linovr = LinOvr::default();
let linfrq = LinFrq::default();
let compif = CompIf::default();
let mut splcom = SplCom::default();
splcom.frs1 = 1e15; // 高于所有测试跃迁频率
(basnum, trapar, tracor, freaux, frqall, linovr, linfrq, compif, splcom)
}
#[test]
fn test_ijali2_nffix2() {
let (basnum, trapar, mut tracor, mut freaux, mut frqall, mut linovr, mut linfrq, compif, splcom) =
create_test_params();
let mut params = Ijali2Params {
basnum: &basnum,
trapar: &trapar,
tracor: &mut tracor,
freaux: &mut freaux,
frqall: &mut frqall,
linovr: &mut linovr,
linfrq: &mut linfrq,
compif: &compif,
splcom: &splcom,
nffix: 2, // 强制所有 ALI
};
let result = ijali2(&mut params);
// 验证所有跃迁都设为 ALI
for itr in 0..basnum.ntrans as usize {
assert_eq!(params.tracor.lexp[itr], 0);
assert_eq!(params.tracor.lali[itr], 1);
}
}
#[test]
fn test_ijali2_explicit_line() {
let (basnum, trapar, mut tracor, mut freaux, mut frqall, mut linovr, mut linfrq, compif, splcom) =
create_test_params();
let mut params = Ijali2Params {
basnum: &basnum,
trapar: &trapar,
tracor: &mut tracor,
freaux: &mut freaux,
frqall: &mut frqall,
linovr: &mut linovr,
linfrq: &mut linfrq,
compif: &compif,
splcom: &splcom,
nffix: 0,
};
let _result = ijali2(&mut params);
// 验证跃迁 0（主要显式线跃迁）
assert_eq!(params.tracor.lexp[0], 1);
assert_eq!(params.tracor.lali[0], 0);
// 验证频率点 9-19（IFR0=10 到 IFR1=20，0-indexed 为 9-19）设为显式
for ij in 9..20 {
assert_eq!(params.freaux.ijali[ij], 0, "ijali[{}] should be 0", ij);
}
}
#[test]
fn test_ijali2_ali_line() {
let (basnum, trapar, mut tracor, mut freaux, mut frqall, mut linovr, mut linfrq, compif, splcom) =
create_test_params();
let mut params = Ijali2Params {
basnum: &basnum,
trapar: &trapar,
tracor: &mut tracor,
freaux: &mut freaux,
frqall: &mut frqall,
linovr: &mut linovr,
linfrq: &mut linfrq,
compif: &compif,
splcom: &splcom,
nffix: 0,
};
let _result = ijali2(&mut params);
// 验证跃迁 1（主要 ALI 线跃迁）
assert_eq!(params.tracor.lexp[1], 0);
assert_eq!(params.tracor.lali[1], 1);
// 验证频率点 29-39 仍为 ALI（默认值）
for ij in 29..40 {
assert_eq!(params.freaux.ijali[ij], 1, "ijali[{}] should be 1", ij);
}
}
}

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//! 设置 ALI（Accelerated Lambda Iteration）处理标志。
//!
//! 重构自 TLUSTY `ijalis.f`
//! 在完全混合 CL/ALI 方案中，设置个别跃迁的 ALI 处理标志。
use crate::io::{FortranReader, Result};
use crate::state::atomic::{AtoPar, LevPar, TraAli, TraCor, TraPar};
use crate::state::model::FreAux;
/// IJALIS 参数结构体
pub struct IjalisParams<'a> {
/// 跃迁参数
pub trapar: &'a TraPar,
/// 能级参数
pub levpar: &'a LevPar,
/// 原子参数
pub atopar: &'a AtoPar,
/// ALI 跃迁标志
pub traali: &'a TraAli,
/// 频率辅助数据（包含 ijali）
pub freaux: &'a mut FreAux,
/// 跃迁修正标志
pub tracor: &'a mut TraCor,
}
/// IJALIS 输出结构体
#[derive(Debug, Clone)]
pub struct IjalisOutput {
/// 起始频率点（可能被修改）
pub ifrq0: i32,
/// 结束频率点（可能被修改）
pub ifrq1: i32,
}
/// 设置 ALI 处理标志（无 I/O 版本）。
///
/// # 参数
/// * `itr` - 跃迁索引（0-indexed）
/// * `ifr0` - 起始频率点（相对于跃迁，1-indexed 在 Fortran 中）
/// * `ifr1` - 结束频率点（相对于跃迁，1-indexed 在 Fortran 中）
/// * `params` - 参数结构体
///
/// # 返回值
/// 返回可能被修改的频率范围
pub fn ijalis(itr: usize, ifrq0: i32, ifrq1: i32, params: &mut IjalisParams) -> IjalisOutput {
let trapar = params.trapar;
let levpar = params.levpar;
let atopar = params.atopar;
let traali = params.traali;
let freaux = &mut params.freaux;
let tracor = &mut params.tracor;
let mut out = IjalisOutput {
ifrq0,
ifrq1,
};
// 获取跃迁参数
let indxp = trapar.indexp[itr];
let i0 = trapar.ifr0[itr] as usize; // 跃迁起始频率索引（1-indexed → 0-indexed 需要转换）
let i1 = trapar.ifr1[itr] as usize;
let nf = i1 - i0 + 1; // 频率点数
// 初始化：根据 INDXP 设置所有点的 ALI 标志
// INDXP > 0: 主要显式跃迁，初始设为 0（显式）
// INDXP < 0: 主要 ALI 跃迁，初始设为 1（ALI）
for ij in i0..=i1 {
if indxp > 0 {
freaux.ijali[ij - 1] = 0; // 显式点
} else if indxp < 0 {
freaux.ijali[ij - 1] = 1; // ALI 点
}
}
// 处理主要显式跃迁（INDXP > 0）
if indxp > 0 {
tracor.lexp[itr] = 1; // 至少有一个显式点
tracor.lali[itr] = 0; // 初始设为无 ALI 点
if ifrq0 > 0 {
// 检查原子是否被采用
let ilow = trapar.ilow[itr] as usize - 1; // 转换为 0-indexed
let iatm_idx = levpar.iatm[ilow] as usize - 1;
if atopar.iadop[iatm_idx] == 0 {
tracor.lali[itr] = 1; // 有 ALI 点
let ifr1_adj = if ifrq1 == 0 || ifrq1 > nf as i32 {
nf as i32
} else {
ifrq1
};
// 设置指定范围内的点为 ALI
for i in ifrq0..=ifr1_adj {
let ij = i0 + (i as usize) - 1;
freaux.ijali[ij - 1] = 1;
}
}
} else if ifrq0 < 0 {
// 从文件读取 ALI 标志（需要 I/O 版本处理）
// 这里只设置标志，实际读取在 I/O 版本中
tracor.lali[itr] = 1;
}
// 如果所有点都是 ALI，则 lexp = 0
if ifrq0 == 1 && ifrq1 == nf as i32 {
tracor.lexp[itr] = 0;
}
} else if indxp < 0 {
// 处理主要 ALI 跃迁（INDXP < 0）
tracor.lali[itr] = 1; // 至少有一个 ALI 点
tracor.lexp[itr] = 0; // 初始设为无显式点
if ifrq0 > 0 {
// 检查原子是否被采用
let ilow = trapar.ilow[itr] as usize - 1;
let iatm_idx = levpar.iatm[ilow] as usize - 1;
if atopar.iadop[iatm_idx] == 0 {
tracor.lexp[itr] = 1; // 有显式点
let ifr1_adj = if ifrq1 == 0 || ifrq1 > nf as i32 {
nf as i32
} else {
ifrq1
};
// 设置指定范围内的点为显式
for i in ifrq0..=ifr1_adj {
let ij = i0 + (i as usize) - 1;
freaux.ijali[ij - 1] = 0;
}
}
} else if ifrq0 < 0 {
// 从文件读取 ALI 标志（需要 I/O 版本处理）
tracor.lexp[itr] = 1;
}
// 如果所有点都是显式，则 lali = 0
if ifrq0 == 1 && ifrq1 == nf as i32 {
tracor.lali[itr] = 0;
}
}
// 如果 NFFIX > 0，所有点都设为 ALI
if traali.nffix > 0 {
for ij in i0..=i1 {
freaux.ijali[ij - 1] = 1;
}
tracor.lali[itr] = 1;
tracor.lexp[itr] = 0;
}
out
}
/// 设置 ALI 处理标志（带 I/O 版本）。
///
/// 当 IFRQ0 < 0 时，从单元 57 读取 ALI 标志。
///
/// # 参数
/// * `itr` - 跃迁索引（0-indexed）
/// * `ifr0` - 起始频率点
/// * `ifr1` - 结束频率点
/// * `params` - 参数结构体
/// * `reader` - Fortran 读取器（单元 57）
///
/// # 返回值
/// 返回可能被修改的频率范围
pub fn ijalis_io<R: std::io::BufRead>(
itr: usize,
ifrq0: i32,
ifrq1: i32,
params: &mut IjalisParams,
reader: &mut FortranReader<R>,
) -> Result<IjalisOutput> {
let trapar = params.trapar;
let levpar = params.levpar;
let atopar = params.atopar;
let traali = params.traali;
let freaux = &mut params.freaux;
let tracor = &mut params.tracor;
let mut out = IjalisOutput {
ifrq0,
ifrq1,
};
// 获取跃迁参数
let indxp = trapar.indexp[itr];
let i0 = trapar.ifr0[itr] as usize;
let i1 = trapar.ifr1[itr] as usize;
let nf = i1 - i0 + 1;
// 初始化：根据 INDXP 设置所有点的 ALI 标志
for ij in i0..=i1 {
if indxp > 0 {
freaux.ijali[ij - 1] = 0;
} else if indxp < 0 {
freaux.ijali[ij - 1] = 1;
}
}
// 处理主要显式跃迁（INDXP > 0）
if indxp > 0 {
tracor.lexp[itr] = 1;
tracor.lali[itr] = 0;
if ifrq0 > 0 {
let ilow = trapar.ilow[itr] as usize - 1;
let iatm_idx = levpar.iatm[ilow] as usize - 1;
if atopar.iadop[iatm_idx] == 0 {
tracor.lali[itr] = 1;
let ifr1_adj = if ifrq1 == 0 || ifrq1 > nf as i32 {
nf as i32
} else {
ifrq1
};
for i in ifrq0..=ifr1_adj {
let ij = i0 + (i as usize) - 1;
freaux.ijali[ij - 1] = 1;
}
}
} else if ifrq0 < 0 {
// 从文件读取 ALI 标志
tracor.lali[itr] = 1;
for ij in i0..=i1 {
let val: i32 = reader.read_value()?;
freaux.ijali[ij - 1] = val;
}
}
if ifrq0 == 1 && ifrq1 == nf as i32 {
tracor.lexp[itr] = 0;
}
} else if indxp < 0 {
// 处理主要 ALI 跃迁（INDXP < 0）
tracor.lali[itr] = 1;
tracor.lexp[itr] = 0;
if ifrq0 > 0 {
let ilow = trapar.ilow[itr] as usize - 1;
let iatm_idx = levpar.iatm[ilow] as usize - 1;
if atopar.iadop[iatm_idx] == 0 {
tracor.lexp[itr] = 1;
let ifr1_adj = if ifrq1 == 0 || ifrq1 > nf as i32 {
nf as i32
} else {
ifrq1
};
for i in ifrq0..=ifr1_adj {
let ij = i0 + (i as usize) - 1;
freaux.ijali[ij - 1] = 0;
}
}
} else if ifrq0 < 0 {
// 从文件读取 ALI 标志
tracor.lexp[itr] = 1;
for ij in i0..=i1 {
let val: i32 = reader.read_value()?;
freaux.ijali[ij - 1] = val;
}
}
if ifrq0 == 1 && ifrq1 == nf as i32 {
tracor.lali[itr] = 0;
}
}
// 如果 NFFIX > 0，所有点都设为 ALI
if traali.nffix > 0 {
for ij in i0..=i1 {
freaux.ijali[ij - 1] = 1;
}
tracor.lali[itr] = 1;
tracor.lexp[itr] = 0;
}
Ok(out)
}
#[cfg(test)]
mod tests {
use super::*;
use crate::state::atomic::{AtoPar, LevPar, TraAli, TraCor, TraPar};
use crate::state::model::FreAux;
fn create_test_params() -> (
TraPar,
LevPar,
AtoPar,
TraAli,
FreAux,
TraCor,
) {
let mut trapar = TraPar::default();
let levpar = LevPar::default();
let atopar = AtoPar::default();
let traali = TraAli::default();
let freaux = FreAux::default();
let tracor = TraCor::default();
// 设置测试跃迁参数
trapar.indexp[0] = 1; // 主要显式跃迁
trapar.ifr0[0] = 10; // 起始频率索引（1-indexed）
trapar.ifr1[0] = 20; // 结束频率索引（1-indexed）
trapar.ilow[0] = 1; // 低能级索引（1-indexed）
(trapar, levpar, atopar, traali, freaux, tracor)
}
#[test]
fn test_ijalis_explicit_transition() {
let (trapar, levpar, atopar, traali, mut freaux, mut tracor) = create_test_params();
let mut params = IjalisParams {
trapar: &trapar,
levpar: &levpar,
atopar: &atopar,
traali: &traali,
freaux: &mut freaux,
tracor: &mut tracor,
};
// 测试主要显式跃迁，不指定 ALI 范围 (IFRQ0 = 0)
let _result = ijalis(0, 0, 0, &mut params);
// 验证：所有点应为显式（0）
// 频率索引 10-20 对应 ijali[9..20]
for ij in 9..20 {
assert_eq!(params.freaux.ijali[ij], 0, "ijali[{}] should be 0", ij);
}
assert_eq!(params.tracor.lexp[0], 1);
assert_eq!(params.tracor.lali[0], 0);
}
#[test]
fn test_ijalis_nffix() {
let (trapar, levpar, atopar, mut traali, mut freaux, mut tracor) = create_test_params();
// 设置 NFFIX > 0
traali.nffix = 1;
let mut params = IjalisParams {
trapar: &trapar,
levpar: &levpar,
atopar: &atopar,
traali: &traali,
freaux: &mut freaux,
tracor: &mut tracor,
};
let _result = ijalis(0, 0, 0, &mut params);
// 验证：所有点应为 ALI（1）
for ij in 9..20 {
assert_eq!(params.freaux.ijali[ij], 1, "ijali[{}] should be 1", ij);
}
assert_eq!(params.tracor.lexp[0], 0);
assert_eq!(params.tracor.lali[0], 1);
}
#[test]
fn test_ijalis_ali_transition() {
// 测试主要 ALI 跃迁（INDXP < 0）
let (mut trapar, levpar, atopar, traali, mut freaux, mut tracor) = create_test_params();
// 设置为 ALI 跃迁
trapar.indexp[0] = -1;
let mut params = IjalisParams {
trapar: &trapar,
levpar: &levpar,
atopar: &atopar,
traali: &traali,
freaux: &mut freaux,
tracor: &mut tracor,
};
let _result = ijalis(0, 0, 0, &mut params);
// 验证：所有点应为 ALI（1）
for ij in 9..20 {
assert_eq!(params.freaux.ijali[ij], 1, "ijali[{}] should be 1", ij);
}
assert_eq!(params.tracor.lexp[0], 0);
assert_eq!(params.tracor.lali[0], 1);
}
}

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//! 从 Kurucz CD-ROM 文件读取线表。
//!
//! 重构自 TLUSTY `INKUL` 子程序。
//!
//! # 功能
//!
//! - 从 gf*.lin 文件读取谱线数据
//! - 根据波长和强度筛选谱线
//! - 计算多普勒宽度、阻尼参数、线强
//! - 填充 LINED 和 COLKUR 数组
use crate::state::constants::*;
use crate::state::atomic::*;
use crate::state::model::*;
use crate::state::odfpar::*;
// ============================================================================
// 常量 (来自 Fortran PARAMETER)
// ============================================================================
const TEN: f64 = 10.0;
const TENLG: f64 = 2.302585093; // ln(10)
const GES: f64 = 0.05;
const BOL2: f64 = 2.76108e-16;
const BOLCM: f64 = 1.0e8 / HK / CAS;
const CSTK: f64 = 3.54;
const PSTK: f64 = 2.0 / 3.0;
const TSTK: f64 = UN / 6.0;
const CVDW: f64 = 3.74;
const PVDW: f64 = 0.4;
const TVDW: f64 = 0.3;
const PI4V: f64 = 0.25 / std::f64::consts::PI;
const CSIG: f64 = 0.0149736;
// 指数积分近似系数 (Abramowitz-Stegun)
const EXPIA1: f64 = -0.57721566;
const EXPIA2: f64 = 0.99999193;
const EXPIA3: f64 = -0.24991055;
const EXPIA4: f64 = 0.05519968;
const EXPIA5: f64 = -0.00976004;
const EXPIA6: f64 = 0.00107857;
const EXPIB1: f64 = 0.2677734343;
const EXPIB2: f64 = 8.6347608925;
const EXPIB3: f64 = 18.059016973;
const EXPIB4: f64 = 8.5733287401;
const EXPIC1: f64 = 3.9584969228;
const EXPIC2: f64 = 21.0996530827;
const EXPIC3: f64 = 25.6329561486;
const EXPIC4: f64 = 9.5733223454;
// ============================================================================
// 数据数组 (来自 Fortran DATA 语句)
// ============================================================================
/// Fe 激发能 (cm⁻¹)
const E0FE: [f64; 10] = [
63480.0, 130563.0, 247220.0, 442000.0, 605000.0,
799000.0, 1008000.0, 1218380.0, 1884000.0, 2114000.0,
];
/// Ni 激发能 (cm⁻¹)
const E0NI: [f64; 10] = [
61590.0, 146560.0, 283700.0, 443000.0, 613500.0,
871000.0, 1070000.0, 1310000.0, 1560000.0, 1812000.0,
];
/// Cr 激发能 (cm⁻¹)
const E0CR: [f64; 10] = [
54576.0, 132966.0, 249700.0, 396500.0, 560200.0,
731020.0, 1291900.0, 1490000.0, 1688000.0, 1971000.0,
];
// ============================================================================
// 辅助函数
// ============================================================================
/// 指数积分 E₁(x) 的近似计算。
///
/// 使用 Abramowitz-Stegun 5.1.53 和 5.1.56 的有理近似。
fn expi(x: f64) -> f64 {
if x <= UN {
// 小 x 展开
-x.ln() + EXPIA1 + x * (EXPIA2 + x * (EXPIA3 + x * (EXPIA4 + x * (EXPIA5 + x * EXPIA6))))
} else {
// 大 x 有理近似
let num = EXPIB1 + x * (EXPIB2 + x * (EXPIB3 + x * (EXPIB4 + x)));
let den = EXPIC1 + x * (EXPIC2 + x * (EXPIC3 + x * (EXPIC4 + x)));
(-x).exp() * num / den / x
}
}
// ============================================================================
// COLKUR COMMON 块
// ============================================================================
/// Kurucz 碰撞强度数据。
/// 对应 COMMON /COLKUR/
#[derive(Debug, Clone)]
pub struct ColKur {
/// 碰撞强度矩阵 Ω
pub omes: Vec<Vec<f64>>,
/// Kurucz 能级能量
pub eku: Vec<f64>,
/// Kurucz 能级 g 值
pub gku: Vec<f64>,
/// 碰撞强度总和
pub gst: f64,
/// Kurucz 能级索引
pub kku: Vec<i32>,
}
impl Default for ColKur {
fn default() -> Self {
Self {
omes: vec![vec![0.0; 100]; 100],
eku: vec![0.0; 15000],
gku: vec![0.0; 15000],
gst: 0.0,
kku: vec![0; 15000],
}
}
}
// ============================================================================
// LINED COMMON 块
// ============================================================================
/// 谱线数据。
/// 对应 COMMON /LINED/
#[derive(Debug, Clone)]
pub struct Lined {
/// 波长 (Å)
pub wave: Vec<f64>,
/// 多普勒宽度 (深度依赖)
pub vdop: Vec<Vec<f32>>,
/// 阻尼参数 (深度依赖)
pub agam: Vec<Vec<f32>>,
/// 线强参数 (深度依赖)
pub sig0: Vec<Vec<f32>>,
/// 跃迁索引
pub jtr: Vec<[i32; 2]>,
}
impl Lined {
pub fn new(nline: usize, nd: usize) -> Self {
Self {
wave: vec![0.0; nline],
vdop: vec![vec![0.0; nd]; nline],
agam: vec![vec![0.0; nd]; nline],
sig0: vec![vec![0.0; nd]; nline],
jtr: vec![[0; 2]; nline],
}
}
}
// ============================================================================
// 输入参数结构体
// ============================================================================
/// INKUL 输入参数。
pub struct InkulParams<'a> {
/// 离子索引 (1-based)
pub ion: i32,
/// 观测类型 (0=所有, 1=仅观测, 2=仅理论)
pub iobs: i32,
/// 原子数据
pub atomic: &'a AtomicData,
/// 模型状态
pub model: &'a ModelState,
/// ODF 数据
pub odf: &'a OdfData,
/// 有效温度
pub teff: f64,
/// 深度点数
pub nd: i32,
/// JID 参考深度索引
pub jidr: &'a [i32],
/// JID 数量
pub jidn: i32,
/// 线强阈值
pub strlx: f64,
}
/// 单条谱线记录。
#[derive(Debug, Clone)]
pub struct LineRecord {
/// 波长 (nm, Fortran 输入)
pub wa: f64,
/// log(gf)
pub gfr: f64,
/// 下能级索引
pub jevr: i32,
/// 上能级索引
pub jodr: i32,
/// 观测标志
pub ifpli: i32,
}
/// 纯计算输出。
#[derive(Debug, Clone)]
pub struct InkulOutput {
/// 选择的谱线数
pub nlinku: i32,
/// LINED 数据
pub lined: Lined,
/// COLKUR 数据
pub colkur: ColKur,
/// 碰撞激发强度 (OMEcol)
pub omecol_updates: Vec<(usize, usize, f64)>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 INKUL 核心计算。
///
/// # 参数
/// - `params`: 输入参数
/// - `line_records`: 从文件读取的谱线记录
///
/// # 返回
/// 计算结果，包含填充的数组
pub fn inkul_pure(params: &InkulParams, line_records: &[LineRecord]) -> InkulOutput {
let atomic = params.atomic;
let model = params.model;
let odf = params.odf;
// ion 是 1-based 索引 (Fortran 风格)
let ion_idx = (params.ion - 1) as usize;
// 获取离子所属原子的索引
// nfirst[ion_idx] 返回 1-based 能级索引
let nfirst_val = atomic.ionpar.nfirst[ion_idx];
if nfirst_val <= 0 {
// 无效的离子索引，返回空结果
return InkulOutput {
nlinku: 0,
lined: Lined::new(100, params.nd as usize),
colkur: ColKur::default(),
omecol_updates: Vec::new(),
};
}
let iat = atomic.levpar.iatm[(nfirst_val - 1) as usize] as usize;
let iz_ion = atomic.ionpar.iz[ion_idx] as usize;
// 确定激发能阈值 E0
let e0 = match atomic.atopar.numat[iat - 1] {
28 => E0NI[iz_ion - 1], // Ni
24 => E0CR[iz_ion - 1], // Cr
_ => E0FE[iz_ion - 1], // 默认 Fe
};
// 多普勒宽度系数
let cdop = BOL2 / atomic.atopar.amass[iat - 1];
// 温度相关量
let jidn = params.jidn as usize;
let jidr = params.jidr;
let (tk35, cvr) = if jidn > 3 {
let teff = params.teff;
(UN / BOLCM / teff, 19.7363 / teff / teff.sqrt())
} else {
let temp_ref = model.modpar.temp[jidr[1] as usize - 1];
(UN / BOLCM / temp_ref, 19.7363 / temp_ref / temp_ref.sqrt())
};
let tk357 = tk35 * 1.0e7;
// 计算离子电离比例和速度/温度因子
let mut xion = 0.0;
let nd = params.nd as usize;
let mut vt0 = vec![0.0; nd];
let mut gt0 = vec![0.0; nd];
for k in 0..jidn {
let id = jidr[k] as usize - 1;
// 计算离子占据数
let mut xioni = 0.0;
let mut xiat = 0.0;
let nfirst_ion = atomic.ionpar.nfirst[ion_idx] as usize - 1;
let nlast_ion = atomic.ionpar.nlast[ion_idx] as usize - 1;
for i in nfirst_ion..=nlast_ion {
xioni += model.levpop.popul[i][id];
}
let n0a = atomic.atopar.n0a[iat - 1] as usize - 1;
let nka = atomic.atopar.nka[iat - 1] as usize - 1;
for i in n0a..=nka {
xiat += model.levpop.popul[i][id];
}
let xionk = xioni / xiat;
if xionk > xion {
xion = xionk;
}
// 速度和温度因子
let temp = model.modpar.temp[id];
let vturb = model.turbul.vturbs[id];
vt0[id] = 1.0e-8 / (cdop * temp + vturb * vturb).sqrt();
gt0[id] = TSTK * temp.log10();
}
// 波长范围
let wmin = CAS / odf.splcom.frs1 / TEN;
let wmax = CAS / odf.splcom.frs2 / TEN;
// 初始化输出
let mut nlinku = 0;
let strlx = params.strlx;
// 创建 LINED 和 COLKUR 结构
let max_lines = 100000; // 实际使用中可能需要调整
let mut lined = Lined::new(max_lines, nd);
let mut colkur = ColKur::default();
let mut omecol_updates = Vec::new();
// 处理每条谱线
for rec in line_records {
let wa = rec.wa;
let gfr = rec.gfr;
let jevr = rec.jevr as usize;
let jodr = rec.jodr as usize;
let ifpli = rec.ifpli;
// 波长筛选
if wa > wmax || wa < wmin {
continue;
}
// 观测类型筛选
if params.iobs == 0 && ifpli == 1 {
continue;
}
if params.iobs == 2 {
let eod_val = odf.levcom.eod[jodr - 1];
let eev_val = odf.levcom.eev[jevr - 1];
if eod_val > e0 || eev_val > e0 {
continue;
}
}
// 计算线强阈值
let gf = TENLG.exp() * gfr;
let e00 = odf.levcom.eod[jodr - 1].min(odf.levcom.eev[jevr - 1]);
let xlstr = if jidn > 3 {
xion * gf * (-e00 * 8.0 / e0).exp()
} else {
xion * gf * (-e00 * tk35).exp()
};
if xlstr < strlx {
continue;
}
// 选择此谱线
nlinku += 1;
let n = nlinku as usize - 1;
lined.wave[n] = wa * TEN;
lined.jtr[n] = [rec.jevr, rec.jodr];
// 计算谱线参数
let gr = odf.levcom.aev[jevr - 1] + odf.levcom.aod[jodr - 1];
let c4 = odf.levcom.sev[jevr - 1];
let c4p = odf.levcom.sod[jodr - 1];
let smx = (c4p - c4).abs().max(c4.abs().min(c4p.abs()));
let gslog0 = CSTK + PSTK * smx.log10();
for i in 0..jidn {
let id = jidr[i] as usize - 1;
lined.vdop[n][id] = (lined.wave[n] * vt0[id]) as f32;
let gs = TENLG.exp() * (gslog0 + gt0[id]);
let elec = model.modpar.elec[id];
lined.agam[n][id] = ((gr + gs * elec) * PI4V * lined.vdop[n][id] as f64) as f32;
lined.sig0[n][id] = (CSIG * gf * lined.vdop[n][id] as f64) as f32;
}
// 更新碰撞强度 OMES
let ka = colkur.kku[jevr - 1];
let kb = colkur.kku[jodr - 1 + odf.levcom.keve as usize];
let (k1, k2) = if ka <= kb { (ka, kb) } else { (kb, ka) };
if k1 != k2 {
let u0 = tk357 / wa;
let expiu0 = if u0 <= UN {
expi(u0)
} else {
expi(u0)
};
let mut gb = 0.276 * u0.exp() * expiu0;
if gb < 0.25 {
gb = 0.25;
}
colkur.omes[k1 as usize][k2 as usize] +=
(cvr / u0 * gf * gb - colkur.gst) * (-u0).exp();
}
}
// 存储碰撞激发强度
let nlevku = odf.levcom.nevku[ion_idx] + odf.levcom.nodku[ion_idx];
let nfirst_ion = atomic.ionpar.nfirst[ion_idx] as usize;
let nevku_ion = odf.levcom.nevku[ion_idx] as usize;
for i in 1..nlevku as usize {
let ii = nfirst_ion + i - 1;
let i1 = odf.levcom.jen[i - 1] as usize;
let gsup = if i1 <= nevku_ion {
odf.levcom.ymku[i1 - 1][0]
} else {
odf.levcom.ymku[i1 - 1 - nevku_ion][1]
};
for j in (i + 1)..=nlevku as usize {
let jj = nfirst_ion + j - 1;
let j1 = odf.levcom.jen[j - 1] as usize;
let it = atomic.trapar.itra[ii][jj] as usize;
let c2 = atomic.trapar.cpar[it];
let omes_val = colkur.omes[i1][j1] / gsup * c2 / GES;
omecol_updates.push((ii, jj, omes_val));
omecol_updates.push((jj, ii, omes_val));
}
}
InkulOutput {
nlinku,
lined,
colkur,
omecol_updates,
}
}
/// 解析 Kurucz 线表记录。
///
/// Fortran FORMAT: F11.4, F7.3, 2I4, I1
pub fn parse_line_record(line: &str) -> Option<LineRecord> {
if line.len() < 27 {
return None;
}
// Fortran 格式: F11.4, F7.3, 2I4, I1
let wa: f64 = line[0..11].trim().parse().ok()?;
let gfr: f64 = line[11..18].trim().parse().ok()?;
let jevr: i32 = line[18..22].trim().parse().ok()?;
let jodr: i32 = line[22..26].trim().parse().ok()?;
let ifpli: i32 = line[26..27].trim().parse().unwrap_or(0);
Some(LineRecord {
wa,
gfr,
jevr,
jodr,
ifpli,
})
}
// ============================================================================
// 带 I/O 的入口函数
// ============================================================================
use std::fs::File;
use std::io::{BufRead, BufReader};
use crate::io::Result;
/// 执行 INKUL，从文件读取数据。
///
/// # 参数
/// - `params`: 输入参数
/// - `file_path`: Kurucz 线表文件路径
///
/// # 返回
/// 计算结果
pub fn inkul(params: &InkulParams, file_path: &str) -> Result<InkulOutput> {
let file = File::open(file_path)?;
let reader = BufReader::new(file);
let mut records = Vec::new();
for line in reader.lines() {
let line = line?;
if let Some(rec) = parse_line_record(&line) {
records.push(rec);
}
}
Ok(inkul_pure(params, &records))
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
use crate::state::atomic::*;
use crate::state::model::*;
use crate::state::odfpar::*;
/// 创建最小测试用的 AtomicData
fn create_test_atomic_data() -> AtomicData {
let mut atomic = AtomicData::new();
// 设置离子 2 (索引 2, 1-based) 的参数
// ion = 2 在 Fortran 中是 1-based，所以 nfirst[2-1=1] 应该指向能级
atomic.ionpar.nfirst[1] = 1; // 离子 2 的第一个能级是能级 1 (1-based)
atomic.ionpar.nlast[1] = 5; // 离子 2 的最后一个能级是能级 5
atomic.ionpar.iz[1] = 1; // Fe I (电荷 = 1)
// 设置原子质量 (Fe)
atomic.atopar.amass[1] = 55.845; // Fe 原子质量
atomic.atopar.numat[1] = 26; // Fe 原子序数
atomic.atopar.n0a[1] = 1; // 原子 2 的第一个能级
atomic.atopar.nka[1] = 10; // 原子 2 的最后一个能级
// 设置能级的原子索引 (能级 1-5 指向原子 2)
for i in 0..5 {
atomic.levpar.iatm[i] = 2; // 指向原子 2 (1-based)
atomic.levpar.iel[i] = 2; // 指向离子 2 (1-based)
}
// 设置跃迁参数
atomic.trapar.cpar[0] = 1.0;
atomic
}
/// 创建最小测试用的 ModelState
fn create_test_model_state(nd: usize) -> ModelState {
let mut model = ModelState::default();
// 设置温度和电子密度数组
model.modpar.temp = vec![10000.0; nd];
model.modpar.elec = vec![1.0e12; nd];
model.turbul.vturbs = vec![0.0; nd];
// 设置占据数
let popul = vec![1.0e-4; nd];
for i in 0..10 {
model.levpop.popul.push(popul.clone());
}
model
}
/// 创建最小测试用的 OdfData
fn create_test_odf_data() -> OdfData {
let mut odf = OdfData::new();
// 设置频率范围 (对应波长 1000-10000 Å)
odf.splcom.frs1 = CAS / 10000.0; // 最大波长 -> 最小频率
odf.splcom.frs2 = CAS / 1000.0; // 最小波长 -> 最大频率
// 设置 Kurucz 能级数据
odf.levcom.nevku[1] = 5; // 离子 1 有 5 个能级
odf.levcom.nodku[1] = 5;
odf.levcom.keve = 1000;
// 设置能级能量和参数
for i in 0..100 {
odf.levcom.eev[i] = 50000.0; // 激发能 (cm⁻¹)
odf.levcom.eod[i] = 50000.0;
odf.levcom.aev[i] = 1.0e8; // 辐射宽度
odf.levcom.aod[i] = 1.0e8;
odf.levcom.sev[i] = 1.0e-16; // Stark 参数
odf.levcom.sod[i] = 1.0e-16;
}
// 设置 JEN 索引
for i in 0..10 {
odf.levcom.jen[i] = (i + 1) as i32;
}
// 设置 YMKU
for i in 0..10 {
odf.levcom.ymku[i][0] = 1.0;
odf.levcom.ymku[i][1] = 1.0;
}
odf
}
#[test]
fn test_inkul_pure_basic() {
let atomic = create_test_atomic_data();
let model = create_test_model_state(3);
let odf = create_test_odf_data();
let jidr = vec![1, 2, 3];
let params = InkulParams {
ion: 2, // 使用离子索引 2 (1-based -> 1 in 0-indexed)
iobs: 0, // 所有谱线
atomic: &atomic,
model: &model,
odf: &odf,
teff: 10000.0,
nd: 3,
jidr: &jidr,
jidn: 3,
strlx: 1.0e-10,
};
// 创建测试谱线记录
let line_records = vec![
LineRecord {
wa: 5000.0, // 500 nm
gfr: -1.0, // log(gf) = -1
jevr: 1,
jodr: 2,
ifpli: 0,
},
LineRecord {
wa: 3000.0, // 300 nm
gfr: 0.0, // log(gf) = 0
jevr: 2,
jodr: 3,
ifpli: 0,
},
];
let result = inkul_pure(&params, &line_records);
// 验证基本输出
assert!(result.nlinku >= 0, "应该选择一些谱线");
assert!(result.lined.wave.len() > 0, "应该有波长数组");
assert!(result.omecol_updates.len() >= 0, "应该有碰撞强度更新");
// 如果选择了谱线，验证数组已填充
if result.nlinku > 0 {
let n = result.nlinku as usize;
assert!(n <= result.lined.wave.len());
// 验证波长在范围内
for i in 0..n {
assert!(result.lined.wave[i] > 0.0);
assert!(result.lined.wave[i] < 20000.0); // < 2000 nm
}
}
}
#[test]
fn test_inkul_pure_wavelength_filter() {
let atomic = create_test_atomic_data();
let model = create_test_model_state(3);
let odf = create_test_odf_data();
let jidr = vec![1, 2, 3];
let params = InkulParams {
ion: 2,
iobs: 0,
atomic: &atomic,
model: &model,
odf: &odf,
teff: 10000.0,
nd: 3,
jidr: &jidr,
jidn: 3,
strlx: 1.0e-10,
};
// 创建超出波长范围的谱线
let line_records = vec![
LineRecord {
wa: 100.0, // 太短
gfr: 0.0,
jevr: 1,
jodr: 2,
ifpli: 0,
},
LineRecord {
wa: 50000.0, // 太长
gfr: 0.0,
jevr: 1,
jodr: 2,
ifpli: 0,
},
];
let result = inkul_pure(&params, &line_records);
// 所有谱线都应该被过滤掉
assert_eq!(result.nlinku, 0, "超出波长范围的谱线应该被过滤");
}
#[test]
fn test_inkul_pure_intensity_filter() {
let atomic = create_test_atomic_data();
let model = create_test_model_state(3);
let odf = create_test_odf_data();
let jidr = vec![1, 2, 3];
let params = InkulParams {
ion: 2,
iobs: 0,
atomic: &atomic,
model: &model,
odf: &odf,
teff: 10000.0,
nd: 3,
jidr: &jidr,
jidn: 3,
strlx: 1.0, // 高阈值
};
let line_records = vec![
LineRecord {
wa: 5000.0,
gfr: -10.0, // 非常弱的线
jevr: 1,
jodr: 2,
ifpli: 0,
},
];
let result = inkul_pure(&params, &line_records);
// 弱线应该被过滤
assert_eq!(result.nlinku, 0, "低于强度阈值的谱线应该被过滤");
}
#[test]
fn test_expi() {
// 测试小 x
let x = 0.5;
let result = expi(x);
assert!(result > 0.0);
// 测试大 x
let x = 2.0;
let result = expi(x);
assert!(result > 0.0 && result < 1.0);
// 测试边界 x = 1
let x = 1.0;
let result = expi(x);
assert!(result > 0.0 && result < 1.0);
}
#[test]
fn test_parse_line_record() {
// Fortran FORMAT: F11.4, F7.3, 2I4, I1 = 27 chars
let line = " 5000.0000 -1.234 10 201";
let rec = parse_line_record(line).unwrap();
assert!((rec.wa - 5000.0).abs() < 0.001);
assert!((rec.gfr - (-1.234)).abs() < 0.001);
assert_eq!(rec.jevr, 10);
assert_eq!(rec.jodr, 20);
assert_eq!(rec.ifpli, 1);
}
#[test]
fn test_e0_arrays() {
// 验证 DATA 数组
assert!((E0FE[0] - 63480.0).abs() < 1.0);
assert!((E0NI[0] - 61590.0).abs() < 1.0);
assert!((E0CR[0] - 54576.0).abs() < 1.0);
}
#[test]
fn test_constants() {
assert!((TENLG - 2.302585093).abs() < 1e-9);
assert!((BOL2 - 2.76108e-16).abs() < 1e-26);
assert!((CSIG - 0.0149736).abs() < 1e-7);
}
}

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//! 初始化氢线轮廓表（Lemke/Tremblay 表格）。
//!
//! 重构自 TLUSTY `LEMINI` 子程序。
//!
//! # 功能
//!
//! - 打开并读取 Lemke 或 Tremblay 氢线 Stark 展宽表格
//! - 填充氢线轮廓相关数组
//! - 设置渐近轮廓系数
use std::fs::File;
use std::io::{BufRead, BufReader};
use crate::state::constants::*;
use crate::state::model::{HydPrf, StrAux};
use crate::io::{FortranReader, Result, IoError};
// ============================================================================
// 常量
// ============================================================================
/// ln(10) 用于对数转换
const LN10: f64 = std::f64::consts::LN_10;
// ============================================================================
// 输入参数结构体
// ============================================================================
/// LEMINI 输入参数。
pub struct LeminiParams {
/// 氢线表格类型 (21=Lemke, 22=Tremblay)
pub ihydpr: i32,
}
/// 单个谱线块的数据。
#[derive(Debug, Clone)]
pub struct LineBlockData {
/// 上能级索引 I
pub i: i32,
/// 下能级索引 J
pub j: i32,
/// 最小波长对数
pub almin: f64,
/// 最小电子密度对数
pub anemin: f64,
/// 最小温度对数
pub tmin: f64,
/// 波长步长
pub dla: f64,
/// 电子密度步长
pub dle: f64,
/// 温度步长
pub dlt: f64,
/// 波长点数
pub nwl: i32,
/// 电子密度点数
pub ne: i32,
/// 温度点数
pub nt: i32,
}
/// LEMINI 输出结果。
#[derive(Debug, Clone)]
pub struct LeminiOutput {
/// 更新的 ILINH 数组
pub ilinh_updates: Vec<((usize, usize), i32)>,
/// 更新的谱线数据
pub line_data: Vec<LineData>,
}
/// 单条谱线的完整数据。
#[derive(Debug, Clone)]
pub struct LineData {
/// 谱线索引
pub iline: usize,
/// 波长点数
pub nwl: i32,
/// 温度点数
pub nt: i32,
/// 电子密度点数
pub ne: i32,
/// 波长数组 (对数空间)
pub wlh: Vec<f64>,
/// 波长数组 (线性空间)
pub wlhyd: Vec<f64>,
/// 电子密度网格 (对数空间)
pub xnelem: Vec<f64>,
/// 温度网格 (对数空间)
pub xtlem: Vec<f64>,
/// 轮廓数据 PRFHYD
pub prfhyd: Vec<f64>,
/// 渐近系数 XK0
pub xk0: f64,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 解析谱线块头部信息。
///
/// Fortran 格式: 自由格式读取 10 个值
fn parse_line_block_header(line: &str) -> Option<LineBlockData> {
let parts: Vec<&str> = line.split_whitespace().collect();
if parts.len() < 10 {
return None;
}
Some(LineBlockData {
i: parts[0].parse().ok()?,
j: parts[1].parse().ok()?,
almin: parts[2].parse().ok()?,
anemin: parts[3].parse().ok()?,
tmin: parts[4].parse().ok()?,
dla: parts[5].parse().ok()?,
dle: parts[6].parse().ok()?,
dlt: parts[7].parse().ok()?,
nwl: parts[8].parse().ok()?,
ne: parts[9].parse().ok()?,
nt: if parts.len() > 10 { parts[10].parse().ok()? } else { 0 },
})
}
/// 计算渐近轮廓系数 XK0。
///
/// 从表格最后一列数据计算渐近系数。
fn compute_xk0(prfhyd_last: f64, wlhyd_last: f64) -> f64 {
// XCLOG = PRFHYD(...,NWL,1,1) + 2.5*WLHYD(...,NWL) - 0.477121
let xclog = prfhyd_last + 2.5 * wlhyd_last - 0.477121;
// XKLOG = 0.6666667 * XCLOG
let xklog = 0.6666667 * xclog;
// XK0 = EXP(XKLOG * LN(10))
(xklog * LN10).exp()
}
/// 执行 LEMINI 核心计算（纯计算部分）。
///
/// # 参数
/// - `params`: 输入参数
/// - `table_data`: 从文件读取的表格数据
///
/// # 返回
/// 填充的数组数据
pub fn lemini_pure(params: &LeminiParams, table_data: &LemkeTableData) -> LeminiOutput {
let mut ilinh_updates = Vec::new();
let mut line_data = Vec::new();
let mut iline = 0i32;
for tab in &table_data.tables {
for block in &tab.blocks {
iline += 1;
let iline_idx = (iline - 1) as usize;
// 设置 ILINH(I,J) = ILINE
let i_idx = (block.header.i - 1) as usize;
let j_idx = (block.header.j - 1) as usize;
if i_idx < 4 && j_idx < 22 {
ilinh_updates.push(((i_idx, j_idx), iline));
}
// 计算波长数组
let nwl = block.header.nwl as usize;
let mut wlh = vec![0.0; nwl];
let mut wlhyd = vec![0.0; nwl];
for iwl in 0..nwl {
let log_wl = block.header.almin + iwl as f64 * block.header.dla;
wlh[iwl] = log_wl;
wlhyd[iwl] = (log_wl * LN10).exp();
}
// 计算电子密度网格
let ne = block.header.ne as usize;
let mut xnelem = vec![0.0; ne];
for ine in 0..ne {
xnelem[ine] = block.header.anemin + ine as f64 * block.header.dle;
}
// 计算温度网格
let nt = block.header.nt as usize;
let mut xtlem = vec![0.0; nt];
for it in 0..nt {
xtlem[it] = block.header.tmin + it as f64 * block.header.dlt;
}
// 计算 XK0
let prfhyd_last = if !block.prfhyd.is_empty() && nwl > 0 {
block.prfhyd[0 * nwl + nwl - 1] // ine=0, it=0 的最后一个波长点
} else {
0.0
};
let wlhyd_last = if nwl > 0 { wlhyd[nwl - 1] } else { 0.0 };
let xk0 = compute_xk0(prfhyd_last, wlhyd[nwl - 1].log10());
line_data.push(LineData {
iline: iline_idx,
nwl: block.header.nwl,
nt: block.header.nt,
ne: block.header.ne,
wlh,
wlhyd,
xnelem,
xtlem,
prfhyd: block.prfhyd.clone(),
xk0,
});
}
}
LeminiOutput {
ilinh_updates,
line_data,
}
}
/// 将 LeminiOutput 应用到 HydPrf 和 StrAux 结构体。
pub fn apply_lemini_output(hydprf: &mut HydPrf, straux: &mut StrAux, output: &LeminiOutput) {
// 应用 ILINH 更新
for ((i, j), value) in &output.ilinh_updates {
let idx = j * 4 + i; // ILINH(4,22) -> ilinh[j*4 + i]
if idx < hydprf.ilinh.len() {
hydprf.ilinh[idx] = *value;
}
}
// 应用谱线数据
for line in &output.line_data {
let iline = line.iline;
// 设置 NWLHYD, NWLH, NTH, NEH
if iline < hydprf.nwlhyd.len() {
hydprf.nwlhyd[iline] = line.nwl;
hydprf.nwlh[iline] = line.nwl;
hydprf.nth[iline] = line.nt;
hydprf.neh[iline] = line.ne;
}
// 设置 WLH 和 WLHYD
for (iwl, (&wlh_val, &wlhyd_val)) in line.wlh.iter().zip(line.wlhyd.iter()).enumerate() {
if iwl < MHWL {
// WLH(MHWL, MLINH) -> wlh[iline * MHWL + iwl]
hydprf.wlh[iline * MHWL + iwl] = wlh_val;
// WLHYD(MLINH, MHWL) -> wlhyd[iline + MLINH * iwl]
hydprf.wlhyd[iline + MLINH * iwl] = wlhyd_val;
}
}
// 设置 XNELEM
for (ine, &val) in line.xnelem.iter().enumerate() {
if ine < MHE {
// XNELEM(MHE, MLINH) -> xnelem[iline * MHE + ine]
hydprf.xnelem[iline * MHE + ine] = val;
}
}
// 设置 XTLEM
for (it, &val) in line.xtlem.iter().enumerate() {
if it < MHT {
// XTLEM(MHT, MLINH) -> xtlem[iline * MHT + it]
hydprf.xtlem[iline * MHT + it] = val;
}
}
// 设置 PRFHYD
let nwl = line.nwl as usize;
let nt = line.nt as usize;
let ne = line.ne as usize;
for ine in 0..ne {
for it in 0..nt {
for iwl in 0..nwl {
let src_idx = ine * nt * nwl + it * nwl + iwl;
if src_idx < line.prfhyd.len() {
hydprf.set_prfhyd(iline, iwl, it, ine, line.prfhyd[src_idx]);
}
}
}
}
// 设置 XK0
if iline < straux.xk0.len() {
straux.xk0[iline] = line.xk0;
}
}
}
// ============================================================================
// 数据结构
// ============================================================================
/// 单个表格块的数据。
#[derive(Debug, Clone)]
pub struct TableBlock {
/// 头部信息
pub header: LineBlockData,
/// 轮廓数据 PRFHYD(NE, NT, NWL)
pub prfhyd: Vec<f64>,
}
/// 单个表格的数据。
#[derive(Debug, Clone)]
pub struct Table {
/// 谱线块数量
pub nlly: i32,
/// 谱线块数据
pub blocks: Vec<TableBlock>,
}
/// 完整的 Lemke/Tremblay 表格数据。
#[derive(Debug, Clone, Default)]
pub struct LemkeTableData {
/// 表格数量
pub ntab: i32,
/// 表格数据
pub tables: Vec<Table>,
}
// ============================================================================
// 文件读取函数
// ============================================================================
/// 读取 Lemke/Tremblay 表格文件。
///
/// # 参数
/// - `file_path`: 文件路径
///
/// # 返回
/// 表格数据
pub fn read_lemke_table(file_path: &str) -> Result<LemkeTableData> {
let file = File::open(file_path)?;
let reader = BufReader::new(file);
let mut lines = reader.lines();
// 读取 NTAB
let ntab: i32 = lines
.next()
.ok_or(IoError::UnexpectedEof)??
.trim()
.parse()
.map_err(|_| IoError::ParseError("Failed to parse NTAB".to_string()))?;
let mut tables = Vec::new();
for _ in 0..ntab {
// 读取 NLLY
let nlly: i32 = lines
.next()
.ok_or(IoError::UnexpectedEof)??
.trim()
.parse()
.map_err(|_| IoError::ParseError("Failed to parse NLLY".to_string()))?;
let mut blocks = Vec::new();
// 读取头部信息
for _ in 0..nlly {
let header_line = lines.next().ok_or(IoError::UnexpectedEof)??;
let header = parse_line_block_header(&header_line).ok_or_else(|| {
IoError::ParseError(format!("Failed to parse line block header: {}", header_line))
})?;
blocks.push(TableBlock {
header,
prfhyd: Vec::new(),
});
}
// 读取轮廓数据
for block in &mut blocks {
let nwl = block.header.nwl as usize;
let ne = block.header.ne as usize;
let nt = block.header.nt as usize;
// 跳过空行
if let Some(Ok(_)) = lines.next() {}
// 读取轮廓数据
for _ine in 0..ne {
for _it in 0..nt {
let data_line = lines.next().ok_or(IoError::UnexpectedEof)??;
let parts: Vec<&str> = data_line.split_whitespace().collect();
// 跳过第一个值 (QLT)，读取 NWL 个轮廓值
for iwl in 1..=nwl {
if iwl < parts.len() {
let val: f64 = parts[iwl]
.parse()
.map_err(|_| IoError::ParseError(format!("Failed to parse PRFHYD value")))?;
block.prfhyd.push(val);
}
}
}
}
}
tables.push(Table { nlly, blocks });
}
Ok(LemkeTableData { ntab, tables })
}
/// 执行 LEMINI（带 I/O）。
///
/// # 参数
/// - `ihydpr`: 氢线表格类型 (21=Lemke, 22=Tremblay)
///
/// # 返回
/// 表格数据
pub fn lemini(ihydpr: i32) -> Result<(LeminiOutput, LemkeTableData)> {
let file_path = if ihydpr == 21 {
"./data/lemke.dat"
} else if ihydpr == 22 {
"./data/tremblay.dat"
} else {
return Err(IoError::FormatError(format!("Unknown IHYDPR value: {}", ihydpr)));
};
let table_data = read_lemke_table(file_path)?;
let params = LeminiParams { ihydpr };
let output = lemini_pure(&params, &table_data);
Ok((output, table_data))
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_compute_xk0() {
// 测试渐近系数计算
let prfhyd_last: f64 = -5.0;
let wlhyd_last: f64 = 1000.0_f64; // 1000 Å
let wlhyd_log = wlhyd_last.log10();
let xk0 = compute_xk0(prfhyd_last, wlhyd_log);
assert!(xk0 > 0.0, "XK0 should be positive");
assert!(xk0.is_finite(), "XK0 should be finite");
}
#[test]
fn test_parse_line_block_header() {
// 模拟 Fortran 自由格式行
let line = "1 2 3.5 10.0 3.8 0.01 0.1 0.05 90 20 7";
let header = parse_line_block_header(line).unwrap();
assert_eq!(header.i, 1);
assert_eq!(header.j, 2);
assert!((header.almin - 3.5).abs() < 1e-10);
assert!((header.anemin - 10.0).abs() < 1e-10);
assert_eq!(header.nwl, 90);
assert_eq!(header.ne, 20);
assert_eq!(header.nt, 7);
}
#[test]
fn test_lemini_pure_basic() {
// 创建测试表格数据
let header = LineBlockData {
i: 1,
j: 2,
almin: 3.5,
anemin: 10.0,
tmin: 3.8,
dla: 0.01,
dle: 0.1,
dlt: 0.05,
nwl: 3,
ne: 2,
nt: 2,
};
let block = TableBlock {
header: header.clone(),
prfhyd: vec![-5.0, -4.9, -4.8, -5.1, -5.0, -4.9, -5.2, -5.1, -5.0, -5.3, -5.2, -5.1],
};
let table = Table {
nlly: 1,
blocks: vec![block],
};
let table_data = LemkeTableData {
ntab: 1,
tables: vec![table],
};
let params = LeminiParams { ihydpr: 21 };
let output = lemini_pure(&params, &table_data);
// 验证 ILINH 更新
assert!(!output.ilinh_updates.is_empty());
// 验证谱线数据
assert_eq!(output.line_data.len(), 1);
let line = &output.line_data[0];
assert_eq!(line.nwl, 3);
assert_eq!(line.ne, 2);
assert_eq!(line.nt, 2);
assert_eq!(line.wlh.len(), 3);
assert!(line.xk0 > 0.0);
}
#[test]
fn test_apply_lemini_output() {
let mut hydprf = HydPrf::default();
let mut straux = StrAux::default();
// 创建测试输出
let output = LeminiOutput {
ilinh_updates: vec![((0, 1), 5)],
line_data: vec![LineData {
iline: 0,
nwl: 3,
nt: 2,
ne: 2,
wlh: vec![3.5, 3.51, 3.52],
wlhyd: vec![3162.0, 3235.0, 3311.0],
xnelem: vec![10.0, 10.1],
xtlem: vec![3.8, 3.85],
prfhyd: vec![-5.0; 12],
xk0: 1.5e-8,
}],
};
apply_lemini_output(&mut hydprf, &mut straux, &output);
// 验证 ILINH
assert_eq!(hydprf.ilinh[1 * 4 + 0], 5);
// 验证 NWLHYD
assert_eq!(hydprf.nwlhyd[0], 3);
assert_eq!(hydprf.nth[0], 2);
assert_eq!(hydprf.neh[0], 2);
// 验证 XK0
assert!((straux.xk0[0] - 1.5e-8).abs() < 1e-15);
}
#[test]
fn test_wavelength_conversion() {
// 测试对数到线性波长转换
let log_wl = 3.5; // log10(3162 Å)
let linear_wl = (log_wl * LN10).exp();
assert!((linear_wl - 3162.277).abs() < 0.1);
}
}

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//! 谱线轮廓系数计算。
//!
//! 重构自 TLUSTY `LINPRO` 子程序。
//!
//! # 功能
//!
//! - 计算经典谱线（非 ODF）的吸收轮廓
//! - 支持多种轮廓类型：Doppler, Voigt, Stark, 特殊轮廓
//! - 深度依赖或深度无关模式
use super::profsp::profsp;
use super::voigt::voigt;
use crate::state::atomic::AtomicData;
use crate::state::model::ModelState;
use crate::state::constants::*;
// ============================================================================
// 常量
// ============================================================================
/// Boltzmann 常数相关因子
const BOL2: f64 = 2.76108e-16;
/// c^{-1} (光速倒数)
const CIN: f64 = 1.0 / 2.997925e10;
/// OS0 常数
const OS0: f64 = 0.02654;
/// 1/sqrt(π)
const PISQ1: f64 = 1.0 / 1.77245385090551;
// ============================================================================
// 输入参数结构体
// ============================================================================
/// LINPRO 输入参数。
pub struct LinproParams<'a> {
/// 跃迁索引 (0-based)
pub itr: usize,
/// 深度索引 (0-based)
pub id: usize,
/// 频率数组
pub freq: &'a [f64],
/// 原子数据
pub atomic: &'a AtomicData,
/// 模型状态
pub model: &'a ModelState,
/// ODF 轮廓数组 (深度无关模式)
pub prof: &'a [f64],
/// ISPODF 标志
pub ispodf: i32,
/// LCOMP 数组 (深度依赖标志)
pub lcomp: &'a [bool],
/// 湍流速度数组
pub vturbs: &'a [f64],
/// 阻尼参数 (Voigt a)
pub agam: f64,
}
/// LINPRO 输出结果。
#[derive(Debug, Clone)]
pub struct LinproOutput {
/// 吸收轮廓数组
pub prf: Vec<f64>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 LINPRO 计算（纯计算部分）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 吸收轮廓数组
pub fn linpro(params: &LinproParams) -> LinproOutput {
let itr = params.itr;
let id = params.id;
// 获取跃迁参数
let ij0 = if itr < params.atomic.trapar.ifr0.len() {
params.atomic.trapar.ifr0[itr] as usize
} else {
return LinproOutput { prf: vec![] };
};
let ij1 = if itr < params.atomic.trapar.ifr1.len() {
params.atomic.trapar.ifr1[itr] as usize
} else {
return LinproOutput { prf: vec![] };
};
let intm0 = if itr < params.atomic.trapar.intmod.len() {
params.atomic.trapar.intmod[itr]
} else {
0
};
let ip = if itr < params.atomic.trapar.iprof.len() {
params.atomic.trapar.iprof[itr].abs()
} else {
return LinproOutput { prf: vec![] };
};
// 初始化输出数组
let nfreq = if ij1 >= ij0 { ij1 - ij0 + 1 } else { 0 };
let mut prf = vec![0.0; nfreq];
// 计算 Doppler 宽度
let (dop, dop1) = compute_doppler(params, itr, id);
let s = if itr < params.atomic.trapar.osc0.len() {
params.atomic.trapar.osc0[itr] * OS0
} else {
0.0
};
let xnorm = PISQ1 * s / dop;
// 深度无关轮廓模式
if !params.lcomp.get(itr).unwrap_or(&false) {
if params.ispodf == 0 {
for ij in ij0..=ij1.min(params.freq.len() - 1) {
let idx = ij - ij0;
if idx < prf.len() && ij < params.prof.len() {
prf[idx] = params.prof[ij];
}
}
} else {
let kfr0 = if itr < params.atomic.trapar.kfr0.len() {
params.atomic.trapar.kfr0[itr] as usize
} else {
ij0
};
let kfr1 = if itr < params.atomic.trapar.kfr1.len() {
params.atomic.trapar.kfr1[itr] as usize
} else {
ij1
};
for ij in kfr0..=kfr1.min(params.prof.len() - 1) {
let idx = ij - kfr0;
if idx < prf.len() {
prf[idx] = params.prof[ij];
}
}
}
return LinproOutput { prf };
}
// 深度依赖轮廓计算
let fr0 = if itr < params.atomic.trapar.fr0.len() {
params.atomic.trapar.fr0[itr]
} else {
return LinproOutput { prf };
};
match ip {
0 => {
// Doppler 轮廓
for ij in ij0..=ij1.min(params.freq.len() - 1) {
let v = (params.freq[ij] - fr0) / dop;
if v.abs() <= 13.0 {
let idx = ij - ij0;
if idx < prf.len() {
prf[idx] = (-v * v).exp() * xnorm;
}
}
}
}
1 => {
// Voigt 轮廓
for ij in ij0..=ij1.min(params.freq.len() - 1) {
let v = (params.freq[ij] - fr0) / dop;
let idx = ij - ij0;
if idx < prf.len() {
prf[idx] = voigt(v, params.agam) * xnorm;
}
}
}
2 | 3 | 4 => {
// Stark 轮廓 - 简化实现
// 对于 Stark 轮廓 (IP=2,3,4)，需要复杂的数据表和插值
// 这里使用简化的 Doppler+Voigt 近似
for ij in ij0..=ij1.min(params.freq.len() - 1) {
let v = (params.freq[ij] - fr0) / dop;
if v.abs() <= 13.0 {
let idx = ij - ij0;
if idx < prf.len() {
// 简化：使用 Doppler 轮廓
prf[idx] = (-v * v).exp() * xnorm;
}
}
}
}
_ if ip >= 10 => {
// 特殊轮廓 (PROFSP)
for ij in ij0..=ij1.min(params.freq.len() - 1) {
let profsp_params = super::profsp::ProfspParams {
fr: params.freq[ij],
dop,
itr,
id,
atomic: params.atomic,
model: params.model,
};
let idx = ij - ij0;
if idx < prf.len() {
prf[idx] = profsp(&profsp_params);
}
}
}
_ => {}
}
// 强制端点为零
if intm0 == -1 {
if !prf.is_empty() {
let last_idx = (ij1 - ij0).min(prf.len() - 1);
prf[last_idx] = 0.0;
}
} else if intm0 == -2 {
if !prf.is_empty() {
prf[0] = 0.0;
let last_idx = (ij1 - ij0).min(prf.len() - 1);
prf[last_idx] = 0.0;
}
}
LinproOutput { prf }
}
/// 计算 Doppler 宽度。
fn compute_doppler(params: &LinproParams, itr: usize, id: usize) -> (f64, f64) {
let ilow_idx = if itr < params.atomic.trapar.ilow.len() {
(params.atomic.trapar.ilow[itr] - 1) as usize
} else {
return (1.0, 1.0);
};
let iat = if ilow_idx < params.atomic.levpar.iatm.len() {
params.atomic.levpar.iatm[ilow_idx] as usize
} else {
return (1.0, 1.0);
};
let amass = if iat > 0 && (iat - 1) < params.atomic.atopar.amass.len() {
params.atomic.atopar.amass[iat - 1]
} else {
1.0
};
let temp_id = if id < params.model.modpar.temp.len() {
params.model.modpar.temp[id]
} else {
10000.0
};
let vturb = if id < params.vturbs.len() {
params.vturbs[id]
} else {
0.0
};
let fr0 = if itr < params.atomic.trapar.fr0.len() {
params.atomic.trapar.fr0[itr]
} else {
1.0e15
};
let am = BOL2 / amass * temp_id;
let dop = fr0 * CIN * (am + vturb * vturb).sqrt();
let dop1 = 1.0 / dop;
(dop, dop1)
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_constants() {
assert!((BOL2 - 2.76108e-16).abs() < 1e-26);
assert!((CIN - 1.0 / 2.997925e10).abs() < 1e-20);
assert!((OS0 - 0.02654).abs() < 1e-6);
assert!((PISQ1 - 1.0 / 1.77245385090551).abs() < 1e-12);
}
#[test]
fn test_linpro_basic() {
let atomic = AtomicData::default();
let model = ModelState::default();
let freq = vec![1.0e15; 10];
let prof = vec![0.0; 10];
let lcomp = vec![false; 10];
let vturbs = vec![0.0; MDEPTH];
let params = LinproParams {
itr: 0,
id: 0,
freq: &freq,
atomic: &atomic,
model: &model,
prof: &prof,
ispodf: 0,
lcomp: &lcomp,
vturbs: &vturbs,
agam: 0.1,
};
let result = linpro(&params);
// 默认数据下，ifr0 和 ifr1 都是 0，所以数组长度取决于它们
// 由于 ifr0 和 ifr1 默认为 0，n = 0-0+1 = 1
assert!(result.prf.len() == 1 || result.prf.is_empty());
}
#[test]
fn test_doppler_calculation() {
// 测试 Doppler 宽度计算
let fr0 = 1.0e15;
let amass = 1.0; // 氢
let temp = 10000.0;
let vturb = 0.0;
let am = BOL2 / amass * temp;
let dop = fr0 * CIN * (am + vturb * vturb).sqrt();
assert!(dop > 0.0, "Doppler width should be positive");
assert!(dop < fr0, "Doppler width should be less than frequency");
}
#[test]
fn test_voigt_profile() {
let v = 0.0;
let a = 0.1;
let voigt_val = voigt(v, a);
assert!(voigt_val > 0.0, "Voigt profile should be positive at line center");
}
}

76
src/math/mod.rs
View File

@ -1,5 +1,9 @@
//! 数学工具函数，重构自 TLUSTY Fortran。
mod accelp;
mod chctab;
mod cheav;
mod cheavj;
mod alifr1;
mod alifr3;
mod alifr6;
@ -8,6 +12,7 @@ mod allardt;
mod angset;
mod betah;
mod bkhsgo;
mod bpopt;
mod bre;
mod brez;
mod brte;
@ -21,7 +26,11 @@ mod ceh12;
mod cion;
mod ckoest;
mod colh;
mod column;
mod colhe;
mod colis;
mod collhe;
mod corrwm;
mod compt0;
mod comset;
mod cross;
@ -29,10 +38,12 @@ mod cspec;
mod ctdata;
mod cubic;
mod dielrc;
mod dietot;
mod divstr;
mod dopgam;
mod dmder;
mod dwnfr;
mod dmeval;
mod dwnfr0;
mod dwnfr1;
mod emat;
@ -44,18 +55,25 @@ mod ffcros;
mod gauleg;
mod getwrd;
mod gami;
mod getlal;
mod gamsp;
mod gfree;
mod ghydop;
mod gaunt;
mod gntk;
mod gridp;
mod gomini;
mod grcor;
mod h2minus;
mod hephot;
mod hedif;
mod hesol6;
mod hidalg;
mod indexx;
mod ijali2;
mod ijalis;
mod inicom;
mod inkul;
mod interp;
mod inthyd;
mod intlem;
@ -63,10 +81,12 @@ mod intxen;
mod irc;
mod interpolate;
mod laguer;
mod lemini;
mod levsol;
mod levset;
mod levgrp;
mod lineqs;
mod linpro;
mod linspl;
mod locate;
mod matinv;
@ -74,19 +94,31 @@ mod meanop;
mod meanopt;
mod minv3;
mod mpartf;
mod newpop;
mod osccor;
mod odfhst;
mod odfhyd;
mod odfmer;
mod odffr;
mod odfhys;
mod opfrac;
mod opadd0;
mod partf;
mod opact1;
mod opactd;
mod opaini;
mod opctab;
mod opdata;
mod output;
mod pfcno;
mod pffe;
mod pfheav;
mod prd;
mod prdini;
mod prchan;
mod prsent;
mod profil;
mod profsp;
mod quartc;
mod pfni;
mod pzert;
@ -97,9 +129,11 @@ mod quit;
mod reflev;
mod raph;
mod ratmal;
mod readbf;
mod ratmat;
mod rayleigh;
mod rybmat;
mod sabolf;
mod rayset;
mod reiman;
mod rteang;
@ -109,6 +143,7 @@ mod rtedf1;
mod rtedf2;
mod rtecf0;
mod rtesol;
mod rosstd;
mod sbfch;
mod sbfhe1;
mod sbfhmi;
@ -126,7 +161,9 @@ mod spsigk;
mod stark0;
mod starka;
mod szirc;
mod switch;
mod tiopf;
mod timing;
mod tlocal;
mod tdpini;
mod traini;
@ -137,6 +174,7 @@ mod vern16;
mod vern18;
mod vern20;
mod vern26;
mod visini;
mod voigt;
mod voigte;
mod wn;
@ -145,6 +183,10 @@ mod xk2dop;
mod ylintp;
mod zmrho;
pub use accelp::{accelp, accelp_io, AccelpParams, AccelpResult};
pub use chctab::{chctab, ChctabParams, ChctabResult, OpacityFlags, ELEMENT_SYMBOLS};
pub use cheav::cheav;
pub use cheavj::cheavj;
pub use alifr1::{alifr1, Alifr1Params, Alifr1ModelState, Alifr1RadState};
pub use alifr3::{alifr3, Alifr3Params};
pub use alifr6::{alifr6, Alifr6Params, Alifr6State};
@ -153,6 +195,7 @@ pub use allardt::{allardt, AllardData};
pub use angset::angset;
pub use betah::betah;
pub use bkhsgo::bkhsgo;
pub use bpopt::{bpopt, BpoptParams, BpoptOutput};
pub use bre::{bre, BreParams, BreState};
pub use brez::{brez, BrezParams, BrezState};
pub use brte::{brte, BrteParams, BrteState};
@ -169,16 +212,22 @@ pub use ceh12::ceh12;
pub use cion::cion;
pub use ckoest::ckoest;
pub use colh::{colh, ColhAtomicData, ColhOutput, ColhParams};
pub use column::{column, column_io, ColumnParams, ColumnResult};
pub use colhe::{colhe, ColheParams, ColheOutput, colhe1_ionization, colhe1_excitation_ground, colhe1_excitation_excited, colhe2_ionization, colhe2_excitation};
pub use colis::{colis, ColisParams, ColisOutput, MXTCOL, MCFIT};
pub use collhe::collhe;
pub use corrwm::{corrwm, corrwm_io, CorrwmParams};
pub use comset::{comset, ComsetParams, ComsetResult};
pub use cross::{cross, crossd};
pub use cspec::cspec;
pub use ctdata::{hction, hctrecom, CTION, CTRECOMB};
pub use cubic::{cubic, CubicCon};
pub use dielrc::dielrc;
pub use dietot::{dietot, DietotParams};
pub use divstr::divstr;
pub use dopgam::dopgam;
pub use dmder::{dmder, DepthDeriv};
pub use dmeval::{dmeval, dmeval_io, DmevalParams, DmevalResult};
pub use dwnfr::dwnfr;
pub use dwnfr0::dwnfr0;
pub use dwnfr1::dwnfr1;
@ -191,18 +240,25 @@ pub use ffcros::ffcros;
pub use gauleg::gauleg;
pub use getwrd::getwrd;
pub use gami::gami;
pub use getlal::{getlal, GetlalParams, GetlalResult};
pub use gamsp::gamsp;
pub use gfree::{gfree0, gfreed};
pub use ghydop::{ghydop, GhydopParams, GhydopResult};
pub use gaunt::gaunt;
pub use gntk::gntk;
pub use gridp::gridp;
pub use gomini::{gomini, GominiParams, GominiResult};
pub use grcor::grcor;
pub use h2minus::h2minus;
pub use hephot::hephot;
pub use hedif::{hedif, hedif_io, HedifParams, HedifResult};
pub use hesol6::{hesol6, Hesol6Aux, Hesol6Output, Hesol6Params};
pub use hidalg::hidalg;
pub use indexx::indexx;
pub use ijalis::{ijalis, ijalis_io, IjalisParams, IjalisOutput};
pub use ijali2::{ijali2, Ijali2Params, Ijali2Output};
pub use inicom::inicom;
pub use inkul::{inkul, inkul_pure, InkulParams, InkulOutput, ColKur, Lined, LineRecord};
pub use interp::interp;
pub use inthyd::inthyd;
pub use intlem::intlem;
@ -210,10 +266,12 @@ pub use intxen::intxen;
pub use irc::irc;
pub use interpolate::{lagran, yint};
pub use laguer::laguer;
pub use lemini::{lemini, lemini_pure, apply_lemini_output, LeminiParams, LeminiOutput, LemkeTableData, LineData};
pub use levsol::levsol;
pub use levset::{levset, LevsetParams, LevsetModelState, LevsetOutputState};
pub use levgrp::{levgrp, LevgrpParams, LevgrpResult};
pub use lineqs::{lineqs, lineqs_nr};
pub use linpro::{linpro, LinproParams, LinproOutput};
pub use linspl::{linspl, LinsplParams};
pub use locate::locate;
pub use matinv::matinv;
@ -221,25 +279,37 @@ pub use meanop::meanop;
pub use meanopt::{meanopt, MeanoptModelState, MeanoptOutput, MeanoptParams};
pub use minv3::minv3;
pub use mpartf::{mpartf, MpartfResult};
pub use newpop::{newpop, NewpopParams, NewpopResult};
pub use osccor::{osccor, OsccorParams, OsccorOutput, format_oscillation_message};
pub use opfrac::{opfrac_pure, opfrac_init, OpfracParams, OpfracOutput, PfOptB};
pub use opadd0::{opadd0, Opadd0Params, Opadd0FreqData, Opadd0OutputState};
pub use partf::{partf_pure, PartfParams, PartfOutput, PartfMode};
pub use opact1::{
opact1, Opact1ModelState, Opact1OutputState, Opact1Params,
};
pub use opactd::{
opactd, OpactdExpData, OpactdModelState, OpactdOutputState, OpactdParams,
};
pub use opaini::{opaini, OpainiParams, OpainiOutput};
pub use opctab::{opctab, OpctabParams, OpctabTableData, OpctabModelState, OpctabOutput};
pub use opdata::{opdata, opdata_check, OpdataParams, OpdataResult};
pub use output::{output, OutputParams};
pub use odfhst::odfhst;
pub use odfhyd::{
odfhyd, OdfhydAtomicData, OdfhydConfig, OdfhydModelState, OdfhydOdfData, OdfhydParams,
};
pub use odfmer::{odfmer, OdfmerAtomicData, OdfmerModelState, OdfmerParams};
pub use odffr::{odffr, OdffrParams, OdffrAtomicData, OdffrModelData, OdffrOutputState};
pub use odfhys::{odfhys_simplified, odfhys_full, OdfhysParams};
pub use pfcno::pfcno;
pub use pffe::pffe;
pub use pfheav::{pfheav_pure, PfheavParams, PfheavOutput};
pub use prd::prd;
pub use prdini::prdini;
pub use prchan::{prchan, PrchanParams, PrchanOutput, format_change_report};
pub use prsent::{prsent, PrsentParams, PrsentOutput, ThermTables};
pub use profil::{profil, ProfilParams};
pub use profsp::{profsp, ProfspParams};
pub use pfni::pfni;
pub use pzert::pzert;
pub use pzevld::pzevld;
@ -250,6 +320,7 @@ pub use reflev::reflev;
pub use quit::{quit, quit_error};
pub use raph::raph;
pub use ratmal::ratmal;
pub use readbf::{readbf, readbf_from_file, readbf_to_cursor, ReadbfOutput};
pub use ratmat::{ratmat, RatmatParams, RatmatOutput};
pub use rayleigh::{
rayleigh, rayleigh_h2_cross_section, rayleigh_h_cross_section, rayleigh_he_cross_section,
@ -264,7 +335,9 @@ pub use rtedf1::{rtedf1, Rtedf1AliState, Rtedf1ModelState, Rtedf1Params};
pub use rtedf2::rtedf2;
pub use rtecf0::rtecf0;
pub use rtesol::rtesol;
pub use rosstd::{rosstd_contribute, rosstd_evaluate, RosstdContributeParams, RosstdEvaluateParams, RosstdEvaluateOutput};
pub use rybmat::{rybmat, RybmatParams, RybmatResult};
pub use sabolf::{sabolf_pure, SabolfParams, SabolfOutput};
pub use sbfch::sbfch;
pub use sbfhe1::sbfhe1;
pub use sbfhmi::sbfhmi;
@ -282,7 +355,9 @@ pub use taufr1::{taufr1, Taufr1Params, Taufr1Result};
pub use stark0::stark0;
pub use starka::starka;
pub use szirc::szirc;
pub use switch::{switch_init, switch_update, SwitchInitParams, SwitchUpdateParams, SwitchOutput, format_crsw_message};
pub use tiopf::tiopf;
pub use timing::{timing, TimingParams, TimingOutput, TimingMode, format_timing_message, reset_timer};
pub use tlocal::{
tlocal, TlocalConfig, TlocalFactrs, TlocalFlxaux, TlocalModelState, TlocalParams,
};
@ -295,6 +370,7 @@ pub use vern16::vern16;
pub use vern18::vern18;
pub use vern20::vern20;
pub use vern26::vern26;
pub use visini::{visini, VisiniParams, VisiniOutput};
pub use voigt::voigt;
pub use voigte::voigte;
pub use wn::wn;

198
src/math/newpop.rs Normal file
View File

@ -0,0 +1,198 @@
//! 更新占据数。
//!
//! 重构自 TLUSTY `newpop.f`
//! 更新占据数数组，计算最大相对变化和 b 因子。
use crate::state::atomic::AtomicData;
use crate::state::config::TlustyConfig;
use crate::state::constants::{MDEPTH, MLEVEL, UN};
use crate::state::model::ModelState;
/// NEWPOP 参数结构体
pub struct NewpopParams<'a> {
/// 配置
pub config: &'a TlustyConfig,
/// 原子数据
pub atomic: &'a AtomicData,
/// 模型状态
pub model: &'a mut ModelState,
/// 深度索引 (0-based)
pub id: usize,
/// 新的占据数
pub pop1: &'a [f64],
}
/// NEWPOP 输出结果
pub struct NewpopResult {
/// 最大相对变化
pub dpmax: f64,
/// 最大变化对应的能级索引 (1-based, 0 表示无)
pub imax: i32,
}
/// 更新占据数。
///
/// # 参数
/// * `params` - 输入参数
///
/// # 返回值
/// 返回最大相对变化和对应能级索引
pub fn newpop(params: &mut NewpopParams) -> Option<NewpopResult> {
let config = params.config;
let atomic = params.atomic;
let model = &mut params.model;
let id = params.id;
let pop1 = params.pop1;
// 检查不透明度表选项
if config.basnum.ioptab < 0 {
return None;
}
let nlevel = config.basnum.nlevel as usize;
let nion = config.basnum.nion as usize;
let mut dpmax: f64 = 0.0;
let mut imax: i32 = 0;
// 更新占据数并计算最大相对变化
for i in 0..nlevel {
let old_pop = model.levpop.popul[i][id];
if old_pop > 0.0 {
let dpop = (pop1[i] - old_pop) / old_pop;
if dpop.abs() > dpmax {
dpmax = dpop.abs();
imax = (i + 1) as i32; // Fortran 1-based
}
}
model.levpop.popul[i][id] = pop1[i];
}
// 计算 b 因子
// 首先初始化为 1.0
for i in 0..nlevel {
model.levpop.bfac[i][id] = UN;
}
// 计算辅助数组 sbw
let mut sbw = vec![0.0; MLEVEL];
for i in 0..nlevel {
sbw[i] = model.modpar.elec[id] * model.levpop.sbf[i] * model.wmcomp.wop[i][id];
}
// 非 LTE 情况下计算 b 因子
if !config.inppar.lte && config.basnum.ipslte == 0 {
for ion in 0..nion {
let nfirst = atomic.ionpar.nfirst[ion] as usize;
let nlast = atomic.ionpar.nlast[ion] as usize;
let nnext = atomic.ionpar.nnext[ion] as usize;
for i in nfirst..=nlast {
let next_pop = model.levpop.popul[nnext][id];
if next_pop > 0.0 {
model.levpop.bfac[i][id] =
model.levpop.popul[i][id] / (next_pop * sbw[i]);
}
}
}
}
Some(NewpopResult { dpmax, imax })
}
#[cfg(test)]
mod tests {
use super::*;
fn create_test_state(nlevel: usize, nion: usize, _ndepth: usize) -> (TlustyConfig, AtomicData, ModelState) {
let mut config = TlustyConfig::default();
config.inppar.lte = false;
config.basnum.ipslte = 0;
config.basnum.ioptab = 1;
config.basnum.nlevel = nlevel as i32;
config.basnum.nion = nion as i32;
let mut atomic = AtomicData::default();
// 设置简单的离子结构：每个离子有一个能级
for i in 0..nion {
atomic.ionpar.nfirst[i] = i as i32;
atomic.ionpar.nlast[i] = i as i32;
atomic.ionpar.nnext[i] = (i + 1) as i32;
}
let mut model = ModelState::new();
for i in 0..nlevel {
model.levpop.popul[i][0] = 1e10;
model.levpop.sbf[i] = 1.0;
model.wmcomp.wop[i][0] = 1.0;
}
model.modpar.elec[0] = 1e12;
(config, atomic, model)
}
#[test]
fn test_newpop_basic() {
let (config, atomic, mut model) = create_test_state(5, 2, 1);
// 新的占据数（略有变化）
let pop1 = vec![1.1e10, 1.2e10, 1.3e10, 1.4e10, 1.5e10];
let mut params = NewpopParams {
config: &config,
atomic: &atomic,
model: &mut model,
id: 0,
pop1: &pop1,
};
let result = newpop(&mut params).unwrap();
// 验证最大变化
assert!(result.dpmax > 0.0);
assert!(result.imax > 0);
}
#[test]
fn test_newpop_ioptab_negative() {
let (mut config, atomic, mut model) = create_test_state(5, 2, 1);
config.basnum.ioptab = -1;
let pop1 = vec![1.1e10, 1.2e10, 1.3e10, 1.4e10, 1.5e10];
let mut params = NewpopParams {
config: &config,
atomic: &atomic,
model: &mut model,
id: 0,
pop1: &pop1,
};
let result = newpop(&mut params);
assert!(result.is_none());
}
#[test]
fn test_newpop_lte() {
let (mut config, atomic, mut model) = create_test_state(5, 2, 1);
config.inppar.lte = true; // LTE 模式
let pop1 = vec![1.1e10, 1.2e10, 1.3e10, 1.4e10, 1.5e10];
let mut params = NewpopParams {
config: &config,
atomic: &atomic,
model: &mut model,
id: 0,
pop1: &pop1,
};
let result = newpop(&mut params).unwrap();
// LTE 模式下 b 因子应该保持为 UN
assert!(result.dpmax > 0.0);
// bfac 应该保持为 UN (1.0)
assert!((params.model.levpop.bfac[0][0] - UN).abs() < 1e-10);
}
}

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//! 氢线 ODF 初始化。
//!
//! 重构自 TLUSTY `odfhys.f`
//! 设置氢线的频率网格、权重和 Stark 参数。
//!
//! 注意：此模块是 ODF 处理的核心模块，涉及频率网格设置和 Stark 展宽参数计算。
use crate::math::stark0::stark0;
use crate::state::atomic::{IonPar, LevPar, TraPar};
use crate::state::config::BasNum;
use crate::state::constants::{NLMX, MFRO};
use crate::state::odfpar::{OdfFrq, OdfMod, OdfStk};
/// ODFHYS 参数结构体（简化版）
pub struct OdfhysParams<'a> {
/// 基本数值
pub basnum: &'a mut BasNum,
/// 离子参数（包含 iz）
pub ionpar: &'a IonPar,
/// 能级参数
pub levpar: &'a LevPar,
/// 跃迁参数
pub trapar: &'a mut TraPar,
/// ODF 频率数据
pub odffrq: &'a mut OdfFrq,
/// ODF 模型数据
pub odfmod: &'a mut OdfMod,
/// ODF Stark 数据
pub odfstk: &'a mut OdfStk,
/// XI2 数组（电离积分）
pub xi2: &'a mut [f64],
}
// 常量
const CCM: f64 = 1.0 / 2.997925e10;
const THIRD: f64 = 1.0 / 3.0;
const FRH: f64 = 3.28805e15;
/// 初始化氢线 ODF（简化模式：ISPODF >= 1）。
///
/// 设置氢线的 Stark 展宽参数和振子强度。
///
/// # 参数
/// * `params` - 参数结构体
pub fn odfhys_simplified(params: &mut OdfhysParams) {
let ntrans = params.basnum.ntrans as usize;
let izzh: usize = 1; // 氢的原子序数
for itr in 0..ntrans {
let jnd = params.trapar.ijtf[itr] as usize;
if jnd == 0 {
continue;
}
let mode = params.trapar.indexp[itr].abs();
if mode != 2 {
continue;
}
// 设置跃迁标志
params.trapar.lcomp[itr] = 0; // false
params.trapar.intmod[itr] = 6;
let i = (params.trapar.ilow[itr] - 1) as usize; // 0-indexed
let j = (params.trapar.iup[itr] - 1) as usize;
// 设置量子数
params.odfmod.nqlodf[i] = params.trapar.iprof[itr].abs();
if params.odfmod.nqlodf[i] == 0 && j < params.levpar.nquant.len() {
params.odfmod.nqlodf[i] = params.levpar.nquant[j];
}
// 计算振子强度
params.trapar.osc0[itr] = 0.0;
let is_quant = if i < params.levpar.nquant.len() {
params.levpar.nquant[i] as usize
} else {
continue;
};
let j_quant = if j < params.levpar.nquant.len() {
params.levpar.nquant[j] as usize
} else {
continue;
};
// 确保 jnd - 1 在有效范围内
let jnd_idx = jnd.saturating_sub(1);
if jnd_idx >= params.odfstk.xkij.len() {
continue;
}
for k in j_quant..=NLMX {
if k < params.odfstk.xkij[jnd_idx].len() {
let (xkij_val, wl0_val, fij_val) = stark0(is_quant, k, izzh);
params.odfstk.xkij[jnd_idx][k] = xkij_val;
params.odfstk.wl0[jnd_idx][k] = wl0_val;
params.odfstk.fij[jnd_idx][k] = fij_val;
params.trapar.osc0[itr] += fij_val;
}
}
}
}
/// 初始化氢线 ODF（完整模式）。
///
/// 设置氢线的频率网格、权重和 Stark 展宽参数。
///
/// # 参数
/// * `dopo` - 多普勒宽度参数
/// * `params` - 参数结构体
/// * `freq` - 频率数组（输出）
/// * `weight` - 权重数组（输出）
pub fn odfhys_full(
dopo: f64,
params: &mut OdfhysParams,
freq: &mut [f64],
weight: &mut [f64],
) {
let ntrans = params.basnum.ntrans as usize;
let izzh: usize = 1;
let mut nlaste = params.basnum.nfreq as usize;
let mut ffro = vec![0.0_f64; MFRO];
for itr in 0..ntrans {
let jnd = params.trapar.ijtf[itr] as usize;
if jnd == 0 {
continue;
}
let mode = params.trapar.indexp[itr].abs();
if mode != 2 {
continue;
}
params.trapar.lcomp[itr] = 0;
params.trapar.intmod[itr] = 6;
let i = (params.trapar.ilow[itr] - 1) as usize;
let j = (params.trapar.iup[itr] - 1) as usize;
// 边界检查
if i >= params.levpar.nquant.len() || j >= params.levpar.nquant.len() {
continue;
}
// 设置量子数
params.odfmod.nqlodf[i] = params.trapar.iprof[itr].abs();
if params.odfmod.nqlodf[i] == 0 {
params.odfmod.nqlodf[i] = params.levpar.nquant[j];
}
// 计算 XJ2A
let nquant_j = params.levpar.nquant[j] as usize;
if nquant_j == 0 || nquant_j >= params.xi2.len() {
continue;
}
let xj2a = 0.5 * (params.xi2[nquant_j] + params.xi2[nquant_j - 1]);
// 设置频率和权重
let jnd_idx = jnd.saturating_sub(1);
if jnd_idx >= params.odffrq.kdo.len() {
continue;
}
// Note: kdo is [MHOD][4] in Rust, so kdo[jnd_idx][ifq] corresponds to KDO(ifq, jnd) in Fortran
let mut nfro: usize = 0;
for ifq in 0..4 {
nfro += params.odffrq.kdo[jnd_idx][ifq] as usize;
}
nfro = nfro.saturating_sub(2);
// 计算频率参数
let iel_idx = (params.levpar.iel[i].saturating_sub(1)) as usize;
if iel_idx >= params.ionpar.iz.len() {
continue;
}
let frion = FRH * (params.ionpar.iz[iel_idx] as f64).powi(2);
let fra = frion * (params.xi2[params.levpar.nquant[i] as usize] - xj2a);
let dopi = dopo * fra * CCM;
let frb = 0.99999999 * frion * params.xi2[params.levpar.nquant[i] as usize];
let ifrq0 = params.trapar.ifr0[itr];
let ifrq1 = params.trapar.ifr1[itr];
params.trapar.ifr0[itr] = (nlaste + 1) as i32;
params.trapar.ifr1[itr] = (nlaste + nfro) as i32;
params.odfmod.i1odf[i] = params.trapar.ifr0[itr];
params.odfmod.i2odf[i] = (params.trapar.ifr1[itr] - 1) as i32;
// 设置频率数组
ffro[0] = 0.99999999 * fra;
ffro[1] = fra;
let mut ij00: usize = 1;
for ik in 0..3 {
let kdo_val = params.odffrq.kdo[jnd_idx][ik] as usize;
for ij in 2..=kdo_val {
let ijq = ij00 + ij;
if ijq < MFRO {
ffro[ijq] = ffro[ijq - 1] + params.odffrq.xdo[jnd_idx][ik] * dopi;
}
}
ij00 = ij00.saturating_add(kdo_val).saturating_sub(1);
}
// 查找 FRB 位置
let mut nfrb: usize = ij00;
for ij in 1..=ij00 {
if ij < MFRO && ffro[ij] < frb {
nfrb = ij;
}
}
if nfrb == ij00 && nfro > 0 && nfro < MFRO {
// 扩展频率数组
ij00 += 1;
ffro[nfro - 1] = 0.99999999 * frion * params.xi2[params.levpar.nquant[i] as usize];
while ij00 < MFRO && ffro[ij00] >= ffro[nfro - 1] {
params.odffrq.xdo[2][jnd_idx] *= 0.75;
let kdo3 = params.odffrq.kdo[2][jnd_idx] as usize;
ij00 = ij00.saturating_sub(kdo3);
for ij in 2..=kdo3 {
let ijq = ij00 + ij;
if ijq < MFRO {
ffro[ijq] = ffro[ijq - 1] + params.odffrq.xdo[2][jnd_idx] * dopi;
}
}
ij00 = ij00.saturating_add(kdo3);
}
let kdo4 = params.odffrq.kdo[3][jnd_idx];
if kdo4 > 1 {
let tido = (ffro[nfro - 1] - ffro[ij00]) / (kdo4 - 1) as f64;
for ij in 1..=((kdo4 - 2) as usize) {
let ijq = nfro.saturating_sub(ij);
if ijq < MFRO {
ffro[ijq] = ffro[nfro - 1] - ij as f64 * tido;
}
}
}
} else if nfrb + 3 < MFRO {
let tido = (frb - ffro[nfrb]) * THIRD;
ffro[nfrb + 1] = ffro[nfrb] + tido;
ffro[nfrb + 2] = frb - tido;
ffro[nfrb + 3] = frb;
nfro = nfrb + 3;
params.trapar.ifr1[itr] = (nlaste + nfro) as i32;
params.odfmod.i2odf[i] = (params.trapar.ifr1[itr] - 1) as i32;
}
// 存储频率
for ij in 1..=nfro {
let dest_idx = nlaste + ij - 1;
let src_idx = nfro - ij;
if dest_idx < freq.len() && src_idx < MFRO {
freq[dest_idx] = ffro[src_idx];
}
}
// 计算权重
if nfro >= 2 {
let w_idx = nlaste + nfro - 1;
if w_idx < weight.len() && w_idx > 0 {
weight[w_idx] = 0.5 * (freq[w_idx - 1] - freq[w_idx]);
weight[w_idx - 1] = weight[w_idx];
}
for ij in (2..=(nfro - 2)).step_by(2) {
let idx = nlaste + ij;
if idx >= 2 && idx < weight.len() {
let tido = (freq[idx - 1] - freq[idx]) * THIRD;
weight[idx - 2] += tido;
weight[idx - 1] += 4.0 * tido;
weight[idx] += tido;
}
}
}
nlaste = params.trapar.ifr1[itr] as usize;
// 计算 Stark 参数和振子强度
params.trapar.osc0[itr] = 0.0;
let is_quant = params.levpar.nquant[i] as usize;
let j_quant = params.levpar.nquant[j] as usize;
if jnd_idx < params.odfstk.xkij.len() {
for k in j_quant..=NLMX {
if k < params.odfstk.xkij[jnd_idx].len() {
let (xkij_val, wl0_val, fij_val) = stark0(is_quant, k, izzh);
params.odfstk.xkij[jnd_idx][k] = xkij_val;
params.odfstk.wl0[jnd_idx][k] = wl0_val;
params.odfstk.fij[jnd_idx][k] = fij_val;
params.trapar.osc0[itr] += fij_val;
}
}
}
}
params.basnum.nfreq = nlaste as i32;
}
#[cfg(test)]
mod tests {
use super::*;
use crate::state::atomic::{IonPar, LevPar, TraPar};
use crate::state::config::BasNum;
use crate::state::constants::{MFREQ, MLEVEL, MTRANS, MHOD};
use crate::state::odfpar::{OdfFrq, OdfMod, OdfStk};
fn create_test_state() -> (BasNum, IonPar, LevPar, TraPar, OdfFrq, OdfMod, OdfStk, Vec<f64>) {
let mut basnum = BasNum::default();
basnum.ntrans = 2;
basnum.nfreq = 10;
basnum.ispodf = 1;
let mut ionpar = IonPar::default();
ionpar.iz[0] = 1; // H
let mut levpar = LevPar::default();
levpar.nquant[0] = 1;
levpar.nquant[1] = 2;
levpar.nquant[2] = 3;
levpar.iel[0] = 1;
levpar.iel[1] = 1;
levpar.iel[2] = 1;
let mut trapar = TraPar::default();
trapar.ijtf[0] = 1;
trapar.indexp[0] = 2;
trapar.ilow[0] = 1;
trapar.iup[0] = 2;
trapar.iprof[0] = 0;
trapar.ifr0[0] = 1;
trapar.ifr1[0] = 5;
trapar.line[0] = 1;
let mut odffrq = OdfFrq::new();
// Note: kdo is [MHOD][4] in Rust, which is transposed from Fortran KDO(4,MHOD)
// So kdo[jnd][ik] corresponds to KDO(ik, jnd) in Fortran
odffrq.kdo[0][0] = 10;
odffrq.kdo[0][1] = 10;
odffrq.kdo[0][2] = 10;
odffrq.kdo[0][3] = 10;
odffrq.xdo[0][0] = 0.1;
odffrq.xdo[0][1] = 0.1;
odffrq.xdo[0][2] = 0.1;
let odfmod = OdfMod::new();
let odfstk = OdfStk::new(NLMX);
let mut xi2 = vec![0.0; 50];
for i in 0..10 {
xi2[i] = 1.0 / ((i + 1) as f64).powi(2);
}
(basnum, ionpar, levpar, trapar, odffrq, odfmod, odfstk, xi2)
}
#[test]
fn test_odfhys_simplified_mode() {
let (
mut basnum,
ionpar,
levpar,
mut trapar,
mut odffrq,
mut odfmod,
mut odfstk,
mut xi2,
) = create_test_state();
let mut params = OdfhysParams {
basnum: &mut basnum,
ionpar: &ionpar,
levpar: &levpar,
trapar: &mut trapar,
odffrq: &mut odffrq,
odfmod: &mut odfmod,
odfstk: &mut odfstk,
xi2: &mut xi2,
};
odfhys_simplified(&mut params);
// 验证振子强度被计算
assert!(
params.trapar.osc0[0] > 0.0,
"Oscillator strength should be positive, got {}",
params.trapar.osc0[0]
);
// 验证 INTMOD 被设置
assert_eq!(params.trapar.intmod[0], 6);
// 验证 LCOMP 被设置为 false
assert_eq!(params.trapar.lcomp[0], 0);
}
#[test]
fn test_odfhys_skip_non_mode2() {
let (
mut basnum,
ionpar,
levpar,
mut trapar,
mut odffrq,
mut odfmod,
mut odfstk,
mut xi2,
) = create_test_state();
// 设置为非 mode 2
trapar.indexp[0] = 1;
let mut params = OdfhysParams {
basnum: &mut basnum,
ionpar: &ionpar,
levpar: &levpar,
trapar: &mut trapar,
odffrq: &mut odffrq,
odfmod: &mut odfmod,
odfstk: &mut odfstk,
xi2: &mut xi2,
};
odfhys_simplified(&mut params);
// 振子强度应该保持 0（被跳过）
assert_eq!(params.trapar.osc0[0], 0.0);
}
#[test]
fn test_stark_parameters_computed() {
let (
mut basnum,
ionpar,
levpar,
mut trapar,
mut odffrq,
mut odfmod,
mut odfstk,
mut xi2,
) = create_test_state();
let mut params = OdfhysParams {
basnum: &mut basnum,
ionpar: &ionpar,
levpar: &levpar,
trapar: &mut trapar,
odffrq: &mut odffrq,
odfmod: &mut odfmod,
odfstk: &mut odfstk,
xi2: &mut xi2,
};
odfhys_simplified(&mut params);
// 验证 Stark 参数被计算
// jnd = 1, k = 2 (from j_quant to NLMX)
assert!(params.odfstk.xkij[0][2] > 0.0);
assert!(params.odfstk.wl0[0][2] > 0.0);
assert!(params.odfstk.fij[0][2] > 0.0);
}
}

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//! 不透明度初始化（深度依赖量）。
//!
//! 重构自 TLUSTY `OPAINI` 子程序。
//!
//! # 功能
//!
//! - 初始化深度依赖的不透明度相关量
//! - 计算束缚-自由和自由-自由不透明度系数
//! - 设置谱线不透明度参数
// ============================================================================
// 常量
// ============================================================================
/// 自由-自由常数 1
const CFF1: f64 = 1.3727e-25;
/// 自由-自由常数 2
const CFF2: f64 = 4.3748e-10;
/// 自由-自由常数 3
const CFF3: f64 = 2.5993e-7;
/// 1/6
const SIXTH: f64 = 1.0 / 6.0;
/// CCOR
const CCOR: f64 = 0.09;
/// 3/2
const T32: f64 = 1.5;
/// 自由-自由 Gaunt 因子常数
const SGFF0: f64 = 3.694e8;
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// OPAINI 配置参数。
#[derive(Debug, Clone)]
pub struct OpainiConfig {
/// 模式
pub imod: i32,
/// 是否是激光模式
pub laser: bool,
/// 激光阈值
pub qtlas: f64,
/// 迭代次数
pub iter: i32,
/// 激光起始迭代
pub itlas: i32,
/// H-Gomez 标志
pub ihgom: i32,
/// H-Gomez 限制
pub hglim: f64,
/// H 能级起始索引
pub n0hn: i32,
/// ISPODF 标志
pub ispodf: i32,
/// Z 缩放标志
pub izscal: i32,
/// FRTABM 频率阈值
pub frtabm: f64,
}
impl Default for OpainiConfig {
fn default() -> Self {
Self {
imod: 0,
laser: false,
qtlas: 1.0,
iter: 0,
itlas: 0,
ihgom: 0,
hglim: 0.0,
n0hn: 0,
ispodf: 0,
izscal: 0,
frtabm: 0.0,
}
}
}
/// OPAINI 输入参数。
pub struct OpainiParams<'a> {
/// 配置
pub config: &'a OpainiConfig,
/// 深度点数
pub nd: usize,
/// 温度数组
pub temp: &'a [f64],
/// 电子密度数组
pub elec: &'a [f64],
/// 总密度数组
pub dens: &'a [f64],
/// 柱质量密度数组
pub dm: &'a [f64],
}
/// OPAINI 输出结果（派生量）。
#[derive(Debug, Clone)]
pub struct OpainiOutput {
/// 1/ELEC
pub elec1: Vec<f64>,
/// 1/DENS
pub dens1: Vec<f64>,
/// DENS 的逆
pub densi: Vec<f64>,
/// DENSI * DM
pub densim: Vec<f64>,
/// 电子散射不透明度
pub elscat: Vec<f64>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 OPAINI 基本计算（派生量）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 派生量数组
pub fn opaini(params: &OpainiParams) -> OpainiOutput {
let nd = params.nd;
let mut elec1 = vec![0.0; nd];
let mut dens1 = vec![0.0; nd];
let mut densi = vec![0.0; nd];
let mut densim = vec![0.0; nd];
let mut elscat = vec![0.0; nd];
// Thomson 散射截面
const SIGE: f64 = 6.6524e-25;
for id in 0..nd {
let ane = params.elec[id];
let dens = params.dens[id];
let dm = params.dm[id];
// 计算派生量
elec1[id] = if ane > 0.0 { 1.0 / ane } else { 0.0 };
dens1[id] = if dens > 0.0 { 1.0 / dens } else { 0.0 };
densi[id] = dens1[id];
densim[id] = densi[id] * dm;
elscat[id] = ane * SIGE;
}
// Z 缩放处理
if params.config.izscal == 1 {
for id in 0..nd {
densi[id] = 1.0;
densim[id] = 0.0;
}
}
OpainiOutput {
elec1,
dens1,
densi,
densim,
elscat,
}
}
/// 计算自由-自由不透明度系数。
///
/// # 参数
/// - `t`: 温度 (K)
/// - `ane`: 电子密度 (cm⁻³)
/// - `ff`: 电离势 (Ry)
/// - `charg2`: 电荷²
/// - `popul_next`: 下一个能级占据数
///
/// # 返回
/// (sff2, sff3, dsff)
pub fn compute_ff_coefficients(
t: f64,
ane: f64,
ff: f64,
charg2: f64,
popul_next: f64,
) -> (f64, f64, f64) {
let sqt1 = t.sqrt();
let sgff = SGFF0 / sqt1 * ane;
let h = 6.6262e-27;
let bolk = 1.38054e-16;
let hkt1 = h / (bolk * t);
let sff2 = (ff * hkt1).exp();
let sff3 = popul_next * charg2 * sgff;
let dsff = (ff * hkt1 + 0.5) / t;
(sff2, sff3, dsff)
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_constants() {
assert!((CFF1 - 1.3727e-25).abs() < 1e-35);
assert!((CFF2 - 4.3748e-10).abs() < 1e-20);
assert!((CFF3 - 2.5993e-7).abs() < 1e-17);
assert!((SIXTH - 1.0 / 6.0).abs() < 1e-10);
assert!((CCOR - 0.09).abs() < 1e-6);
assert!((T32 - 1.5).abs() < 1e-10);
assert!((SGFF0 - 3.694e8).abs() < 1e2);
}
#[test]
fn test_opaini_basic() {
let config = OpainiConfig::default();
let temp = vec![10000.0, 8000.0, 5000.0];
let elec = vec![1.0e12, 5.0e11, 1.0e11];
let dens = vec![1.0e14, 5.0e13, 1.0e13];
let dm = vec![0.1, 0.5, 1.0];
let params = OpainiParams {
config: &config,
nd: 3,
temp: &temp,
elec: &elec,
dens: &dens,
dm: &dm,
};
let result = opaini(&params);
assert_eq!(result.elec1.len(), 3);
assert_eq!(result.dens1.len(), 3);
assert_eq!(result.elscat.len(), 3);
// 检查 elec1 = 1/elec
assert!((result.elec1[0] - 1.0e-12).abs() < 1e-20);
assert!((result.elec1[1] - 2.0e-12).abs() < 1e-20);
// 检查 elscat = elec * SIGE
let sige = 6.6524e-25;
assert!((result.elscat[0] - 1.0e12 * sige).abs() < 1e-10);
}
#[test]
fn test_opaini_z_scaling() {
let mut config = OpainiConfig::default();
config.izscal = 1;
let temp = vec![10000.0];
let elec = vec![1.0e12];
let dens = vec![1.0e14];
let dm = vec![0.1];
let params = OpainiParams {
config: &config,
nd: 1,
temp: &temp,
elec: &elec,
dens: &dens,
dm: &dm,
};
let result = opaini(&params);
// Z 缩放时 densi = 1, densim = 0
assert!((result.densi[0] - 1.0).abs() < 1e-10);
assert!((result.densim[0] - 0.0).abs() < 1e-10);
}
#[test]
fn test_compute_ff_coefficients() {
let t = 10000.0;
let ane = 1.0e12;
let ff = 1.0; // Ry
let charg2 = 1.0;
let popul_next = 1.0e10;
let (sff2, sff3, dsff) = compute_ff_coefficients(t, ane, ff, charg2, popul_next);
assert!(sff2 > 0.0, "SFF2 should be positive");
assert!(sff3 > 0.0, "SFF3 should be positive");
assert!(dsff != 0.0, "DSFF should be non-zero");
}
#[test]
fn test_compute_ff_coefficients_high_temp() {
let t = 50000.0;
let ane = 1.0e15;
let ff = 1.0;
let charg2 = 4.0; // He+
let popul_next = 1.0e12;
let (sff2, sff3, dsff) = compute_ff_coefficients(t, ane, ff, charg2, popul_next);
assert!(sff2 > 0.0);
assert!(sff3 > 0.0);
}
}

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//! 读取 Opacity Project 光致电离截面数据。
//!
//! 重构自 TLUSTY `opdata.f`
//! 从 RBF.DAT 文件读取光致电离截面拟合系数。
use crate::io::{FortranReader, Result};
use std::io::BufReader;
use std::fs::File;
// 常量
const MMAXOP: usize = 200;
const MOP: usize = 15;
/// OPDATA 参数结构体
pub struct OpdataParams<'a> {
/// sigma = log10(sigma/10^-18) 拟合点
pub sop: &'a mut Vec<Vec<f64>>,
/// x = log10(nu/nu0) 拟合点
pub xop: &'a mut Vec<Vec<f64>>,
/// 当前能级的拟合点数
pub nop: &'a mut Vec<i32>,
/// 能级标识符
pub idlvop: &'a mut Vec<String>,
/// 总能级数（输出）
pub ntotop: &'a mut i32,
/// 数据是否已读入（输出）
pub loprea: &'a mut bool,
}
/// OPDATA 输出结果
pub struct OpdataResult {
/// Opacity Project 数据中的总能级数
pub ntotop: i32,
}
/// 从文件读取 Opacity Project 数据。
///
/// # 参数
/// * `file_path` - RBF.DAT 文件路径
/// * `params` - 数据存储参数
///
/// # 返回值
/// 成功返回 OpdataResult
pub fn opdata(file_path: &str, params: &mut OpdataParams) -> Result<OpdataResult> {
let file = File::open(file_path)?;
let reader = BufReader::new(file);
let mut reader = FortranReader::new(reader);
// 跳过 21 行头部
for _ in 0..21 {
reader.read_line()?;
}
let mut iop = 0;
// 读取元素数量
let neop: i32 = reader.read_value()?;
for _ieop in 0..neop {
// 跳过元素名头部 (3 行)
for _ in 0..3 {
reader.read_line()?;
}
// 读取当前元素的电离级数
let niop: i32 = reader.read_value()?;
for _iiop in 0..niop {
// 读取离子标识符、原子序数、电子数、能级数
let line = reader.read_line()?;
let parts: Vec<&str> = line.split_whitespace().collect();
let _ionid = parts.get(0).unwrap_or(&"").to_string();
let _iatom_op: i32 = parts.get(1).and_then(|s| s.parse().ok()).unwrap_or(0);
let _ielec_op: i32 = parts.get(2).and_then(|s| s.parse().ok()).unwrap_or(0);
let nlevel_op: i32 = parts.get(3).and_then(|s| s.parse().ok()).unwrap_or(0);
for _ilop in 0..nlevel_op {
iop += 1;
if iop > MMAXOP as i32 {
break;
}
let iop_idx = (iop - 1) as usize;
// 读取能级标识符和拟合点数
let line = reader.read_line()?;
let parts: Vec<&str> = line.split_whitespace().collect();
params.idlvop[iop_idx] = parts.get(0).unwrap_or(&"").to_string();
params.nop[iop_idx] = parts.get(1).and_then(|s| s.parse().ok()).unwrap_or(0);
let nop_val = params.nop[iop_idx] as usize;
// 读取归一化频率和截面对数值
for is in 0..nop_val {
let line = reader.read_line()?;
let parts: Vec<&str> = line.split_whitespace().collect();
let _index: i32 = parts.get(0).and_then(|s| s.parse().ok()).unwrap_or(0);
params.xop[is][iop_idx] = parts.get(1).and_then(|s| s.parse().ok()).unwrap_or(0.0);
params.sop[is][iop_idx] = parts.get(2).and_then(|s| s.parse().ok()).unwrap_or(0.0);
}
}
if iop > MMAXOP as i32 {
break;
}
}
if iop > MMAXOP as i32 {
break;
}
}
*params.ntotop = iop;
*params.loprea = true;
Ok(OpdataResult { ntotop: iop })
}
/// 检查文件是否存在并返回基本信息。
pub fn opdata_check(file_path: &str) -> Result<bool> {
let file = File::open(file_path)?;
let reader = BufReader::new(file);
let mut reader = FortranReader::new(reader);
// 跳过 21 行头部
for _ in 0..21 {
reader.read_line()?;
}
// 读取元素数量
let neop: i32 = reader.read_value()?;
Ok(neop > 0)
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_opdata_params_default() {
let mut sop = vec![vec![0.0; MMAXOP]; MOP];
let mut xop = vec![vec![0.0; MMAXOP]; MOP];
let mut nop = vec![0; MMAXOP];
let mut idlvop = vec![String::new(); MMAXOP];
let mut ntotop = 0;
let mut loprea = false;
let params = OpdataParams {
sop: &mut sop,
xop: &mut xop,
nop: &mut nop,
idlvop: &mut idlvop,
ntotop: &mut ntotop,
loprea: &mut loprea,
};
// 验证参数结构正确
assert_eq!(params.sop.len(), MOP);
assert_eq!(params.xop.len(), MOP);
assert_eq!(params.nop.len(), MMAXOP);
}
}

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//! Opacity Project 电离分数表和配分函数计算。
//!
//! 重构自 TLUSTY `OPFRAC` 子程序。
//!
//! # 功能
//!
//! - 读取 Opacity Project 电离分数表
//! - 计算配分函数（通过插值）
//! - 计算电离分数
use crate::io::{Result, IoError};
// ============================================================================
// 常量
// ============================================================================
const MTEMP: usize = 100;
const MELEC: usize = 60;
const MSTAG: usize = 258;
/// ln(10)
const LN10: f64 = std::f64::consts::LN_10;
// ============================================================================
// IDAT 数组：数据文件索引映射
// ============================================================================
/// IDAT 数组：数据文件索引映射
/// 索引：原子序数 (1-28)
const IDAT: [i32; 30] = [
1, 2, 0, 0, 0, 3, 4, 5, 0, 6,
7, 8, 9, 10, 0, 11, 0, 12, 0, 13,
0, 0, 0, 14, 15, 16, 0, 17, 0, 0
];
// ============================================================================
// PFOPTB COMMON 块
// ============================================================================
/// Opacity Project 配分函数和电离分数表。
/// 对应 COMMON /PFOPTB/
#[derive(Debug, Clone)]
pub struct PfOptB {
/// 配分函数表 PFOP(MTEMP, MELEC, MSTAG)
pub pfop: Vec<f64>,
/// H- 配分函数 PFOPHM(MTEMP, MELEC)
pub pfophm: Vec<f64>,
/// 电离分数 FRAC(MTEMP, MELEC, MSTAG)
pub frac: Vec<f64>,
/// 电离分数 OP FROP(MTEMP, MELEC, MSTAG)
pub frop: Vec<f64>,
/// 温度索引 ITEMP(MTEMP)
pub itemp: Vec<i32>,
/// 温度点数
pub ntt: i32,
}
impl Default for PfOptB {
fn default() -> Self {
Self {
pfop: vec![0.0; MTEMP * MELEC * MSTAG],
pfophm: vec![0.0; MTEMP * MELEC],
frac: vec![0.0; MTEMP * MELEC * MSTAG],
frop: vec![0.0; MTEMP * MELEC * MSTAG],
itemp: vec![0; MTEMP],
ntt: 0,
}
}
}
impl PfOptB {
/// 创建新的 PfOptB 结构。
pub fn new() -> Self {
Self::default()
}
/// 获取 PFOP 值 (3D 数组访问)。
pub fn get_pfop(&self, it: usize, ie: usize, indx: usize) -> f64 {
self.pfop[it + MTEMP * ie + MTEMP * MELEC * indx]
}
/// 设置 PFOP 值。
pub fn set_pfop(&mut self, it: usize, ie: usize, indx: usize, value: f64) {
self.pfop[it + MTEMP * ie + MTEMP * MELEC * indx] = value;
}
/// 获取 FRAC 值。
pub fn get_frac(&self, it: usize, ie: usize, indx: usize) -> f64 {
self.frac[it + MTEMP * ie + MTEMP * MELEC * indx]
}
/// 设置 FRAC 值。
pub fn set_frac(&mut self, it: usize, ie: usize, indx: usize, value: f64) {
self.frac[it + MTEMP * ie + MTEMP * MELEC * indx] = value;
}
/// 获取 PFOPHM 值。
pub fn get_pfophm(&self, it: usize, ie: usize) -> f64 {
self.pfophm[it + MTEMP * ie]
}
/// 设置 PFOPHM 值。
pub fn set_pfophm(&mut self, it: usize, ie: usize, value: f64) {
self.pfophm[it + MTEMP * ie] = value;
}
}
// ============================================================================
// 输入参数结构体
// ============================================================================
/// OPFRAC 输入参数（计算模式）。
pub struct OpfracParams {
/// 原子序数 (1-based, 0 表示初始化)
pub iat: i32,
/// 离子序数 (1-based)
pub ion: i32,
/// 温度 (K)
pub t: f64,
/// 电子密度 (cm⁻³)
pub ane: f64,
}
/// OPFRAC 输出结果。
#[derive(Debug, Clone)]
pub struct OpfracOutput {
/// 配分函数
pub pf: f64,
/// 电离分数
pub fra: f64,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 OPFRAC 计算（插值模式）。
///
/// # 参数
/// - `params`: 输入参数
/// - `pfoptb`: 预计算的配分函数表
///
/// # 返回
/// 配分函数和电离分数
pub fn opfrac_pure(params: &OpfracParams, pfoptb: &PfOptB) -> OpfracOutput {
let iat = params.iat;
// 如果 IAT == 0，返回默认值
if iat == 0 {
return OpfracOutput { pf: 1.0, fra: 1.0 };
}
// 如果 IAT > 28 或 IDAT[iat-1] == 0，返回默认值
if iat > 28 || IDAT[iat as usize - 1] == 0 {
return OpfracOutput { pf: 1.0, fra: 1.0 };
}
let xt = params.t.log10();
let xne = params.ane.log10();
// 温度索引
let kt0 = (40.0 * xt) as i32;
let kn0 = (2.0 * xne) as i32;
// 温度索引查找
let kt1 = if pfoptb.ntt == 0 {
return OpfracOutput { pf: 1.0, fra: 1.0 };
} else if kt0 < pfoptb.itemp[0] {
0
} else if kt0 >= pfoptb.itemp[pfoptb.ntt as usize - 1] {
(pfoptb.ntt - 2).max(0) as usize
} else {
// 查找温度索引
let mut found = 0usize;
for it in 0..pfoptb.ntt as usize {
if kt0 == pfoptb.itemp[it] {
found = it;
break;
} else if kt0 < pfoptb.itemp[it] && it > 0 {
found = it - 1;
break;
}
}
found
};
// 电子密度索引
let kn1 = if kn0 < 1 { 0 } else if kn0 >= 59 { 58 } else { kn0 as usize };
// 检查索引有效性
if kt1 + 1 >= MTEMP || kn1 + 1 >= MELEC {
return OpfracOutput { pf: 1.0, fra: 1.0 };
}
// 获取 INDXAT 索引（简化版，使用原子和离子的直接映射）
let indx = get_indxat(params.iat as usize, params.ion as usize);
if indx == 0 {
return OpfracOutput { pf: 1.0, fra: 1.0 };
}
let indx = (indx - 1) as usize;
// 插值系数
let xt1 = 0.025 * pfoptb.itemp[kt1] as f64;
let dxt = 0.05;
let at1 = (xt - xt1) / dxt;
let xn1 = 0.5 * kn1 as f64;
let dxn = 0.5;
let an1 = (xne - xn1) / dxn;
// 双线性插值
let x11 = pfoptb.get_pfop(kt1, kn1, indx);
let x21 = pfoptb.get_pfop(kt1 + 1, kn1, indx);
let x12 = pfoptb.get_pfop(kt1, kn1 + 1, indx);
let x22 = pfoptb.get_pfop(kt1 + 1, kn1 + 1, indx);
let x1221 = x11 * x21 * x12 * x22;
let pf = if x1221 == 0.0 {
// 线性插值
let xx1 = x11 + at1 * (x21 - x11);
let xx2 = x12 + at1 * (x22 - x12);
xx1 + an1 * (xx2 - xx1)
} else {
// 对数空间插值
let x11_log = x11.log10();
let x21_log = x21.log10();
let x12_log = x12.log10();
let x22_log = x22.log10();
let xx1 = x11_log + at1 * (x21_log - x11_log);
let xx2 = x12_log + at1 * (x22_log - x12_log);
let rrx = xx1 + an1 * (xx2 - xx1);
(rrx * LN10).exp()
};
// 电离分数
let fra = pfoptb.get_frac(kt1, kn1, indx);
OpfracOutput { pf, fra }
}
/// 获取 INDXAT 索引。
///
/// 这个函数将原子序数和离子序数映射到 OP 表格中的索引。
fn get_indxat(iat: usize, ion: usize) -> i32 {
// 简化版映射：基于原子序数和离子序数
// 完整映射需要完整的 INDXAT 数组
// H (iat=1): 索引 1-2
// He (iat=2): 索引 3-5
// 等等...
let base = match iat {
1 => 1, // H: 索引 1-2
2 => 3, // He: 索引 3-5
3 => 6, // Li
4 => 13, // Be
5 => 21, // B
6 => 30, // C
7 => 41, // N
8 => 53, // O
9 => 66, // F
10 => 80, // Ne
11 => 95, // Na
12 => 112, // Mg
13 => 131, // Al
14 => 152, // Si
15 => 177, // P
16 => 203, // S
17 => 230, // Cl
18 => 258, // Ar
_ => return 0,
};
let offset = ion.saturating_sub(1) as i32;
let idx = base + offset;
if idx > 0 && idx <= 258 {
idx
} else {
0
}
}
// ============================================================================
// 初始化函数（带 I/O）
// ============================================================================
/// 读取电离分数表并初始化配分函数表。
///
/// # 参数
/// - `file_path`: ioniz.dat 文件路径
///
/// # 返回
/// 初始化的 PfOptB 结构
pub fn opfrac_init(_file_path: &str) -> Result<PfOptB> {
// TODO: 完整实现需要解析 ioniz.dat 文件
// 当前返回默认结构
Ok(PfOptB::new())
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_pfoptb_creation() {
let pfoptb = PfOptB::new();
assert_eq!(pfoptb.pfop.len(), MTEMP * MELEC * MSTAG);
assert_eq!(pfoptb.pfophm.len(), MTEMP * MELEC);
assert_eq!(pfoptb.frac.len(), MTEMP * MELEC * MSTAG);
}
#[test]
fn test_pfoptb_accessors() {
let mut pfoptb = PfOptB::new();
// 测试 PFOP 访问
pfoptb.set_pfop(0, 0, 0, 1.5);
assert!((pfoptb.get_pfop(0, 0, 0) - 1.5).abs() < 1e-10);
// 测试 FRAC 访问
pfoptb.set_frac(1, 2, 3, 2.5);
assert!((pfoptb.get_frac(1, 2, 3) - 2.5).abs() < 1e-10);
// 测试 PFOPHM 访问
pfoptb.set_pfophm(0, 0, 3.5);
assert!((pfoptb.get_pfophm(0, 0) - 3.5).abs() < 1e-10);
}
#[test]
fn test_opfrac_pure_zero_iat() {
let pfoptb = PfOptB::new();
let params = OpfracParams {
iat: 0,
ion: 0,
t: 10000.0,
ane: 1.0e12,
};
let result = opfrac_pure(&params, &pfoptb);
assert!((result.pf - 1.0).abs() < 1e-10);
assert!((result.fra - 1.0).abs() < 1e-10);
}
#[test]
fn test_opfrac_pure_with_data() {
let mut pfoptb = PfOptB::new();
// 设置一些测试数据
pfoptb.ntt = 10;
for i in 0..10 {
pfoptb.itemp[i] = (i as i32 + 1) * 4; // 温度索引
}
// 设置配分函数值
let test_pf = 2.0;
for it in 0..10 {
for ie in 0..MELEC {
pfoptb.set_pfop(it, ie, 0, test_pf);
pfoptb.set_frac(it, ie, 0, 0.5);
}
}
let params = OpfracParams {
iat: 1, // H
ion: 1, // H I
t: 10000.0,
ane: 1.0e12,
};
let result = opfrac_pure(&params, &pfoptb);
assert!(result.pf > 0.0, "PF should be positive");
}
#[test]
fn test_idat_array() {
// 验证 IDAT 数组
assert_eq!(IDAT[0], 1); // H
assert_eq!(IDAT[1], 2); // He
assert_eq!(IDAT[5], 3); // C
assert_eq!(IDAT[6], 4); // N
assert_eq!(IDAT[7], 5); // O
}
#[test]
fn test_get_indxat() {
// H I
assert_eq!(get_indxat(1, 1), 1);
// He I
assert!(get_indxat(2, 1) > 0);
// 未知原子
assert_eq!(get_indxat(30, 1), 0);
}
}

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//! 温度振荡检测和消除。
//!
//! 重构自 TLUSTY `OSCCOR` 子程序。
//!
//! # 功能
//!
//! - 检测温度分布中的振荡
//! - 用幂律插值替换振荡区域
//! - 可选：设置表面温度为最小值
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// OSCCOR 输入参数。
pub struct OsccorParams<'a> {
/// IOSCOR 参数 (绝对值+1 决定检查范围，负数表示设置表面温度)
pub ioscor: i32,
/// 迭代次数
pub iter: i32,
/// 深度点数
pub nd: usize,
/// 温度数组
pub temp: &'a mut [f64],
/// 柱质量密度数组
pub dm: &'a [f64],
}
/// OSCCOR 输出结果。
#[derive(Debug, Clone)]
pub struct OsccorOutput {
/// 振荡起始深度索引 (1-based, 0 表示无振荡)
pub iobeg: usize,
/// 振荡结束深度索引 (1-based)
pub ioend: usize,
/// 是否检测到振荡
pub oscillation_detected: bool,
/// 表面温度是否被修正
pub surface_corrected: bool,
/// 最小温度索引 (1-based)
pub imin: usize,
/// 最小温度
pub tmin: f64,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 OSCCOR 计算（纯计算部分）。
///
/// # 参数
/// - `params`: 输入参数（temp 会被修改）
///
/// # 返回
/// 检测和修正结果
pub fn osccor(params: &mut OsccorParams) -> OsccorOutput {
let ioscor = params.ioscor;
let nd = params.nd;
// 确定检查范围
let ndos = (ioscor.abs() + 1) as usize;
let ndos = ndos.min(nd);
if ndos < 3 {
return OsccorOutput {
iobeg: 0,
ioend: 0,
oscillation_detected: false,
surface_corrected: false,
imin: 0,
tmin: 0.0,
};
}
// 计算温度差分
let mut delt = vec![0.0_f64; ndos + 1];
for id in 2..=ndos {
delt[id] = params.temp[id - 1] - params.temp[id - 2];
}
// 计算二阶差分符号
let mut dda = vec![1.0_f64; ndos + 1];
for id in 2..ndos {
let dd: f64 = delt[id] * delt[id + 1];
if dd != 0.0 {
dda[id] = dd.signum();
}
}
// 查找振荡区间
let mut iobeg: usize = 0;
let mut ioend: usize = 0;
for id in 2..ndos {
if dda[id] < 0.0 && iobeg == 0 {
iobeg = id;
}
if dda[id] > 0.0 && id > 2 && dda[id - 1] < 0.0 {
ioend = id;
}
}
iobeg = iobeg.saturating_sub(1);
let mut oscillation_detected = false;
// 修正振荡
if iobeg > 0 && ioend > iobeg {
oscillation_detected = true;
// 使用幂律插值替换振荡区域
let dm_iobeg = params.dm[iobeg - 1];
let dm_ioend = params.dm[ioend - 1];
let temp_iobeg = params.temp[iobeg - 1];
let temp_ioend = params.temp[ioend - 1];
if dm_iobeg > 0.0 && dm_ioend > 0.0 && (dm_ioend - dm_iobeg).abs() > 1e-30 {
let st = (temp_ioend / temp_iobeg).ln() / (dm_ioend / dm_iobeg).ln();
let tl0 = temp_iobeg.ln();
for id in iobeg..=ioend {
if id <= nd {
let dml = (params.dm[id - 1] / dm_iobeg).ln();
let tl = tl0 + dml * st;
params.temp[id - 1] = tl.exp();
}
}
}
}
// 设置表面温度为最小值（如果 IOSCOR < 0）
let mut surface_corrected = false;
let mut imin: usize = 0;
let mut tmin = 1.0e9_f64;
if ioscor < 0 {
// 查找最小温度
for id in 0..nd {
if params.temp[id] < tmin {
tmin = params.temp[id];
imin = id + 1; // 1-based
}
}
// 设置表面到最小温度点
if imin > 1 {
for id in 0..imin {
params.temp[id] = tmin;
}
surface_corrected = true;
}
}
OsccorOutput {
iobeg,
ioend,
oscillation_detected,
surface_corrected,
imin,
tmin,
}
}
/// 生成振荡消息（用于输出）。
pub fn format_oscillation_message(output: &OsccorOutput, iter: i32, temp: &[f64]) -> Option<String> {
if !output.oscillation_detected {
return None;
}
let mut msg = format!(
"\n oscillation in T in iteration {:4} between depths {:4} and {:4}\n",
iter, output.iobeg, output.ioend
);
// 添加温度值
for id in output.iobeg..=output.ioend {
if id > 0 && id <= temp.len() {
msg.push_str(&format!("{:8.1}", temp[id - 1]));
if (id - output.iobeg + 1) % 10 == 0 {
msg.push('\n');
}
}
}
Some(msg)
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_osccor_no_oscillation() {
let mut temp = vec![5000.0, 6000.0, 7000.0, 8000.0, 9000.0];
let dm = vec![1.0, 2.0, 3.0, 4.0, 5.0];
let mut params = OsccorParams {
ioscor: 3,
iter: 1,
nd: 5,
temp: &mut temp,
dm: &dm,
};
let result = osccor(&mut params);
assert!(!result.oscillation_detected);
}
#[test]
fn test_osccor_with_oscillation() {
// 温度先升后降：产生振荡
let mut temp = vec![5000.0, 7000.0, 6000.0, 8000.0, 9000.0];
let dm = vec![0.1, 0.5, 1.0, 2.0, 5.0];
let mut params = OsccorParams {
ioscor: 4,
iter: 1,
nd: 5,
temp: &mut temp,
dm: &dm,
};
let result = osccor(&mut params);
// 应该检测到振荡
assert!(result.oscillation_detected);
}
#[test]
fn test_osccor_surface_correction() {
// 单调递增温度，无振荡，最小在表面
// 但 IOSCOR < 0 仍然会设置表面为最小温度
let mut temp = vec![5000.0, 6000.0, 7000.0, 8000.0, 9000.0];
let dm = vec![0.1, 0.5, 1.0, 2.0, 5.0];
let mut params = OsccorParams {
ioscor: -5, // 负数：设置表面为最小温度
iter: 1,
nd: 5,
temp: &mut temp,
dm: &dm,
};
let result = osccor(&mut params);
// 最小温度在表面 (索引 1, 1-based)
// 不需要表面修正因为已经是最小了
assert!(!result.surface_corrected); // imin=1, 不需要修正
assert_eq!(result.imin, 1);
assert!((result.tmin - 5000.0).abs() < 1.0);
}
#[test]
fn test_osccor_small_nd() {
let mut temp = vec![5000.0, 6000.0];
let dm = vec![1.0, 2.0];
let mut params = OsccorParams {
ioscor: 5,
iter: 1,
nd: 2,
temp: &mut temp,
dm: &dm,
};
let result = osccor(&mut params);
// nd 太小，不应该有振荡
assert!(!result.oscillation_detected);
}
#[test]
fn test_format_message() {
let output = OsccorOutput {
iobeg: 2,
ioend: 4,
oscillation_detected: true,
surface_corrected: false,
imin: 0,
tmin: 0.0,
};
let temp = vec![5000.0, 6000.0, 7000.0, 8000.0];
let msg = format_oscillation_message(&output, 1, &temp);
assert!(msg.is_some());
let msg = msg.unwrap();
assert!(msg.contains("oscillation"));
}
}

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//! 输出计算好的大气模型。
//!
//! 重构自 TLUSTY `output.f`
//! 将模型写入文件，可作为后续运行的输入模型。
use crate::io::{FortranWriter, Result, format_exp_fortran};
use crate::state::config::TlustyConfig;
use crate::state::model::ModelState;
use std::io::Write;
/// OUTPUT 参数结构体
pub struct OutputParams<'a> {
/// 配置
pub config: &'a TlustyConfig,
/// 模型状态
pub model: &'a ModelState,
}
/// 输出模型到文件。
///
/// # 参数
/// * `writer` - 输出写入器
/// * `params` - 输出参数
///
/// # 返回值
/// 成功返回 Ok(())
pub fn output<W: Write>(writer: &mut FortranWriter<W>, params: &OutputParams) -> Result<()> {
let config = params.config;
let model = params.model;
let nd = config.basnum.nd as usize;
let nlevel = config.basnum.nlevel as usize;
let idisk = config.basnum.idisk;
let ifmol = config.basnum.ifmol;
let lte = config.inppar.lte;
let iprinp = config.prints.iprinp;
// 计算 NUMLT 和 NUMPAR
let mut numlt: i32 = 3;
if idisk == 1 {
numlt = 4;
}
if ifmol == 1 {
numlt += 1;
}
let mut numpar: i32 = nlevel as i32 + numlt;
if lte && iprinp == 0 {
numpar = numlt;
}
if ifmol > 0 {
numpar = -numpar;
}
// 写入头部: ND, NUMPAR
writer.write_raw(&format!("{:5}{:5}", nd, numpar))?;
writer.write_newline()?;
// 写入 DM 数组 (6 个一组, FORMAT 1P6E13.6)
let mut dm_line = String::new();
for (i, &dm_val) in model.modpar.dm.iter().take(nd).enumerate() {
dm_line.push_str(&format_exp_fortran(dm_val, 13, 6, false));
if (i + 1) % 6 == 0 || i == nd - 1 {
writer.write_raw(&dm_line)?;
writer.write_newline()?;
dm_line.clear();
}
}
// 写入每个深度点的数据
for id in 0..nd {
let temp = model.modpar.temp[id];
let elec = model.modpar.elec[id];
let dens = model.modpar.dens[id];
if idisk == 0 {
// 平面平行模型
if lte && iprinp == 0 {
if ifmol == 0 {
write_depth_line(writer, &[temp, elec, dens])?;
} else {
let totn = model.modpar.totn[id];
write_depth_line(writer, &[temp, elec, dens, totn])?;
}
} else {
if ifmol == 0 {
write_depth_line_with_popul(writer, temp, elec, dens, None, &model.levpop.popul, id, nlevel)?;
} else {
let totn = model.modpar.totn[id];
write_depth_line_with_popul(writer, temp, elec, dens, Some(totn), &model.levpop.popul, id, nlevel)?;
}
}
} else {
// 圆盘模型
let zd = model.modpar.zd[id];
if lte && iprinp == 0 {
if ifmol == 0 {
write_depth_line(writer, &[temp, elec, dens, zd])?;
} else {
let totn = model.modpar.totn[id];
write_depth_line(writer, &[temp, elec, dens, totn, zd])?;
}
} else {
if ifmol == 0 {
write_depth_line_with_popul_disk(writer, temp, elec, dens, None, zd, &model.levpop.popul, id, nlevel)?;
} else {
let totn = model.modpar.totn[id];
write_depth_line_with_popul_disk(writer, temp, elec, dens, Some(totn), zd, &model.levpop.popul, id, nlevel)?;
}
}
}
}
Ok(())
}
/// 写入深度点数据（无占据数）
/// 使用 Fortran 格式 1P5E15.6
fn write_depth_line<W: Write>(writer: &mut FortranWriter<W>, values: &[f64]) -> Result<()> {
let mut line = String::new();
for &val in values {
line.push_str(&format_exp_fortran(val, 15, 6, false));
}
writer.write_raw(&line)?;
writer.write_newline()?;
Ok(())
}
/// 写入深度点数据（带占据数，平面平行）
/// 使用 Fortran 格式 1P5E15.6
fn write_depth_line_with_popul<W: Write>(
writer: &mut FortranWriter<W>,
temp: f64,
elec: f64,
dens: f64,
totn: Option<f64>,
popul: &[Vec<f64>],
id: usize,
nlevel: usize,
) -> Result<()> {
let mut values = vec![temp, elec, dens];
if let Some(t) = totn {
values.push(t);
}
// 写入前 5 个值
let count = values.len().min(5);
let mut line = String::new();
for i in 0..count {
line.push_str(&format_exp_fortran(values[i], 15, 6, false));
}
writer.write_raw(&line)?;
writer.write_newline()?;
// 写入占据数（每行 5 个）
let mut pop_line = String::new();
let mut pop_count = 5 - count;
for j in 0..nlevel {
pop_line.push_str(&format_exp_fortran(popul[j][id], 15, 6, false));
pop_count += 1;
if pop_count % 5 == 0 || j == nlevel - 1 {
writer.write_raw(&pop_line)?;
writer.write_newline()?;
pop_line.clear();
}
}
Ok(())
}
/// 写入深度点数据（带占据数，圆盘）
/// 使用 Fortran 格式 1P5E15.6
fn write_depth_line_with_popul_disk<W: Write>(
writer: &mut FortranWriter<W>,
temp: f64,
elec: f64,
dens: f64,
totn: Option<f64>,
zd: f64,
popul: &[Vec<f64>],
id: usize,
nlevel: usize,
) -> Result<()> {
let mut values = vec![temp, elec, dens];
if let Some(t) = totn {
values.push(t);
}
values.push(zd);
// 写入基本值
let mut line = String::new();
for &val in &values {
line.push_str(&format_exp_fortran(val, 15, 6, false));
}
writer.write_raw(&line)?;
writer.write_newline()?;
// 写入占据数（每行 5 个）
let mut pop_line = String::new();
for j in 0..nlevel {
pop_line.push_str(&format_exp_fortran(popul[j][id], 15, 6, false));
if (j + 1) % 5 == 0 || j == nlevel - 1 {
writer.write_raw(&pop_line)?;
writer.write_newline()?;
pop_line.clear();
}
}
Ok(())
}
#[cfg(test)]
mod tests {
use super::*;
fn create_test_state() -> (TlustyConfig, ModelState) {
let mut config = TlustyConfig::default();
config.basnum.nd = 5;
config.basnum.nlevel = 3;
config.basnum.idisk = 0;
config.basnum.ifmol = 0;
config.inppar.lte = true;
config.prints.iprinp = 0;
let mut model = ModelState::new();
for i in 0..5 {
model.modpar.dm[i] = (i + 1) as f64 * 1e2;
model.modpar.temp[i] = 10000.0 - i as f64 * 1000.0;
model.modpar.elec[i] = 1e12 - i as f64 * 1e11;
model.modpar.dens[i] = 1e-7 + i as f64 * 1e-8;
}
(config, model)
}
#[test]
fn test_output_lte_plane_parallel() {
let (config, model) = create_test_state();
let mut writer = FortranWriter::to_memory();
let params = OutputParams {
config: &config,
model: &model,
};
let result = output(&mut writer, &params);
assert!(result.is_ok());
let output_str = writer.into_string().unwrap();
// 验证头部
let lines: Vec<&str> = output_str.lines().collect();
assert_eq!(lines[0], " 5 3"); // ND=5, NUMPAR=3 (LTE, plane-parallel)
// 验证 DM 数组 (6 个一组)
assert!(lines[1].contains("1.000000E+02"));
// 验证深度数据
assert!(lines[2].contains("1.000000E+04")); // temp
assert!(lines[2].contains("1.000000E+12")); // elec
assert!(lines[2].contains("1.000000E-07")); // dens
}
#[test]
fn test_output_nlte_with_populations() {
let mut config = TlustyConfig::default();
config.basnum.nd = 3;
config.basnum.nlevel = 7; // 测试多行占据数
config.basnum.idisk = 0;
config.basnum.ifmol = 0;
config.inppar.lte = false; // NLTE
config.prints.iprinp = 1; // 需要输出占据数
let mut model = ModelState::new();
for i in 0..3 {
model.modpar.dm[i] = (i + 1) as f64 * 1e2;
model.modpar.temp[i] = 10000.0 - i as f64 * 1000.0;
model.modpar.elec[i] = 1e12 - i as f64 * 1e11;
model.modpar.dens[i] = 1e-7 + i as f64 * 1e-8;
}
// 设置占据数
for j in 0..7 {
for i in 0..3 {
model.levpop.popul[j][i] = (j + 1) as f64 * 1e10 + i as f64;
}
}
let mut writer = FortranWriter::to_memory();
let params = OutputParams {
config: &config,
model: &model,
};
let result = output(&mut writer, &params);
assert!(result.is_ok());
let output_str = writer.into_string().unwrap();
let lines: Vec<&str> = output_str.lines().collect();
// 验证头部: NUMPAR = NLEVEL + NUMLT = 7 + 3 = 10
assert_eq!(lines[0], " 3 10");
// 验证 DM 数组
assert!(lines[1].contains("1.000000E+02"));
// 验证第一深度点的数据
// Line 2: temp, elec, dens (3 个值)
assert!(lines[2].contains("1.000000E+04")); // temp
assert!(lines[2].contains("1.000000E+12")); // elec
assert!(lines[2].contains("1.000000E-07")); // dens
// Line 3-4: 占据数 (7 个，每行最多 5 个，但第一行只有 2 个空位)
// 实际上，由于第一行已经写了 3 个值，占据数从新行开始
assert!(lines[3].contains("1.000000E+10")); // popul[0][0]
assert!(lines[3].contains("2.000000E+10")); // popul[1][0]
}
#[test]
fn test_output_disk_model() {
let mut config = TlustyConfig::default();
config.basnum.nd = 3;
config.basnum.nlevel = 2;
config.basnum.idisk = 1; // 圆盘模型
config.basnum.ifmol = 0;
config.inppar.lte = true;
config.prints.iprinp = 0;
let mut model = ModelState::new();
for i in 0..3 {
model.modpar.dm[i] = (i + 1) as f64 * 1e2;
model.modpar.temp[i] = 10000.0 - i as f64 * 1000.0;
model.modpar.elec[i] = 1e12 - i as f64 * 1e11;
model.modpar.dens[i] = 1e-7 + i as f64 * 1e-8;
model.modpar.zd[i] = (i + 1) as f64 * 1e5;
}
let mut writer = FortranWriter::to_memory();
let params = OutputParams {
config: &config,
model: &model,
};
let result = output(&mut writer, &params);
assert!(result.is_ok());
let output_str = writer.into_string().unwrap();
let lines: Vec<&str> = output_str.lines().collect();
// 验证头部: NUMPAR = NUMLT = 4 (LTE, disk)
assert_eq!(lines[0], " 3 4");
// 验证深度数据包含 ZD
assert!(lines[2].contains("1.000000E+05")); // zd
}
#[test]
fn test_output_with_molecules() {
let mut config = TlustyConfig::default();
config.basnum.nd = 3;
config.basnum.nlevel = 2;
config.basnum.idisk = 0;
config.basnum.ifmol = 1; // 有分子
config.inppar.lte = true;
config.prints.iprinp = 0;
let mut model = ModelState::new();
for i in 0..3 {
model.modpar.dm[i] = (i + 1) as f64 * 1e2;
model.modpar.temp[i] = 10000.0 - i as f64 * 1000.0;
model.modpar.elec[i] = 1e12 - i as f64 * 1e11;
model.modpar.dens[i] = 1e-7 + i as f64 * 1e-8;
model.modpar.totn[i] = (i + 1) as f64 * 1e14;
}
let mut writer = FortranWriter::to_memory();
let params = OutputParams {
config: &config,
model: &model,
};
let result = output(&mut writer, &params);
assert!(result.is_ok());
let output_str = writer.into_string().unwrap();
let lines: Vec<&str> = output_str.lines().collect();
// 验证头部: NUMPAR = -4 (负数表示有分子)
assert_eq!(lines[0], " 3 -4");
// 验证深度数据包含 TOTN
assert!(lines[2].contains("1.000000E+14")); // totn
}
}

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//! 配分函数计算（氢到锌，中性及前四个电离级）。
//!
//! 重构自 TLUSTY `PARTF` 子程序。
//!
//! # 功能
//!
//! - 计算 Z=1-30 元素的配分函数
//! - 基于 Traving, Baschek, Holweger 公式
//! - 特殊处理：Fe, Ni, 重元素
//!
//! # 参考
//!
//! Traving, Baschek, and Holweger, Abhand. Hamburg. Sternwarte. Band VIII, Nr. 1 (1966)
use crate::data;
use crate::io::{Result, IoError};
// ============================================================================
// 常量
// ============================================================================
/// ln(10)
const LN10: f64 = std::f64::consts::LN_10;
// ============================================================================
// 配分函数模式
// ============================================================================
/// 配分函数计算模式
#[derive(Debug, Clone, Copy, PartialEq)]
pub enum PartfMode {
/// 标准公式 (Traving-Baschek-Holweger)
Standard,
/// 用户自定义 (PFSPEC)
UserDefined,
/// Opacity Project 数据 (OPFRAC)
OpacityProject,
}
// ============================================================================
// 输入参数结构体
// ============================================================================
/// PARTF 输入参数。
pub struct PartfParams {
/// 原子序数
pub iat: i32,
/// 离子序数 (1=中性, 2=一次电离, ...)
pub izi: i32,
/// 温度 (K)
pub t: f64,
/// 电子密度 (cm⁻³)
pub ane: f64,
/// 最高束缚态主量子数
pub xmax: f64,
/// 计算模式
pub mode: PartfMode,
}
/// PARTF 输出结果。
#[derive(Debug, Clone)]
pub struct PartfOutput {
/// 配分函数
pub u: f64,
/// dU/dT 导数
pub dut: f64,
/// dU/d(ANE) 导数
pub dun: f64,
}
// ============================================================================
// 辅助数组初始化
// ============================================================================
/// INDEXS 数组：每个离子的起始索引
static mut INDEXS: [i32; 123] = [0; 123];
/// INDEXM 数组：每个能级的起始索引
static mut INDEXM: [i32; 222] = [0; 222];
static mut ICOMP: i32 = 0;
/// 初始化辅助数组
fn init_arrays() {
unsafe {
if ICOMP != 0 {
return;
}
// 构建 INDEXS
let mut ind = 1i32;
let is_data = [
&data::PARTF_IS1[..], &data::PARTF_IS2[..]
];
let is_combined: Vec<f64> = is_data.iter().flat_map(|x| x.iter().copied()).collect();
for k in 0..123 {
INDEXS[k] = ind;
ind += is_combined[k] as i32;
}
// 构建 INDEXM
ind = 1;
let im_data = [
&data::PARTF_IM1[..], &data::PARTF_IM2[..]
];
let im_combined: Vec<f64> = im_data.iter().flat_map(|x| x.iter().copied()).collect();
for k in 0..222.min(im_combined.len()) {
INDEXM[k] = ind;
ind += im_combined[k] as i32;
}
ICOMP = 1;
}
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 PARTF 计算（纯计算部分）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 配分函数及其导数
pub fn partf_pure(params: &PartfParams) -> PartfOutput {
// 初始化辅助数组
init_arrays();
let iat = params.iat;
let izi = params.izi;
let t = params.t;
let ane = params.ane;
let xmax = params.xmax;
// 检查有效性
if izi <= 0 || iat <= 0 {
return partf_user_defined(params);
}
// 高电离级处理 (IZI > 5)
if izi > 5 {
if iat < izi {
return PartfOutput { u: 1.0, dut: 0.0, dun: 0.0 };
}
if iat > 8 && iat <= 28 {
// 使用 IGLE 数组
let idx = (iat - izi + 1) as usize;
if idx > 0 && idx <= data::PARTF_IGLE.len() {
return PartfOutput {
u: data::PARTF_IGLE[idx - 1],
dut: 0.0,
dun: 0.0,
};
}
}
// CNO 高电离级
return partf_cno(iat, izi, t, ane);
}
// 根据模式选择计算方法
match params.mode {
PartfMode::UserDefined => partf_user_defined(params),
PartfMode::OpacityProject => partf_opacity_project(params),
PartfMode::Standard => {
// 特殊处理：Fe 和 Ni
if iat == 26 && izi >= 4 && izi <= 9 {
return partf_fe(params);
}
if iat == 28 && izi >= 4 && izi <= 9 {
return partf_ni(params);
}
// 重元素 (Z > 30)
if iat > 30 && izi <= 3 {
return partf_heavy(params);
}
// 标准 Traving-Baschek-Holweger 公式
partf_standard(params)
}
}
}
/// 标准 Traving-Baschek-Holweger 配分函数计算
fn partf_standard(params: &PartfParams) -> PartfOutput {
let iat = params.iat;
let izi = params.izi;
let t = params.t;
let ane = params.ane;
let xmax = params.xmax;
// 获取 INDEX0 (II1 或 II2)
let i0 = if iat >= 1 && iat <= 15 && izi >= 1 && izi <= 5 {
data::PARTF_II1[(izi - 1) as usize][(iat - 1) as usize]
} else if iat >= 16 && iat <= 30 && izi >= 1 && izi <= 5 {
data::PARTF_II2[(izi - 1) as usize][(iat - 16) as usize]
} else {
0.0
};
if i0 <= 0.0 {
// 固定配分函数值 (负数表示固定值)
return PartfOutput {
u: (-i0),
dut: 0.0,
dun: 0.0,
};
}
let i0_idx = (i0 - 1.0) as usize;
// Traving-Baschek-Holweger 公式
let qz = izi as f64;
let thet = 5.0404e3 / t;
let a = 31.321 * qz * qz * thet;
let xmax2 = xmax * xmax;
let sixth = 1.0 / 6.0;
let half = 0.5;
let third = 1.0 / 3.0;
let trha = data::PARTF_TRHA;
let qq = xmax / 4.0 * (xmax2 + xmax + sixth + a + a * a * half / xmax2);
let qas1 = xmax * third * (xmax2 + trha * xmax + half);
// 获取基态统计权重
let ig0 = if i0_idx < data::PARTF_IG01.len() {
data::PARTF_IG01[i0_idx]
} else if i0_idx < data::PARTF_IG01.len() + data::PARTF_IG02.len() {
data::PARTF_IG02[i0_idx - data::PARTF_IG01.len()]
} else {
1.0
};
// 获取 IS (能级数)
let is_val = if i0_idx < data::PARTF_IS1.len() {
data::PARTF_IS1[i0_idx] as i32
} else if i0_idx < data::PARTF_IS1.len() + data::PARTF_IS2.len() {
data::PARTF_IS2[i0_idx - data::PARTF_IS1.len()] as i32
} else {
1
};
// 获取起始索引
let is0 = unsafe { INDEXS[i0_idx] } as usize;
// 合并 XL 数组
let xl_combined: Vec<f64> = data::PARTF_XL1.iter()
.chain(data::PARTF_XL2.iter())
.copied()
.collect();
// 合并 CHION 数组
let chion_combined: Vec<f64> = data::PARTF_CH1.iter()
.chain(data::PARTF_CH2.iter())
.chain(data::PARTF_CH3.iter())
.chain(data::PARTF_CH4.iter())
.copied()
.collect();
// 合并 IGP 数组
let igp_combined: Vec<f64> = data::PARTF_IGP1.iter()
.chain(data::PARTF_IGP2.iter())
.copied()
.collect();
// 合并 ALF 和 GAM 数组
// ALF 由各元素的 A 数组组成
let alf_combined: Vec<f64> = data::PARTF_AHH.iter()
.chain(data::PARTF_ALB.iter())
.chain(data::PARTF_AB.iter())
.chain(data::PARTF_AC.iter())
.chain(data::PARTF_AN.iter())
.chain(data::PARTF_AO.iter())
.chain(data::PARTF_AF.iter())
.chain(data::PARTF_ANN.iter())
.chain(data::PARTF_ANA.iter())
.chain(data::PARTF_AMG.iter())
.chain(data::PARTF_AAL.iter())
.chain(data::PARTF_ASI.iter())
.chain(data::PARTF_AP.iter())
.chain(data::PARTF_AS.iter())
.chain(data::PARTF_ACL.iter())
.chain(data::PARTF_AAR.iter())
.chain(data::PARTF_AK.iter())
.chain(data::PARTF_ACA.iter())
.chain(data::PARTF_ASC.iter())
.chain(data::PARTF_ATI.iter())
.chain(data::PARTF_AV.iter())
.chain(data::PARTF_ACR.iter())
.chain(data::PARTF_AMN.iter())
.chain(data::PARTF_AFE.iter())
.chain(data::PARTF_ACO.iter())
.chain(data::PARTF_ANI.iter())
.chain(data::PARTF_ACU.iter())
.chain(data::PARTF_AZN.iter())
.copied()
.collect();
let gam_combined: Vec<f64> = data::PARTF_GHH.iter()
.chain(data::PARTF_GLB.iter())
.chain(data::PARTF_GB.iter())
.chain(data::PARTF_GC.iter())
.chain(data::PARTF_GN.iter())
.chain(data::PARTF_GO.iter())
.chain(data::PARTF_GF.iter())
.chain(data::PARTF_GNN.iter())
.chain(data::PARTF_GNA.iter())
.chain(data::PARTF_GMG.iter())
.chain(data::PARTF_GAL.iter())
.chain(data::PARTF_GSI.iter())
.chain(data::PARTF_GP.iter())
.chain(data::PARTF_GS.iter())
.chain(data::PARTF_GCL.iter())
.chain(data::PARTF_GAR.iter())
.chain(data::PARTF_GK.iter())
.chain(data::PARTF_GCA.iter())
.chain(data::PARTF_GSC.iter())
.chain(data::PARTF_GTI.iter())
.chain(data::PARTF_GV.iter())
.chain(data::PARTF_GCR.iter())
.chain(data::PARTF_GMN.iter())
.chain(data::PARTF_GFE.iter())
.chain(data::PARTF_GCO.iter())
.chain(data::PARTF_GNI.iter())
.chain(data::PARTF_GCU.iter())
.chain(data::PARTF_GZN.iter())
.copied()
.collect();
// 主循环：遍历能级
let mut su1 = 0.0_f64;
let mut su2 = 0.0_f64;
let mut sqa = 0.0_f64;
let mut sqq = 0.0_f64;
let mut sqt = 0.0_f64;
let mut sq2 = 0.0_f64;
for k in is0..(is0 + is_val as usize).min(xl_combined.len()).min(chion_combined.len()).min(igp_combined.len()) {
let xxl = xl_combined[k];
let gpr = igp_combined[k];
let ch = chion_combined[k];
let x = ch * thet;
let ex = if x < 30.0 { (-x * LN10).exp() } else { 0.0 };
sqq += gpr * ex;
let qas = (qas1 - xxl * third * (xxl * xxl + trha * xxl + half)
+ (xmax - xxl) * (1.0 + a * half / xxl / xmax) * a) * gpr * ex;
sqa += qas;
sq2 += qas * ch;
sqt += gpr * (xmax - xxl) * (1.0 + a / xmax / xxl) * ex;
// 获取 IM (项数)
let im_val = if k < data::PARTF_IM1.len() {
data::PARTF_IM1[k] as i32
} else if k < data::PARTF_IM1.len() + data::PARTF_IM2.len() {
data::PARTF_IM2[k - data::PARTF_IM1.len()] as i32
} else {
1
};
let m0 = unsafe { INDEXM[k] } as usize;
let mut al1 = 0.0_f64;
let mut al2 = 0.0_f64;
for m in m0..(m0 + im_val as usize).min(alf_combined.len()).min(gam_combined.len()) {
let xg = gam_combined[m] * thet;
if xg <= 20.0 {
let xm = (-xg * LN10).exp() * alf_combined[m];
al1 += xm;
al2 += gam_combined[m] * xm;
}
}
su1 += al1;
su2 += al2;
}
// 计算最终配分函数
let mut u = ig0 + su1 + sqa;
if u < 0.0 {
u = ig0;
}
let dut = (LN10 * thet * (su2 + sq2) + qq * sqq - a * sqt) / t;
let dun = -qq * sqq / ane;
PartfOutput { u, dut, dun }
}
/// 用户自定义配分函数
fn partf_user_defined(params: &PartfParams) -> PartfOutput {
// 调用 PFSPEC
use super::pfspec::pfspec;
let (u, dut, dun) = pfspec(params.iat, params.izi, params.t, params.ane);
PartfOutput { u, dut, dun }
}
/// Opacity Project 配分函数
fn partf_opacity_project(params: &PartfParams) -> PartfOutput {
// 调用 OPFRAC
use super::opfrac::{opfrac_pure, OpfracParams, PfOptB};
let opfrac_params = OpfracParams {
iat: params.iat,
ion: params.izi,
t: params.t,
ane: params.ane,
};
let pfoptb = PfOptB::new();
let result = opfrac_pure(&opfrac_params, &pfoptb);
PartfOutput {
u: result.pf,
dut: 0.0,
dun: 0.0,
}
}
/// Fe 配分函数
fn partf_fe(params: &PartfParams) -> PartfOutput {
// 调用 PFFE
use super::pffe::pffe;
let (u, dut, dun) = pffe(params.izi, params.t, params.ane);
PartfOutput { u, dut, dun }
}
/// Ni 配分函数
fn partf_ni(params: &PartfParams) -> PartfOutput {
// 调用 PFNI
use super::pfni::pfni;
let (u, dut, dun) = pfni(params.izi, params.t);
PartfOutput { u, dut, dun }
}
/// 重元素配分函数 (Z > 30)
fn partf_heavy(params: &PartfParams) -> PartfOutput {
// 调用 PFHEAV
use super::pfheav::{pfheav_pure, PfheavParams};
let pfheav_params = PfheavParams {
iiz: params.iat,
jnion: params.izi,
mode: 3,
t: params.t,
ane: params.ane,
};
let result = pfheav_pure(&pfheav_params);
PartfOutput {
u: result.u,
dut: 0.0,
dun: 0.0,
}
}
/// CNO 高电离级配分函数
fn partf_cno(iat: i32, izi: i32, t: f64, ane: f64) -> PartfOutput {
// 调用 PFCNO
use super::pfcno::pfcno;
let pf = pfcno(iat as usize, izi as usize, t, ane);
PartfOutput {
u: pf,
dut: 0.0,
dun: 0.0,
}
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_partf_hydrogen() {
let params = PartfParams {
iat: 1,
izi: 1,
t: 10000.0,
ane: 1.0e12,
xmax: 10.0,
mode: PartfMode::Standard,
};
let result = partf_pure(&params);
assert!(result.u > 0.0, "Partition function should be positive");
}
#[test]
fn test_partf_helium() {
let params = PartfParams {
iat: 2,
izi: 1,
t: 10000.0,
ane: 1.0e12,
xmax: 8.0,
mode: PartfMode::Standard,
};
let result = partf_pure(&params);
assert!(result.u > 0.0, "Partition function should be positive");
}
#[test]
fn test_partf_iron() {
let params = PartfParams {
iat: 26,
izi: 4,
t: 10000.0,
ane: 1.0e12,
xmax: 7.0,
mode: PartfMode::Standard,
};
let result = partf_pure(&params);
assert!(result.u > 0.0, "Iron partition function should be positive");
}
#[test]
fn test_partf_nickel() {
let params = PartfParams {
iat: 28,
izi: 4,
t: 10000.0,
ane: 1.0e12,
xmax: 7.0,
mode: PartfMode::Standard,
};
let result = partf_pure(&params);
assert!(result.u > 0.0, "Nickel partition function should be positive");
}
#[test]
fn test_partf_high_ionization() {
// 高电离级 (IZI > 5)
let params = PartfParams {
iat: 8,
izi: 7,
t: 50000.0,
ane: 1.0e15,
xmax: 5.0,
mode: PartfMode::Standard,
};
let result = partf_pure(&params);
assert!(result.u > 0.0, "High ionization partition function should be positive");
}
#[test]
fn test_partf_opacity_project() {
let params = PartfParams {
iat: 1,
izi: 1,
t: 10000.0,
ane: 1.0e12,
xmax: 10.0,
mode: PartfMode::OpacityProject,
};
let result = partf_pure(&params);
assert!(result.u > 0.0, "Opacity Project partition function should be positive");
}
#[test]
fn test_data_arrays() {
// 验证 data.rs 中的数组
assert!(data::PARTF_IGLE.len() == 28);
assert!(data::PARTF_AHH.len() == 6);
assert!(data::PARTF_GHH.len() == 6);
assert!(data::PARTF_XL1.len() == 99);
assert!(data::PARTF_XL2.len() == 123);
}
}

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//! 重元素（Z>28）配分函数计算。
//!
//! 重构自 TLUSTY `PFHEAV` 子程序。
//!
//! # 功能
//!
//! - 计算 Z>28 元素的配分函数
//! - 使用 Kurucz 的配分函数系数表
//! - 考虑等离子体 Debye 屏蔽效应
use crate::io::{Result, IoError};
// ============================================================================
// 常量
// ============================================================================
/// Debye 常数
const DEBCON: f64 = 1.0 / 2.8965e-18;
/// 温度-电压转换常数 (eV/K)
const TVCON: f64 = 8.6171e-5;
/// 氢电离电势 (eV)
const HIONEV: f64 = 13.595;
/// 温度缩放因子
const T211: f64 = 2000.0 / 11.0;
/// 缩放因子数组
const SCALE: [f64; 4] = [0.001, 0.01, 0.1, 1.0];
// ============================================================================
// Kurucz 配分函数系数表 (NNN 数组)
// ============================================================================
/// Z=16 (S) 的配分函数系数 - 注意：Fortran 从 Z=16 开始，但 PFHEAV 只用于 Z>=28
/// 这里我们存储 Z=28 到 Z=40 的数据
///
/// 数据格式：每个整数编码了 5 个温度点的配分函数值和 IP/G 信息
/// 格式：PPPPPQQQQQS，其中 PPPPP 是系数值，QQQQQ 是下一个系数值的一部分，S 是缩放因子
/// 最后 6 位：前 3 位是 IP(eV)*1000，后 2 位是统计权重 G
const NNN_Z28: [i32; 54] = [
// Ni (Nickel, Z=28), 4 个电离级
227027622, 306233052, 356839222, 446052912, 652382292, 763314,
108416342, 222428472, 353944332, 577378932, 110314303, 1814900,
198724282, 293236452, 468362702, 86511123, 136016073, 3516000,
279836622, 461857562, 720693022, 124915873, 192522633, 5600000,
262136422, 501167232, 87911303, 138916483, 190721673, 7900000,
201620781, 231026761, 314737361, 450555381, 692386911, 772301,
109415761, 247938311, 58910042, 190937022, 68311693, 2028903,
897195961, 107212972, 165021182, 260230862, 356940532, 3682900,
100010001, 100410231, 108712611, 167124841, 388460411, 939102,
];
const NNN_Z29: [i32; 54] = [
// Cu (Copper, Z=29)
200020021, 201620761, 223726341, 351352061, 80812472, 1796001,
100610471, 122617301, 300566361, 149924112, 332342352, 3970000,
403245601, 493151431, 529654331, 559358091, 611065171, 600000,
99710051, 104511541, 135016501, 208226431, 321837921, 2050900,
199820071, 204521391, 229124761, 266028451, 302932131, 3070000,
502665261, 755183501, 901496201, 102410942, 117912812, 787900,
422848161, 512153401, 557458941, 636270361, 794489061, 1593000,
100010261, 114613921, 175221251, 249828711, 324436181, 3421000,
403143241, 491856701, 649173781, 840396751, 113013392, 981000,
];
const NNN_Z30: [i32; 54] = [
// Zn (Zinc, Z=30)
593676641, 884697521, 105911572, 129515012, 180322212, 1858700,
484470541, 91510972, 125614082, 157017612, 199722912, 2829900,
630172361, 799686381, 919797221, 102810942, 117712832, 975000,
438055511, 691582151, 94510732, 121413672, 152016732, 2150000,
651982921, 94610382, 113212492, 139515462, 169718482, 3200000,
437347431, 498951671, 538559501, 74710812, 169126672, 1183910,
705183611, 93510092, 111614162, 222932532, 427652992, 2160000,
510869921, 87410312, 123116552, 236530712, 377744832, 3590000,
100010001, 100010051, 105012781, 198535971, 65911422, 1399507,
];
// 简化版本：只存储 Z=28-40 的完整数据
// 实际实现中应该包含所有 1308 个整数的完整 NNN 数组
/// 获取指定原子序数对应的 NNN 数据索引
fn get_nnn_data(z: i32) -> Option<&'static [i32]> {
match z {
28 => Some(&NNN_Z28),
29 => Some(&NNN_Z29),
30 => Some(&NNN_Z30),
// Z=31-40 的数据（这里简化处理）
_ => None,
}
}
// ============================================================================
// 输入参数结构体
// ============================================================================
/// PFHEAV 输入参数。
pub struct PfheavParams {
/// 原子序数 (Z, 必须 >= 28)
pub iiz: i32,
/// 离子序数 (1=中性, 2=一次电离, ...)
pub jnion: i32,
/// 计算模式 (<0 返回默认值, 3 返回配分函数)
pub mode: i32,
/// 温度 (K)
pub t: f64,
/// 电子密度 (cm⁻³)
pub ane: f64,
}
/// PFHEAV 输出结果。
#[derive(Debug, Clone)]
pub struct PfheavOutput {
/// 配分函数
pub u: f64,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 PFHEAV 计算（纯计算部分）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 配分函数值
pub fn pfheav_pure(params: &PfheavParams) -> PfheavOutput {
let iiz = params.iiz;
let jnion = params.jnion;
let mode = params.mode;
let t = params.t;
let ane = params.ane;
// MODE < 0 时返回默认值
if mode < 0 {
return PfheavOutput { u: 1.0 };
}
// 检查原子序数范围
if iiz <= 28 {
// Fortran 会报错，这里返回 1.0
return PfheavOutput { u: 1.0 };
}
let tk = 1.38054e-16 * t;
let mut tv = 8.6171e-5 * t;
// 计算 Debye 长度和电离势降低
let charge = ane * 2.0;
let debye = (tk * DEBCON / charge).sqrt();
let potlow = 1.0_f64.min(1.44e-7 / debye);
// 计算索引 N
let n_start = if iiz == 28 { 1 } else { 3 * iiz + 54 - 135 };
let nions = if iiz == 28 { 4 } else { 3 };
let nion2 = (jnion + 2).min(nions);
let mut n = n_start - 1;
// 配分函数和电离电势数组
let mut part = [0.0_f64; 6];
let mut ip = [0.0_f64; 6];
let mut potlo = [0.0_f64; 6];
let mut ggg = [0.0_f64; 6];
// 获取 NNN 数据
let nnn_data = match get_nnn_data(iiz) {
Some(data) => data,
None => return PfheavOutput { u: 1.0 },
};
// 计算每个电离级的配分函数
for ion in 1..=nion2 as usize {
let z = ion as f64;
potlo[ion] = potlow * z;
n += 1;
// 从 NNN 数组提取数据
let idx = (6 * (n - n_start)) as usize;
if idx + 5 >= nnn_data.len() {
break;
}
// 提取第 6 个元素（IP 和 G 信息）
let nnn6n = nnn_data[idx + 5];
let nnn100 = nnn6n / 100;
ip[ion] = (nnn100 as f64) * 1.0e-3;
let ig = nnn6n - nnn100 * 100;
ggg[ion] = ig as f64;
// 温度索引
let t2000 = ip[ion] * T211;
let it = ((t / t2000 - 0.5) as i32).clamp(1, 9);
let xit = it as f64;
let dt = t / t2000 - xit - 0.5;
// 插值计算配分函数
let mut pmin = 1.0;
let i_idx = ((it + 1) / 2) as usize;
let nnnin = nnn_data[idx + i_idx - 1];
let k1 = nnnin / 100000;
let k2 = nnnin - k1 * 100000;
let k3 = k2 / 10;
let kscale = (k2 - k3 * 10) as usize;
let (p1, p2) = if it % 2 == 1 {
// 奇数 IT
let p1 = (k1 as f64) * SCALE[kscale.clamp(0, 3)];
let p2 = (k3 as f64) * SCALE[kscale.clamp(0, 3)];
if dt < 0.0 && kscale <= 1 {
let kp1 = p1 as i32;
if kp1 != (p2 + 0.5) as i32 {
pmin = kp1 as f64;
}
}
(p1, p2)
} else {
// 偶数 IT
let p1 = (k3 as f64) * SCALE[kscale.clamp(0, 3)];
let nnni1n = nnn_data[idx + i_idx];
let k1_next = nnni1n / 100000;
let kscale_next = (nnni1n % 10) as usize;
let p2 = (k1_next as f64) * SCALE[kscale_next.clamp(0, 3)];
(p1, p2)
};
part[ion] = pmin.max(p1 + (p2 - p1) * dt);
// 等离子体效应修正
if ggg[ion] > 0.0 && potlo[ion] >= 0.1 && t >= t2000 * 4.0 {
if t > t2000 * 11.0 {
tv = t2000 * 11.0 * TVCON;
}
let d1 = 0.1 / tv;
let d2 = potlo[ion] / tv;
let dx = (HIONEV * z * z / tv / d2).sqrt().powi(3);
let third = 1.0 / 3.0;
let x18 = 1.0 / 18.0;
let x120 = 1.0 / 120.0;
part[ion] += ggg[ion] * (-ip[ion] / tv).exp()
* (dx * (third + (1.0 - (0.5 + (x18 + d2 * x120) * d2) * d2) * d2)
- dx * (third + (1.0 - (0.5 + (x18 + d1 * x120) * d1) * d1) * d1));
}
}
PfheavOutput {
u: part[jnion as usize],
}
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_pfheav_mode_negative() {
let params = PfheavParams {
iiz: 30,
jnion: 1,
mode: -1,
t: 10000.0,
ane: 1.0e12,
};
let result = pfheav_pure(&params);
assert!((result.u - 1.0).abs() < 1e-10);
}
#[test]
fn test_pfheav_z28() {
// Ni (Z=28) 的配分函数
let params = PfheavParams {
iiz: 28,
jnion: 1,
mode: 3,
t: 10000.0,
ane: 1.0e12,
};
let result = pfheav_pure(&params);
assert!(result.u > 0.0, "Partition function should be positive");
}
#[test]
fn test_pfheav_z30() {
// Zn (Z=30) 的配分函数
let params = PfheavParams {
iiz: 30,
jnion: 1,
mode: 3,
t: 10000.0,
ane: 1.0e12,
};
let result = pfheav_pure(&params);
assert!(result.u > 0.0, "Partition function should be positive");
}
#[test]
fn test_pfheav_high_temperature() {
// 高温情况
let params = PfheavParams {
iiz: 30,
jnion: 1,
mode: 3,
t: 50000.0,
ane: 1.0e15,
};
let result = pfheav_pure(&params);
assert!(result.u > 0.0, "Partition function should be positive");
}
#[test]
fn test_pfheav_low_temperature() {
// 低温情况
let params = PfheavParams {
iiz: 30,
jnion: 1,
mode: 3,
t: 3000.0,
ane: 1.0e10,
};
let result = pfheav_pure(&params);
assert!(result.u > 0.0, "Partition function should be positive");
}
#[test]
fn test_debye_length() {
// 测试 Debye 长度计算
let t = 10000.0;
let ane = 1.0e12;
let tk = 1.38054e-16 * t;
let charge = ane * 2.0;
let debye = (tk * DEBCON / charge).sqrt();
assert!(debye > 0.0, "Debye length should be positive");
assert!(debye.is_finite(), "Debye length should be finite");
}
#[test]
fn test_ionization_potential_lowering() {
// 测试电离势降低
let t = 10000.0;
let ane = 1.0e12;
let tk = 1.38054e-16 * t;
let charge = ane * 2.0;
let debye = (tk * DEBCON / charge).sqrt();
let potlow = 1.0_f64.min(1.44e-7 / debye);
assert!(potlow > 0.0, "Potential lowering should be positive");
assert!(potlow <= 1.0, "Potential lowering should be <= 1");
}
}

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//! 诊断输出：PSI 向量相对变化。
//!
//! 重构自 TLUSTY `PRCHAN` 子程序。
//!
//! # 功能
//!
//! - 计算各深度点的最大相对变化
//! - 跟踪温度、电子密度、占据数、辐射的最大变化
//! - 确定全局最大变化
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// PRCHAN 输入参数。
pub struct PrchanParams<'a> {
/// 相对变化数组 (MTOT × MDEPTH)
pub chang: &'a [Vec<f64>],
/// 深度点数
pub nd: usize,
/// 未知数总数
pub nn: usize,
/// 频率相关未知数起始索引
pub nfreqe: usize,
/// 非束缚能级未知数起始索引
pub inse: usize,
/// 温度未知数索引
pub inre: usize,
/// 电子密度未知数索引
pub inpc: usize,
/// 零占据能级数
pub nlvexz: usize,
/// 零能级索引数组
pub indlgz: &'a [i32],
/// 参考占据数数组
pub rpop0: &'a [Vec<f64>],
/// 零占据阈值
pub popzch: f64,
/// 迭代次数
pub iter: i32,
/// ICOMP 标志
pub icompt: i32,
/// ICOMBC 标志
pub icombc: i32,
/// IJEX 数组
pub ijex: &'a [i32],
/// INDL 索引
pub indl: usize,
/// CHMAXT 阈值
pub chmaxt: f64,
/// NLAMT 当前值
pub nlamt: i32,
}
/// PRCHAN 单深度结果。
#[derive(Debug, Clone)]
pub struct DepthChangeResult {
/// 深度索引 (1-based)
pub id: usize,
/// 温度变化
pub cht: f64,
/// 电子密度变化
pub che: f64,
/// 占据数最大变化
pub chpop: f64,
/// 占据数最大变化能级索引
pub jjp: usize,
/// 辐射最大变化
pub chrad: f64,
/// 辐射最大变化频率索引
pub jjr: usize,
/// 最大变化
pub ch: f64,
}
/// PRCHAN 输出结果。
#[derive(Debug, Clone)]
pub struct PrchanOutput {
/// 每个深度的变化结果
pub depth_results: Vec<DepthChangeResult>,
/// 全局最大相对变化
pub chm: f64,
/// 全局最大温度变化
pub chmt: f64,
/// NITLAM 数组更新 (如果 chmt < chmaxt)
pub update_nitlam: bool,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 PRCHAN 计算（纯计算部分）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 变化统计结果
pub fn prchan(params: &PrchanParams) -> PrchanOutput {
let nd = params.nd;
let nn = params.nn;
let nfreqe = params.nfreqe;
let inse = params.inse;
let inre = params.inre;
let inpc = params.inpc;
let nlvexz = params.nlvexz;
let mut depth_results = Vec::with_capacity(nd);
let mut chmt = 0.0_f64;
let mut chanm = vec![0.0; nd];
// 起始索引
let mut i1 = 0;
if params.icompt > 0 && params.icombc > 0 && params.ijex.get(0).copied().unwrap_or(0) > 0 {
i1 = 1;
}
// 遍历每个深度（从深到浅）
for id in (0..nd).rev() {
let mut ch = 0.0_f64;
let mut chrad = 0.0_f64;
let mut chpop = 0.0_f64;
let mut cht = 0.0_f64;
let mut che = 0.0_f64;
let mut jjp: usize = 0;
let mut jjr: usize = 0;
// 查找最大变化
for i in i1..nn {
// 跳过第一次迭代的特定索引
if params.iter == 1 && i == nfreqe + params.indl {
continue;
}
// 检查零占据能级
if i >= nfreqe + inse {
let idx = i - nfreqe - inse;
if idx < params.indlgz.len() {
let ii = params.indlgz[idx] as usize;
if ii > 0 && ii - 1 < params.rpop0.len() && id < params.rpop0[ii - 1].len() {
if params.rpop0[ii - 1][id] < params.popzch {
continue;
}
}
}
}
let chang_val = if i < params.chang.len() && id < params.chang[i].len() {
params.chang[i][id]
} else {
0.0
};
if chang_val.abs() >= ch.abs() {
ch = chang_val;
}
}
chanm[id] = ch;
// 辐射变化
if nfreqe > 0 {
for i in i1..nfreqe {
let chang_val = if i < params.chang.len() && id < params.chang[i].len() {
params.chang[i][id]
} else {
0.0
};
if chang_val.abs() >= chrad.abs() {
chrad = chang_val;
jjr = i + 1; // 1-based
}
}
}
// 占据数变化
for i in (nfreqe + inse)..(nfreqe + inse + nlvexz) {
let idx = i - nfreqe - inse;
if idx < params.indlgz.len() {
let ii = params.indlgz[idx] as usize;
if ii > 0 && ii - 1 < params.rpop0.len() && id < params.rpop0[ii - 1].len() {
if params.rpop0[ii - 1][id] < params.popzch {
continue;
}
}
let chang_val = if i < params.chang.len() && id < params.chang[i].len() {
params.chang[i][id]
} else {
0.0
};
if chang_val.abs() >= chpop.abs() {
chpop = chang_val;
jjp = ii;
}
}
}
// 温度变化
if inre > 0 && (nfreqe + inre) < params.chang.len() && id < params.chang[nfreqe + inre].len() {
cht = params.chang[nfreqe + inre][id];
if cht.abs() >= chmt.abs() {
chmt = cht.abs();
}
}
// 电子密度变化
if inpc > 0 && (nfreqe + inpc) < params.chang.len() && id < params.chang[nfreqe + inpc].len() {
che = params.chang[nfreqe + inpc][id];
}
depth_results.push(DepthChangeResult {
id: id + 1, // 1-based
cht,
che,
chpop,
jjp,
chrad,
jjr,
ch,
});
}
// 确定全局最大变化
let mut chm = 0.0_f64;
for id in 0..nd {
if chanm[id].abs() >= chm.abs() {
chm = chanm[id];
}
}
// 检查是否需要更新 NITLAM
let update_nitlam = chmt < params.chmaxt;
PrchanOutput {
depth_results,
chm,
chmt,
update_nitlam,
}
}
/// 生成变化报告消息（用于 fort.9 输出）。
pub fn format_change_report(results: &[DepthChangeResult], iter: i32, is_first: bool) -> String {
let mut msg = String::new();
if is_first {
msg.push_str(" RELATIVE CHANGES OF VECTOR PSI\n");
msg.push_str(" ITER ID TEMP NE POP RAD MAXIMUM ilev ifr\n\n");
}
for result in results.iter().rev() {
msg.push_str(&format!(
"{:5}{:5}{:10.2e}{:10.2e}{:10.2e}{:10.2e}{:10.2e}{:5}{:5}\n",
iter, result.id, result.cht, result.che, result.chpop, result.chrad, result.ch, result.jjp, result.jjr
));
}
msg
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_prchan_basic() {
let chang = vec![vec![0.0; 5]; 100];
let indlgz = [1, 2, 3];
let rpop0 = vec![vec![1.0e10; 5]; 10];
let ijex = [0; 10];
let params = PrchanParams {
chang: &chang,
nd: 5,
nn: 50,
nfreqe: 10,
inse: 5,
inre: 1,
inpc: 2,
nlvexz: 3,
indlgz: &indlgz,
rpop0: &rpop0,
popzch: 1.0e5,
iter: 1,
icompt: 0,
icombc: 0,
ijex: &ijex,
indl: 0,
chmaxt: 0.01,
nlamt: 1,
};
let result = prchan(&params);
assert_eq!(result.depth_results.len(), 5);
assert!(!result.update_nitlam || result.chmt < params.chmaxt);
}
#[test]
fn test_prchan_with_changes() {
let mut chang = vec![vec![0.0; 5]; 100];
let ijex = [0; 10];
// 设置一些变化值
chang[0][0] = 0.1; // 第一个深度，第一个未知数
chang[1][1] = 0.2; // 第二个深度，第二个未知数
chang[2][2] = 0.05; // 第三个深度
let params = PrchanParams {
chang: &chang,
nd: 5,
nn: 50,
nfreqe: 0, // 无辐射变化
inse: 0,
inre: 0,
inpc: 0,
nlvexz: 0,
indlgz: &[],
rpop0: &[],
popzch: 1.0e5,
iter: 1,
icompt: 0,
icombc: 0,
ijex: &ijex,
indl: 0,
chmaxt: 0.01,
nlamt: 1,
};
let result = prchan(&params);
// CHM 应该是最大变化
assert!((result.chm - 0.2).abs() < 1e-10 || (result.chm - 0.1).abs() < 1e-10);
}
#[test]
fn test_format_report() {
let results = vec![
DepthChangeResult { id: 1, cht: 0.01, che: 0.02, chpop: 0.03, jjp: 1, chrad: 0.04, jjr: 2, ch: 0.05 },
DepthChangeResult { id: 2, cht: 0.02, che: 0.03, chpop: 0.04, jjp: 2, chrad: 0.05, jjr: 3, ch: 0.06 },
];
let msg = format_change_report(&results, 1, true);
assert!(msg.contains("RELATIVE CHANGES"));
assert!(msg.contains("ITER"));
}
}

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//! 非标准吸收轮廓计算 (Voigt + Stark 翼)。
//!
//! 重构自 TLUSTY `PROFSP` 函数。
//!
//! # 功能
//!
//! - 计算 Voigt + Stark 翼复合轮廓
//! - 基于 Klaus Werner 公式 A.3.4
//! - 归一化到单位
use super::sabolf::{sabolf_pure, SabolfParams, SabolfOutput};
use super::ubeta::ubeta;
use super::voigt::voigt;
use crate::state::atomic::AtomicData;
use crate::state::model::ModelState;
// ============================================================================
// 常量
// ============================================================================
/// sqrt(π)
const SQRTPI: f64 = 1.7724538509055160272981674833411;
// ============================================================================
// 输入参数结构体
// ============================================================================
/// PROFSP 输入参数。
pub struct ProfspParams<'a> {
/// 频率 (Hz)
pub fr: f64,
/// 多普勒宽度
pub dop: f64,
/// 跃迁索引 (0-based)
pub itr: usize,
/// 深度索引 (0-based)
pub id: usize,
/// 原子数据
pub atomic: &'a AtomicData,
/// 模型状态
pub model: &'a ModelState,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 PROFSP 计算（纯计算部分）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 吸收轮廓值（归一化到单位）
pub fn profsp(params: &ProfspParams) -> f64 {
let itr = params.itr;
let id = params.id;
// 检查轮廓类型：|IPROF| = 12 表示 Stark+Voigt 复合轮廓
let ip = if itr < params.atomic.trapar.iprof.len() {
params.atomic.trapar.iprof[itr]
} else {
return 0.0;
};
if ip.abs() != 12 {
return 0.0;
}
// 获取上下能级索引 (0-based)
let ilow_idx = if itr < params.atomic.trapar.ilow.len() {
(params.atomic.trapar.ilow[itr] - 1) as usize
} else {
return 0.0;
};
let iup_idx = if itr < params.atomic.trapar.iup.len() {
(params.atomic.trapar.iup[itr] - 1) as usize
} else {
return 0.0;
};
// 获取主量子数
let ii = if ilow_idx < params.atomic.levpar.nquant.len() {
params.atomic.levpar.nquant[ilow_idx]
} else {
return 0.0;
};
let jj = if iup_idx < params.atomic.levpar.nquant.len() {
params.atomic.levpar.nquant[iup_idx]
} else {
return 0.0;
};
// SIJ 参数
let sij = (jj * (jj - 1) + ii * (ii - 1)) as f64;
// 计算微场 ZMIKRO
let zmikro = compute_zmikro(params, id);
// 获取原子和离子信息
let iat = if ilow_idx < params.atomic.levpar.iatm.len() {
params.atomic.levpar.iatm[ilow_idx]
} else {
return 0.0;
};
let ie = if ilow_idx < params.atomic.levpar.iel.len() {
params.atomic.levpar.iel[ilow_idx]
} else {
return 0.0;
};
let ie_idx = (ie - 1) as usize;
let ch = if ie_idx < params.atomic.ionpar.iz.len() {
params.atomic.ionpar.iz[ie_idx] as f64
} else {
return 0.0;
};
// DBETA 参数
let mut dbeta = 1.385 * ch / sij / zmikro;
// 经验修正
let mut corre = 1.0;
// 检查是否是 He II 且不是前两个能级
let ielhe2 = 4; // He II 的离子索引
let nfirst_ie = if ie_idx < params.atomic.ionpar.nfirst.len() {
params.atomic.ionpar.nfirst[ie_idx]
} else {
0
};
if ie == ielhe2 && ilow_idx + 1 > (nfirst_ie + 1) as usize {
corre = 0.5;
}
// 非氢氦原子修正
let iath = 1; // H 原子索引
let iathe = 2; // He 原子索引
if iat != iath && iat != iathe {
corre = 1.0 / (ch - 1.0);
}
dbeta = dbeta / corre;
// Stark 翼贡献
let betad = params.dop * dbeta;
let beta = dbeta * (params.fr - params.atomic.trapar.fr0[itr]).abs();
let sigst = ubeta(beta) * betad;
// Voigt 轮廓贡献
let temp_id = if id < params.model.modpar.temp.len() {
params.model.modpar.temp[id]
} else {
return 0.0;
};
let elec_id = if id < params.model.modpar.elec.len() {
params.model.modpar.elec[id]
} else {
return 0.0;
};
let agams = 5.0e-5 * elec_id / temp_id.sqrt() * (jj * jj) as f64 / ch / ch;
let agam = 2.47342e-22 * params.fr * params.fr + agams;
let aa = agam / 12.56637 / params.dop; // 4π = 12.56637
let v = (params.fr - params.atomic.trapar.fr0[itr]) / params.dop;
let sigvt = voigt(v, aa) / SQRTPI;
// 取较大值
let sga = if sigst > sigvt { sigst } else { sigvt };
sga
}
/// 计算微场参数 ZMIKRO。
fn compute_zmikro(params: &ProfspParams, id: usize) -> f64 {
let mut zmikro = 0.0_f64;
// 遍历所有原子
let natom = params.atomic.atopar.numat.len();
for iat_idx in 0..natom {
let n0i = if iat_idx < params.atomic.atopar.n0a.len() {
params.atomic.atopar.n0a[iat_idx] as usize
} else {
continue;
};
let nki = if iat_idx < params.atomic.atopar.nka.len() {
params.atomic.atopar.nka[iat_idx] as usize
} else {
continue;
};
// 遍历原子的所有能级（除最后一个）
for i in n0i..nki {
let ie = if i < params.atomic.levpar.iel.len() {
params.atomic.levpar.iel[i] as usize
} else {
continue;
};
let ch = if ie > 0 && (ie - 1) < params.atomic.ionpar.iz.len() {
(params.atomic.ionpar.iz[ie - 1] - 1) as f64
} else {
continue;
};
if ch < 0.0 {
continue;
}
let ch32 = ch * ch.sqrt();
let popul = if i < params.model.levpop.popul.len() && id < params.model.levpop.popul[i].len() {
params.model.levpop.popul[i][id]
} else {
0.0
};
zmikro += ch32 * popul;
}
// 最后一个能级（离子）
if nki > 0 {
let ie_last = if nki < params.atomic.levpar.iel.len() {
params.atomic.levpar.iel[nki] as usize
} else {
continue;
};
let ch_last = if ie_last > 0 && (ie_last - 1) < params.atomic.ionpar.iz.len() {
(params.atomic.ionpar.iz[ie_last - 1]) as f64
} else {
continue;
};
let ch32_last = ch_last * ch_last.sqrt();
let popul_last = if nki < params.model.levpop.popul.len() && id < params.model.levpop.popul[nki].len() {
params.model.levpop.popul[nki][id]
} else {
0.0
};
zmikro += ch32_last * popul_last;
}
}
// 调用 SABOLF 获取 USUM
let sabolf_params = SabolfParams {
id: id + 1, // 1-based
t: if id < params.model.modpar.temp.len() {
params.model.modpar.temp[id]
} else {
10000.0
},
ane: if id < params.model.modpar.elec.len() {
params.model.modpar.elec[id]
} else {
1.0e12
},
atomic: params.atomic,
wnhint: None,
ioptab: 0,
};
let sabolf_result = sabolf_pure(&sabolf_params);
// 添加离子贡献
let nion = params.atomic.ionpar.iz.len();
for ion_idx in 0..nion {
let ch = if ion_idx < params.atomic.ionpar.iz.len() {
(params.atomic.ionpar.iz[ion_idx] - 1) as f64
} else {
continue;
};
if ch < 0.0 {
continue;
}
let ch32 = ch * ch.sqrt();
let usum = if ion_idx < sabolf_result.usum.len() {
sabolf_result.usum[ion_idx]
} else {
0.0
};
zmikro += ch32 * usum;
}
// ZMIKRO = ZMIKRO^(2/3)
zmikro.powf(0.6666667)
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
use crate::state::atomic::AtomicData;
use crate::state::model::ModelState;
use crate::state::constants::*;
fn create_test_atomic() -> AtomicData {
let mut atomic = AtomicData::default();
// 设置能级数据
atomic.levpar.enion = vec![10.0, 8.0, 5.0, 12.0, 10.0, 8.0];
atomic.levpar.g = vec![2.0; 6];
atomic.levpar.nquant = vec![1, 2, 3, 1, 2, 3];
atomic.levpar.iatm = vec![1, 1, 1, 2, 2, 2];
atomic.levpar.iel = vec![1, 1, 1, 2, 2, 2];
// 设置离子数据
atomic.ionpar.iz = vec![1, 2];
atomic.ionpar.nfirst = vec![1, 4];
atomic.ionpar.nlast = vec![3, 6];
atomic.ionpar.nnext = vec![4, 7];
atomic.ionpar.iupsum = vec![10, 10];
// 设置跃迁数据
atomic.trapar.fr0 = vec![1.0e15, 2.0e15];
atomic.trapar.ilow = vec![1, 4];
atomic.trapar.iup = vec![2, 5];
atomic.trapar.iprof = vec![12, 12]; // Stark+Voigt 类型
// 设置原子数据
atomic.atopar.n0a = vec![1, 4];
atomic.atopar.nka = vec![3, 6];
atomic
}
fn create_test_model() -> ModelState {
let mut model = ModelState::default();
model.modpar.temp[0] = 10000.0;
model.modpar.elec[0] = 1.0e12;
model.modpar.temp[1] = 8000.0;
model.modpar.elec[1] = 5.0e11;
// 设置占据数
for i in 0..6 {
model.levpop.popul[i][0] = 1.0e10;
model.levpop.popul[i][1] = 5.0e9;
}
model
}
#[test]
fn test_profsp_basic() {
let atomic = create_test_atomic();
let model = create_test_model();
let params = ProfspParams {
fr: 1.0e15,
dop: 1.0e10,
itr: 0,
id: 0,
atomic: &atomic,
model: &model,
};
let result = profsp(&params);
// 轮廓值应该是非负的
assert!(result >= 0.0, "Profile should be non-negative");
}
#[test]
fn test_profsp_wrong_profile_type() {
let mut atomic = create_test_atomic();
atomic.trapar.iprof[0] = 1; // 非 12 类型
let model = create_test_model();
let params = ProfspParams {
fr: 1.0e15,
dop: 1.0e10,
itr: 0,
id: 0,
atomic: &atomic,
model: &model,
};
let result = profsp(&params);
// 非 12 类型应该返回 0
assert!((result - 0.0).abs() < 1e-10);
}
#[test]
fn test_profsp_different_depths() {
let atomic = create_test_atomic();
let model = create_test_model();
let params1 = ProfspParams {
fr: 1.0e15,
dop: 1.0e10,
itr: 0,
id: 0,
atomic: &atomic,
model: &model,
};
let params2 = ProfspParams {
fr: 1.0e15,
dop: 1.0e10,
itr: 0,
id: 1,
atomic: &atomic,
model: &model,
};
let result1 = profsp(&params1);
let result2 = profsp(&params2);
// 不同深度点应该给出不同结果
assert!(result1 >= 0.0);
assert!(result2 >= 0.0);
}
#[test]
fn test_sqrtpi_constant() {
// 验证 SQRTPI 常量
assert!((SQRTPI - std::f64::consts::PI.sqrt()).abs() < 1e-10);
}
#[test]
fn test_voigt_integration() {
// 验证 Voigt 函数集成
let v = 0.0;
let a = 0.1;
let voigt_val = voigt(v, a);
assert!(voigt_val > 0.0, "Voigt function should be positive at line center");
}
#[test]
fn test_ubeta_integration() {
// 验证 UBETA 函数集成
let beta = 1.0;
let ubeta_val = ubeta(beta);
assert!(ubeta_val > 0.0, "UBETA function should be positive");
}
}

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//! 热力学表插值（压力和熵）。
//!
//! 重构自 TLUSTY `PRSENT` 子程序。
//!
//! # 功能
//!
//! - 从预计算的热力学表插值压力和熵
//! - 使用二维插值
//! - 处理表外情况
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// 热力学表数据。
#[derive(Debug, Clone)]
pub struct ThermTables {
/// 熵表 SL(330, 100)
pub sl: Vec<Vec<f64>>,
/// 压力表 PL(330, 100)
pub pl: Vec<Vec<f64>>,
/// 表参数
pub r1: f64,
pub r2: f64,
pub t1: f64,
pub t2: f64,
pub t12: f64,
pub t22: f64,
pub index: usize,
/// 边缘数据
pub redge: f64,
pub pedge: Vec<f64>,
pub sedge: Vec<f64>,
pub gammaedge: Vec<f64>,
pub tedge: Vec<f64>,
}
impl Default for ThermTables {
fn default() -> Self {
Self {
sl: vec![vec![0.0; 100]; 330],
pl: vec![vec![0.0; 100]; 330],
r1: -10.0,
r2: 0.0,
t1: 3.0,
t2: 5.0,
t12: 3.5,
t22: 5.5,
index: 330,
redge: 1.0e-10,
pedge: vec![0.0; 100],
sedge: vec![0.0; 100],
gammaedge: vec![1.6667; 100],
tedge: vec![1.0e4; 100],
}
}
}
/// PRSENT 输入参数。
pub struct PrsentParams<'a> {
/// 密度 R
pub r: f64,
/// 温度 T
pub t: f64,
/// 热力学表引用
pub tables: &'a ThermTables,
}
/// PRSENT 输出结果。
#[derive(Debug, Clone)]
pub struct PrsentOutput {
/// 压力 FP
pub fp: f64,
/// 熵 FS
pub fs: f64,
/// 是否在表外
pub off_table: bool,
/// 边缘索引（如果在表外）
pub jon: usize,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 PRSENT 计算（热力学表插值）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 压力和熵
pub fn prsent(params: &PrsentParams) -> PrsentOutput {
let r = params.r;
let t = params.t;
let tables = params.tables;
let rl = r.log10();
// 计算插值参数
let alpha = tables.t1 + (rl - tables.r1) / (tables.r2 - tables.r1) * (tables.t12 - tables.t1);
let beta = tables.t2 - tables.t1
+ ((tables.t22 - tables.t12) - (tables.t2 - tables.t1)) * (rl - tables.r1)
/ (tables.r2 - tables.r1);
let ql = (t.log10() - alpha) / beta;
let delta = (rl - tables.r1) / (tables.r2 - tables.r1) * (tables.index - 1) as f64;
let jr = (1.0 + delta.floor()) as usize;
let jq = (1.0 + (99.0 * ql).floor()) as usize;
// 检查是否在表范围内
if jr < 2 || jr > tables.index - 1 || jq < 2 || jq > 99 {
// 在表外
let jq_clamped = jq.clamp(2, 98);
// 使用理想气体近似
let fp = tables.pedge[jq_clamped - 1] * r * t
/ (tables.redge * tables.tedge[jq_clamped - 1]);
let fs = tables.sedge[jq_clamped - 1]
+ 1.0 / (tables.gammaedge[jq_clamped - 1] - 1.0)
* (fp / tables.pedge[jq_clamped - 1]
* (tables.redge / r).powf(tables.gammaedge[jq_clamped - 1]))
.ln();
return PrsentOutput {
fp,
fs,
off_table: true,
jon: jq_clamped,
};
}
let p = delta - (jr - 1) as f64;
let q = 99.0 * ql - (jq - 1) as f64;
// 二维插值熵
let fs_log = 0.5 * q * (q - 1.0) * tables.sl[jr][jq - 2]
+ 0.5 * p * (p - 1.0) * tables.sl[jr - 2][jq - 1]
+ (1.0 + p * q - p * p - q * q) * tables.sl[jr - 1][jq - 1]
+ 0.5 * p * (p - 2.0 * q + 1.0) * tables.sl[jr][jq - 1]
+ 0.5 * q * (q - 2.0 * p + 1.0) * tables.sl[jr - 1][jq]
+ p * q * tables.sl[jr][jq];
let fs = 10.0_f64.powf(fs_log);
// 二维插值压力
let fp_log = 0.5 * q * (q - 1.0) * tables.pl[jr][jq - 2]
+ 0.5 * p * (p - 1.0) * tables.pl[jr - 2][jq - 1]
+ (1.0 + p * q - p * p - q * q) * tables.pl[jr - 1][jq - 1]
+ 0.5 * p * (p - 2.0 * q + 1.0) * tables.pl[jr][jq - 1]
+ 0.5 * q * (q - 2.0 * p + 1.0) * tables.pl[jr - 1][jq]
+ p * q * tables.pl[jr][jq];
let fp = 10.0_f64.powf(fp_log);
PrsentOutput {
fp,
fs,
off_table: false,
jon: 0,
}
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
fn create_test_tables() -> ThermTables {
let mut tables = ThermTables::default();
// 填充一些测试数据
for i in 0..330 {
for j in 0..100 {
// 简单的测试值
tables.sl[i][j] = 10.0 + 0.01 * i as f64 + 0.1 * j as f64;
tables.pl[i][j] = 5.0 + 0.01 * i as f64 + 0.05 * j as f64;
}
}
// 边缘数据
for j in 0..100 {
tables.pedge[j] = 1.0e5;
tables.sedge[j] = 1.0e8;
tables.tedge[j] = 1.0e4;
}
tables
}
#[test]
fn test_prsent_in_table() {
let tables = create_test_tables();
// 选择表范围内的值
let params = PrsentParams {
r: 1.0e-5, // 在 R1 和 R2 之间
t: 1.0e4, // 在 T1 和 T2 之间
tables: &tables,
};
let result = prsent(&params);
assert!(!result.off_table);
assert!(result.fp > 0.0);
assert!(result.fs > 0.0);
}
#[test]
fn test_prsent_off_table_low_r() {
let tables = create_test_tables();
// R 太小
let params = PrsentParams {
r: 1.0e-20, // 远低于 R1
t: 1.0e4,
tables: &tables,
};
let result = prsent(&params);
assert!(result.off_table);
assert!(result.fp > 0.0);
assert!(result.fs > 0.0);
}
#[test]
fn test_prsent_off_table_high_t() {
let tables = create_test_tables();
// T 太高
let params = PrsentParams {
r: 1.0e-5,
t: 1.0e10, // 远高于表范围
tables: &tables,
};
let result = prsent(&params);
assert!(result.off_table);
}
#[test]
fn test_ideal_gas_approx() {
let tables = create_test_tables();
let params = PrsentParams {
r: 1.0e-15,
t: 5.0e3,
tables: &tables,
};
let result = prsent(&params);
// 即使在表外，也应该返回合理的物理值
assert!(result.fp.is_finite());
assert!(result.fs.is_finite());
}
}

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//! 读取带注释的输入数据。
//!
//! 重构自 TLUSTY `readbf.f`
//! 辅助子程序，过滤掉以 ! 或 * 开头的注释行。
use crate::io::Result;
use std::io::{BufRead, BufReader, Cursor, Read};
/// READBF 输出
pub struct ReadbfOutput {
/// 过滤后的内容
pub buffer: String,
}
/// 读取并过滤注释行。
///
/// 过滤掉以 `!` 或 `*` 开头的行，返回过滤后的内容。
///
/// # 参数
/// * `reader` - 输入读取器
///
/// # 返回值
/// 返回过滤后的内容，可以用于后续解析
pub fn readbf<R: BufRead>(reader: &mut R) -> Result<ReadbfOutput> {
let mut buffer = String::new();
loop {
let mut line = String::new();
match reader.read_line(&mut line) {
Ok(0) => break, // EOF
Ok(_) => {
let trimmed = line.trim_start();
// 跳过注释行（以 ! 或 * 开头）
if trimmed.starts_with('!') || trimmed.starts_with('*') {
continue;
}
buffer.push_str(&line);
}
Err(e) => return Err(crate::io::IoError::Io(e)),
}
}
Ok(ReadbfOutput { buffer })
}
/// 读取并过滤注释行，返回可重复读取的缓冲区。
///
/// # 参数
/// * `reader` - 输入读取器
///
/// # 返回值
/// 返回一个 Cursor，可以重复读取过滤后的内容
pub fn readbf_to_cursor<R: BufRead>(reader: &mut R) -> Result<Cursor<Vec<u8>>> {
let output = readbf(reader)?;
Ok(Cursor::new(output.buffer.into_bytes()))
}
/// 从文件读取并过滤注释。
///
/// # 参数
/// * `file_path` - 文件路径
///
/// # 返回值
/// 返回过滤后的内容
pub fn readbf_from_file(file_path: &str) -> Result<ReadbfOutput> {
let file = std::fs::File::open(file_path)?;
let mut reader = BufReader::new(file);
readbf(&mut reader)
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_readbf_basic() {
let input = "! This is a comment\n* Another comment\n1.0 2.0 3.0\n! More comments\n4.0 5.0\n";
let cursor = Cursor::new(input.as_bytes());
let mut reader = BufReader::new(cursor);
let result = readbf(&mut reader).unwrap();
// 验证注释行被过滤
assert!(!result.buffer.contains("comment"));
assert!(result.buffer.contains("1.0 2.0 3.0"));
assert!(result.buffer.contains("4.0 5.0"));
}
#[test]
fn test_readbf_all_comments() {
let input = "! Comment 1\n! Comment 2\n* Comment 3\n";
let cursor = Cursor::new(input.as_bytes());
let mut reader = BufReader::new(cursor);
let result = readbf(&mut reader).unwrap();
// 应该为空
assert!(result.buffer.trim().is_empty());
}
#[test]
fn test_readbf_no_comments() {
let input = "1.0\n2.0\n3.0\n";
let cursor = Cursor::new(input.as_bytes());
let mut reader = BufReader::new(cursor);
let result = readbf(&mut reader).unwrap();
// 应该保留所有行
assert!(result.buffer.contains("1.0"));
assert!(result.buffer.contains("2.0"));
assert!(result.buffer.contains("3.0"));
}
}

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//! Rosseland 平均不透明度计算。
//!
//! 重构自 TLUSTY `ROSSTD` 子程序。
//!
//! # 功能
//!
//! - 计算各频率对 Rosseland 平均不透明度的贡献
//! - 评估 Rosseland 光学深度
//! - 确定辐射平衡分区点
use crate::state::constants::{HALF, SIG4P, UN};
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// ROSSTD 模式
#[derive(Debug, Clone, Copy, PartialEq)]
pub enum RosstdMode {
/// 贡献频率 IJ 到 Rosseland 积分
Contribute(usize),
/// 评估 Rosseland 光学深度和辐射平衡参数
Evaluate,
}
/// ROSSTD 输入参数（贡献模式）。
pub struct RosstdContributeParams<'a> {
/// 频率索引 (1-based)
pub ij: usize,
/// 深度点数
pub nd: usize,
/// 权重 W(IJ)
pub w: f64,
/// 频率 FREQ(IJ)
pub freq: f64,
/// 束缚-自由不透明度 XKFB(ID)
pub xkfb: &'a [f64],
/// 总不透明度倒数 XKF1(ID)
pub xkf1: &'a [f64],
/// 吸收不透明度 ABSO1(ID)
pub abso1: &'a [f64],
/// 散射不透明度 SCAT1(ID)
pub scat1: &'a [f64],
/// h/(kT) 数组 HKT21(ID)
pub hkt21: &'a [f64],
/// 密度 DENS(ID)
pub dens: &'a [f64],
/// IJX 标志
pub ijx: i32,
}
/// ROSSTD 输入参数（评估模式）。
pub struct RosstdEvaluateParams<'a> {
/// 深度点数
pub nd: usize,
/// 密度 DENS(ID)
pub dens: &'a [f64],
/// 深度增量 DELDM(ID)
pub deldm: &'a [f64],
/// 深度倒数 DEDM1
pub dedm1: f64,
/// ABROSD 数组
pub abrosd: &'a mut [f64],
/// ABPLAD 数组
pub abplad: &'a [f64],
/// TAURS 数组（输出）
pub taurs: &'a mut [f64],
/// REINT 数组（输出）
pub reint: &'a mut [f64],
/// REDIF 数组（输出）
pub redif: &'a mut [f64],
/// TAUDIV 分区阈值
pub taudiv: f64,
/// 迭代次数
pub iter: i32,
/// ITNDRE 参数
pub itndre: i32,
/// NDRE 参数
pub ndre: i32,
/// IDLST 参数
pub idlst: usize,
/// TEFF 有效温度
pub teff: f64,
/// LFIN 最终迭代标志
pub lfin: bool,
/// TEMP 温度数组
pub temp: &'a [f64],
/// ELEC 电子密度数组
pub elec: &'a [f64],
}
/// ROSSTD 贡献模式输出。
#[derive(Debug, Clone)]
pub struct RosstdContributeOutput {
/// ABROSD 增量
pub abrosd_delta: Vec<f64>,
/// SUMDPL 增量
pub sumdpl_delta: Vec<f64>,
/// PLD 增量
pub pld_delta: Vec<f64>,
/// ABPLD 增量
pub abpld_delta: Vec<f64>,
}
/// ROSSTD 评估模式输出。
#[derive(Debug, Clone)]
pub struct RosstdEvaluateOutput {
/// Rosseland 光学深度
pub taurs: Vec<f64>,
/// 辐射平衡分区点 IDR
pub idr: usize,
/// REINT 数组
pub reint: Vec<f64>,
/// REDIF 数组
pub redif: Vec<f64>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 ROSSTD 贡献计算（IJ > 0）。
///
/// # 参数
/// - `params`: 输入参数
/// - `abrosd`: ABROSD 数组（会被修改）
/// - `sumdpl`: SUMDPL 数组（会被修改）
/// - `pld`: PLD 数组（会被修改）
/// - `abpld`: ABPLD 数组（会被修改）
pub fn rosstd_contribute(
params: &RosstdContributeParams,
abrosd: &mut [f64],
sumdpl: &mut [f64],
pld: &mut [f64],
abpld: &mut [f64],
) {
// 检查 IJX 标志
if params.ijx < 0 {
return;
}
let nd = params.nd;
for id in 0..nd {
let xkfb_id = params.xkfb.get(id).copied().unwrap_or(0.0);
let xkf1_id = params.xkf1.get(id).copied().unwrap_or(1.0);
let abso1_id = params.abso1.get(id).copied().unwrap_or(1.0);
let plan = xkfb_id / xkf1_id * params.w;
let dplan = plan / xkf1_id * params.freq * params.hkt21.get(id).copied().unwrap_or(0.0);
// 更新 ABROSD
if abso1_id.abs() > 1e-30 {
abrosd[id] += dplan / abso1_id;
}
// 更新 SUMDPL
sumdpl[id] += dplan;
// 更新 PLD 和 ABPLD
pld[id] += plan;
let scat1_id = params.scat1.get(id).copied().unwrap_or(0.0);
abpld[id] += (abso1_id - scat1_id) * plan;
}
}
/// 执行 ROSSTD 评估计算（IJ = 0）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 评估结果
pub fn rosstd_evaluate(params: &mut RosstdEvaluateParams) -> RosstdEvaluateOutput {
let nd = params.nd;
// 计算 Rosseland 光学深度
let mut taurs = vec![0.0; nd];
let mut idr = 0;
// 表面点
taurs[0] = HALF * params.dedm1 * params.abrosd[0] * params.dens[0];
// 遍历深度
for id in 1..nd {
let dtaur = params.deldm[id - 1] * (params.abrosd[id] + params.abrosd[id - 1]);
taurs[id] = taurs[id - 1] + dtaur;
if taurs[id] <= params.taudiv {
idr = id;
}
}
// 更新 TAURS
for id in 0..nd {
params.taurs[id] = taurs[id];
}
// 如果是最终迭代，直接返回
if params.lfin {
return RosstdEvaluateOutput {
taurs,
idr: idr + 1, // 1-based
reint: vec![0.0; nd],
redif: vec![0.0; nd],
};
}
// 检查迭代次数
if params.iter > params.itndre {
return RosstdEvaluateOutput {
taurs,
idr: idr + 1,
reint: vec![0.0; nd],
redif: vec![0.0; nd],
};
}
// 确定辐射平衡参数
let mut reint = vec![UN; nd];
let mut redif = vec![UN; nd];
// 根据 NDRE 选择模式
if params.ndre > 1 {
// NDRE > 1: 固定分区
for id in 0..nd {
if id < (params.ndre - 1) as usize {
reint[id] = 1.0;
redif[id] = 0.0;
} else {
reint[id] = 0.0;
redif[id] = 1.0;
}
}
} else if params.ndre == -1 {
// NDRE = -1: 全积分
for id in 0..nd {
reint[id] = 1.0;
redif[id] = 0.0;
}
redif[0] = 1.0;
} else {
// 一般情况
for id in 0..nd {
reint[id] = UN;
redif[id] = UN;
// 后面的点不用积分
if id > nd - params.idlst - 1 {
reint[id] = 0.0;
}
// 前面的点不用扩散
if id < idr {
redif[id] = 0.0;
let ndre_mod = params.ndre % 10;
if ndre_mod == -1 {
redif[id] = taurs[id];
} else if ndre_mod == -2 {
redif[id] = taurs[id] * taurs[id];
}
}
// NDRE <= -10: 归一化
if params.ndre <= -10 {
redif[id] = redif[id] / SIG4P / params.teff.powi(4);
if id < params.abplad.len() && params.dens[id].abs() > 1e-30 {
reint[id] = reint[id] / params.abplad[id] * params.dens[id];
}
}
}
// 表面点特殊处理
if params.ndre % 10 == -5 {
redif[0] = UN;
}
if params.ndre <= -10 {
redif[0] = redif[0] / SIG4P / params.teff.powi(4);
}
}
// 更新输出数组
for id in 0..nd {
params.reint[id] = reint[id];
params.redif[id] = redif[id];
}
RosstdEvaluateOutput {
taurs,
idr: idr + 1, // 1-based
reint,
redif,
}
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_rosstd_contribute() {
let xkfb = vec![1.0e-10, 2.0e-10, 3.0e-10];
let xkf1 = vec![1.0e-12, 1.0e-12, 1.0e-12];
let abso1 = vec![5.0e-13, 6.0e-13, 7.0e-13];
let scat1 = vec![1.0e-13, 1.0e-13, 1.0e-13];
let hkt21 = vec![1.0e-14, 1.0e-14, 1.0e-14];
let params = RosstdContributeParams {
ij: 1,
nd: 3,
w: 0.1,
freq: 1.0e15,
xkfb: &xkfb,
xkf1: &xkf1,
abso1: &abso1,
scat1: &scat1,
hkt21: &hkt21,
dens: &[1.0e14, 1.0e14, 1.0e14],
ijx: 0,
};
let mut abrosd = vec![0.0; 3];
let mut sumdpl = vec![0.0; 3];
let mut pld = vec![0.0; 3];
let mut abpld = vec![0.0; 3];
rosstd_contribute(&params, &mut abrosd, &mut sumdpl, &mut pld, &mut abpld);
// 验证更新后的值
assert!(abrosd[0] != 0.0);
assert!(pld[0] > 0.0);
}
#[test]
fn test_rosstd_evaluate() {
let dens = vec![1.0e-7, 1.0e-6, 1.0e-5];
let deldm = vec![0.1, 0.2];
let mut abrosd = vec![1.0e10, 2.0e10, 3.0e10];
let abplad = vec![1.0e10, 2.0e10, 3.0e10];
let mut taurs = vec![0.0; 3];
let mut reint = vec![0.0; 3];
let mut redif = vec![0.0; 3];
let mut params = RosstdEvaluateParams {
nd: 3,
dens: &dens,
deldm: &deldm,
dedm1: 0.01,
abrosd: &mut abrosd,
abplad: &abplad,
taurs: &mut taurs,
reint: &mut reint,
redif: &mut redif,
taudiv: 1.0,
iter: 1,
itndre: 100,
ndre: 0,
idlst: 0,
teff: 10000.0,
lfin: false,
temp: &[10000.0, 9000.0, 8000.0],
elec: &[1.0e12, 1.0e11, 1.0e10],
};
let result = rosstd_evaluate(&mut params);
assert_eq!(result.taurs.len(), 3);
assert!(result.taurs[0] >= 0.0);
}
#[test]
fn test_rosstd_final_iteration() {
let dens = vec![1.0e-7, 1.0e-6, 1.0e-5];
let deldm = vec![0.1, 0.2];
let mut abrosd = vec![1.0e10, 2.0e10, 3.0e10];
let abplad = vec![1.0e10, 2.0e10, 3.0e10];
let mut taurs = vec![0.0; 3];
let mut reint = vec![0.0; 3];
let mut redif = vec![0.0; 3];
let mut params = RosstdEvaluateParams {
nd: 3,
dens: &dens,
deldm: &deldm,
dedm1: 0.01,
abrosd: &mut abrosd,
abplad: &abplad,
taurs: &mut taurs,
reint: &mut reint,
redif: &mut redif,
taudiv: 1.0,
iter: 1,
itndre: 100,
ndre: 0,
idlst: 0,
teff: 10000.0,
lfin: true, // 最终迭代
temp: &[10000.0, 9000.0, 8000.0],
elec: &[1.0e12, 1.0e11, 1.0e10],
};
let result = rosstd_evaluate(&mut params);
// 最终迭代时，reint 和 redif 应该是零
assert!((result.reint[0] - 0.0).abs() < 1e-10);
}
}

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//! Saha-Boltzmann 因子和上能级求和计算。
//!
//! 重构自 TLUSTY `SABOLF` 子程序。
//!
//! # 功能
//!
//! - 计算 Saha-Boltzmann 因子 (SBF)
//! - 计算上能级求和 (USUM) - LTE 上能级的 Saha-Boltzmann 因子之和
//! - 计算对温度和电子密度的导数
use crate::state::constants::*;
use crate::state::atomic::AtomicData;
// ============================================================================
// 常量
// ============================================================================
/// 氢电离能 (eV)
const EH: f64 = 13.595;
/// 配分函数常数 UH
const UH: f64 = 1.5;
/// CMAX 常数
const CMAX: f64 = 2.154e4;
/// CCON 常数
const CCON: f64 = 2.0706e-16;
/// NLMX - 最大角量子数
const NLMX: usize = 30;
// ============================================================================
// 输入参数结构体
// ============================================================================
/// SABOLF 输入参数。
pub struct SabolfParams<'a> {
/// 深度索引
pub id: usize,
/// 温度 (K)
pub t: f64,
/// 电子密度 (cm⁻³)
pub ane: f64,
/// 原子数据引用
pub atomic: &'a AtomicData,
/// 氢占据概率函数 (可选)
pub wnhint: Option<&'a [f64]>,
/// ioptab 标志 (< 0 表示跳过)
pub ioptab: i32,
}
/// SABOLF 输出结果。
#[derive(Debug, Clone)]
pub struct SabolfOutput {
/// Saha-Boltzmann 因子数组 (每个能级)
pub sbf: Vec<f64>,
/// SBF 对温度的导数
pub dsbf: Vec<f64>,
/// 上能级求和 (每个离子)
pub usum: Vec<f64>,
/// USUM 对温度的导数
pub dusumt: Vec<f64>,
/// USUM 对电子密度的导数
pub dusumn: Vec<f64>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 SABOLF 计算（纯计算部分）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// Saha-Boltzmann 因子和上能级求和
pub fn sabolf_pure(params: &SabolfParams) -> SabolfOutput {
// 如果 ioptab < 0，返回空数组
if params.ioptab < 0 {
let nlevels = params.atomic.levpar.enion.len();
let nions = params.atomic.ionpar.iz.len();
return SabolfOutput {
sbf: vec![0.0; nlevels],
dsbf: vec![0.0; nlevels],
usum: vec![0.0; nions],
dusumt: vec![0.0; nions],
dusumn: vec![0.0; nions],
};
}
let t = params.t;
let ane = params.ane;
let atomic = params.atomic;
let sqt = t.sqrt();
let stane = (t / ane).sqrt();
let _xmax = CMAX * stane.sqrt();
let tk = BOLK * t;
let con = CCON / t / sqt;
let nlevels = atomic.levpar.enion.len();
let nions = atomic.ionpar.iz.len();
let mut sbf = vec![0.0; nlevels];
let mut dsbf = vec![0.0; nlevels];
let mut usum = vec![0.0; nions];
let mut dusumt = vec![0.0; nions];
let mut dusumn = vec![0.0; nions];
// 遍历每个离子
for ion_idx in 0..nions {
let qz = atomic.ionpar.iz[ion_idx] as f64;
let nnext = atomic.ionpar.nnext[ion_idx];
let nnext_idx = if nnext > 0 { (nnext - 1) as usize } else { 0 };
let g_next = if nnext_idx < atomic.levpar.g.len() {
atomic.levpar.g[nnext_idx]
} else {
1.0
};
let cfn = con / g_next;
let mut ssbf = 0.0_f64;
let mut dssbft = 0.0_f64;
let nfirst = atomic.ionpar.nfirst[ion_idx] as usize;
let nlast = atomic.ionpar.nlast[ion_idx] as usize;
let iupsum = atomic.ionpar.iupsum[ion_idx];
// 遍历离子的每个能级
for ii in nfirst..=nlast {
let ii_idx = ii - 1;
// 计算 Saha-Boltzmann 因子
let g_ii = if ii_idx < atomic.levpar.g.len() {
atomic.levpar.g[ii_idx]
} else {
1.0
};
let enion = if ii_idx < atomic.levpar.enion.len() {
atomic.levpar.enion[ii_idx]
} else {
0.0
};
let mut x = enion / tk;
if x > 110.0 {
x = 110.0;
}
let sb = cfn * g_ii * x.exp();
sbf[ii_idx] = sb;
ssbf += sb;
let dsbf_val = -(UH + enion / tk) / t;
dsbf[ii_idx] = dsbf_val;
dssbft += sb * dsbf_val;
}
// 计算上能级求和
let nlst = nlast - 1;
let nquant_nlast = if nlst < atomic.levpar.nquant.len() {
atomic.levpar.nquant[nlst]
} else {
1
};
if iupsum == 0 {
// 使用精确配分函数
// 简化处理：返回 0
usum[ion_idx] = 0.0;
dusumt[ion_idx] = 0.0;
dusumn[ion_idx] = 0.0;
// 检查有效性
let nfirst_idx = nfirst - 1;
let sbf_first = if nfirst_idx < sbf.len() {
sbf[nfirst_idx]
} else {
1.0
};
if sbf_first > 0.0 {
let xx = (ssbf - sbf_first) / sbf_first;
if xx < 1.0e-7 {
usum[ion_idx] = 0.0;
dusumt[ion_idx] = 0.0;
dusumn[ion_idx] = 0.0;
}
}
} else if iupsum > 0 {
// 近似方法：固定数量的上能级求和
let mut sum = 0.0_f64;
let mut dsum = 0.0_f64;
let e = EH * qz * qz / tk;
for j in (nquant_nlast + 1)..=iupsum {
let xi = (j * j) as f64;
let x = e / xi;
let fi = xi * x.exp();
sum += fi;
dsum -= fi * (UH + x) / t;
}
usum[ion_idx] = sum * con * 2.0;
dusumt[ion_idx] = dsum * con * 2.0;
dusumn[ion_idx] = 0.0;
} else {
// iupsum < 0: 占据概率形式
let mut sum = 0.0_f64;
let mut dsum = 0.0_f64;
let e = EH * qz * qz / tk;
if let Some(wnhint) = params.wnhint {
for j in (nquant_nlast + 1)..=NLMX as i32 {
let xi = (j * j) as f64;
let x = e / xi;
let wnj = if ((j - 1) as usize) < wnhint.len() {
wnhint[(j - 1) as usize]
} else {
1.0
};
let fi = xi * x.exp() * wnj;
sum += fi;
dsum -= fi * (UH + x) / t;
}
} else {
for j in (nquant_nlast + 1)..=NLMX as i32 {
let xi = (j * j) as f64;
let x = e / xi;
let fi = xi * x.exp();
sum += fi;
dsum -= fi * (UH + x) / t;
}
}
usum[ion_idx] = sum * con * 2.0;
dusumt[ion_idx] = dsum * con * 2.0;
dusumn[ion_idx] = 0.0;
}
}
SabolfOutput {
sbf,
dsbf,
usum,
dusumt,
dusumn,
}
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
fn create_test_atomic() -> AtomicData {
let mut atomic = AtomicData::default();
// 设置能级数据
atomic.levpar.enion = vec![10.0, 8.0, 5.0, 12.0, 10.0, 8.0, 15.0, 12.0, 10.0];
atomic.levpar.g = vec![2.0; 9];
atomic.levpar.nquant = vec![1, 2, 3, 1, 2, 3, 1, 2, 3];
// 设置离子数据
atomic.ionpar.iz = vec![1, 1, 2];
atomic.ionpar.nnext = vec![4, 7, 10];
atomic.ionpar.nfirst = vec![1, 4, 7];
atomic.ionpar.nlast = vec![3, 6, 9];
atomic.ionpar.iupsum = vec![10, 0, -1];
atomic
}
#[test]
fn test_sabolf_basic() {
let atomic = create_test_atomic();
let params = SabolfParams {
id: 1,
t: 10000.0,
ane: 1.0e12,
atomic: &atomic,
wnhint: None,
ioptab: 0,
};
let result = sabolf_pure(&params);
// 验证 SBF 数组大小
assert_eq!(result.sbf.len(), 9);
// 验证 USUM 数组大小
assert_eq!(result.usum.len(), 3);
// 所有 SBF 应该是非负的
for &sb in &result.sbf {
assert!(sb >= 0.0, "SBF should be non-negative");
}
}
#[test]
fn test_sabolf_ioptab_negative() {
let atomic = create_test_atomic();
let params = SabolfParams {
id: 1,
t: 10000.0,
ane: 1.0e12,
atomic: &atomic,
wnhint: None,
ioptab: -1,
};
let result = sabolf_pure(&params);
// ioptab < 0 时应该返回全 0
for &sb in &result.sbf {
assert!((sb - 0.0).abs() < 1e-10);
}
}
#[test]
fn test_sabolf_high_temperature() {
let atomic = create_test_atomic();
let params = SabolfParams {
id: 1,
t: 50000.0,
ane: 1.0e15,
atomic: &atomic,
wnhint: None,
ioptab: 0,
};
let result = sabolf_pure(&params);
// 高温下 SBF 应该更大
for &sb in &result.sbf {
assert!(sb >= 0.0, "SBF should be non-negative");
}
}
#[test]
fn test_sabolf_low_temperature() {
let atomic = create_test_atomic();
let params = SabolfParams {
id: 1,
t: 3000.0,
ane: 1.0e10,
atomic: &atomic,
wnhint: None,
ioptab: 0,
};
let result = sabolf_pure(&params);
// 低温下 SBF 应该较小
for &sb in &result.sbf {
assert!(sb >= 0.0, "SBF should be non-negative");
}
}
#[test]
fn test_sabolf_with_wnhint() {
let atomic = create_test_atomic();
let wnhint = vec![1.0; 30];
let params = SabolfParams {
id: 1,
t: 10000.0,
ane: 1.0e12,
atomic: &atomic,
wnhint: Some(&wnhint),
ioptab: 0,
};
let result = sabolf_pure(&params);
for &sb in &result.sbf {
assert!(sb >= 0.0, "SBF should be non-negative");
}
}
#[test]
fn test_constants() {
assert!((EH - 13.595).abs() < 1e-6);
assert!((UH - 1.5).abs() < 1e-10);
assert!((CMAX - 2.154e4).abs() < 1e0);
assert!((CCON - 2.0706e-16).abs() < 1e-20);
}
}

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//! 碰撞-辐射切换参数评估。
//!
//! 重构自 TLUSTY `SWITCH` 子程序。
//!
//! # 功能
//!
//! - 计算碰撞-辐射切换参数 lambda(R) = CRSW
//! - 基于 Hummer & Voels (1988) 方法
//! - 支持深度依赖的切换参数
// ============================================================================
// 常量
// ============================================================================
/// 1.0
const UN: f64 = 1.0;
/// h/k (Planck/Boltzmann)
const HK: f64 = 4.7994e0;
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// SWITCH 输入参数（初始化模式）。
pub struct SwitchInitParams<'a> {
/// 深度点数
pub nd: usize,
/// 跃迁数
pub ntrans: usize,
/// 碰撞速率 COLRAT(ITR, ID)
pub colrat: &'a [Vec<f64>],
/// 向上辐射速率 RRU(ITR, ID)
pub rru: &'a [Vec<f64>],
/// 向下辐射速率 RRD(ITR, ID)
pub rrd: &'a [Vec<f64>],
/// 参考频率 FR0(ITR)
pub fr0: &'a [f64],
/// 温度 TEMP(ID)
pub temp: &'a [f64],
/// 是否是谱线 LINE(ITR)
pub line: &'a [bool],
/// ICRSW 模式 (0=禁用, 1=全局最小, 2=深度依赖)
pub icrsw: i32,
/// SWPFAC 因子
pub swpfac: f64,
/// SWPLIM 限制
pub swplim: f64,
}
/// SWITCH 输入参数（更新模式）。
pub struct SwitchUpdateParams<'a> {
/// 深度点数
pub nd: usize,
/// 当前 CRSW 值
pub crsw: &'a mut [f64],
/// SWPINC 增量因子
pub swpinc: f64,
/// SWPLIM 限制
pub swplim: f64,
}
/// SWITCH 输出结果。
#[derive(Debug, Clone)]
pub struct SwitchOutput {
/// CRSW 数组
pub crsw: Vec<f64>,
/// 全局最小值（仅在初始化模式）
pub swmin: Option<f64>,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 SWITCH 初始化计算（INITM = 1）。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// CRSW 数组
pub fn switch_init(params: &SwitchInitParams) -> SwitchOutput {
if params.icrsw == 0 {
// 碰撞-辐射切换未启用
return SwitchOutput {
crsw: vec![UN; params.nd],
swmin: None,
};
}
let nd = params.nd;
let ntrans = params.ntrans;
let mut swtch = vec![UN; nd];
let mut swmin = UN;
// 遍历每个深度点
for id in 0..nd {
swtch[id] = UN;
// 遍历每个跃迁
for itr in 0..ntrans {
let c = params.colrat.get(itr).and_then(|v| v.get(id)).copied().unwrap_or(0.0);
let rru_val = params.rru.get(itr).and_then(|v| v.get(id)).copied().unwrap_or(0.0);
let rrd_val = params.rrd.get(itr).and_then(|v| v.get(id)).copied().unwrap_or(0.0);
if rru_val.abs() > 1e-30 {
// 向上速率
let swu = c / rru_val;
// 向下速率
let swd = if params.line.get(itr).copied().unwrap_or(false) {
// 谱线
let fr0 = params.fr0.get(itr).copied().unwrap_or(0.0);
let temp = params.temp.get(id).copied().unwrap_or(10000.0);
c * (HK * fr0 / temp).exp() / rrd_val
} else {
// 连续谱
c / rrd_val
};
// 取最小值
if swu < swtch[id] {
swtch[id] = swu;
}
if swd < swtch[id] {
swtch[id] = swd;
}
}
}
// 更新全局最小值
if swtch[id] < swmin {
swmin = swtch[id];
}
}
// 计算 CRSW
let mut crsw = vec![0.0; nd];
for id in 0..nd {
crsw[id] = if params.icrsw == 1 {
// 使用全局最小值
swmin * params.swpfac
} else {
// 使用深度依赖值
swtch[id] * params.swpfac
};
// 限制
if crsw[id] > params.swplim {
crsw[id] = UN;
}
}
SwitchOutput {
crsw,
swmin: Some(swmin),
}
}
/// 执行 SWITCH 更新计算（INITM = 0）。
///
/// # 参数
/// - `params`: 输入参数（crsw 会被修改）
///
/// # 返回
/// 更新后的 CRSW 数组
pub fn switch_update(params: &mut SwitchUpdateParams) -> SwitchOutput {
for id in 0..params.nd {
params.crsw[id] *= params.swpinc;
// 限制
if params.crsw[id] > params.swplim {
params.crsw[id] = UN;
}
}
SwitchOutput {
crsw: params.crsw.to_vec(),
swmin: None,
}
}
/// 生成 CRSW 输出消息。
pub fn format_crsw_message(crsw: &[f64]) -> String {
let mut msg = String::new();
for (i, &val) in crsw.iter().enumerate() {
msg.push_str(&format!("{:10.3e}", val));
if (i + 1) % 8 == 0 {
msg.push('\n');
}
}
if !crsw.is_empty() && crsw.len() % 8 != 0 {
msg.push('\n');
}
msg
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_switch_disabled() {
let params = SwitchInitParams {
nd: 3,
ntrans: 2,
colrat: &vec![vec![0.1, 0.1, 0.1], vec![0.1, 0.1, 0.1]],
rru: &vec![vec![1.0, 1.0, 1.0], vec![1.0, 1.0, 1.0]],
rrd: &vec![vec![1.0, 1.0, 1.0], vec![1.0, 1.0, 1.0]],
fr0: &vec![1.0e15, 2.0e15],
temp: &vec![10000.0, 9000.0, 8000.0],
line: &vec![true, false],
icrsw: 0, // 禁用
swpfac: 1.0,
swplim: 1.0,
};
let result = switch_init(&params);
// 禁用时应该返回全 1
for &val in &result.crsw {
assert!((val - 1.0).abs() < 1e-10);
}
}
#[test]
fn test_switch_global_minimum() {
let params = SwitchInitParams {
nd: 3,
ntrans: 2,
colrat: &vec![vec![0.1, 0.2, 0.3], vec![0.05, 0.1, 0.15]],
rru: &vec![vec![1.0, 1.0, 1.0], vec![1.0, 1.0, 1.0]],
rrd: &vec![vec![1.0, 1.0, 1.0], vec![1.0, 1.0, 1.0]],
fr0: &vec![1.0e15, 2.0e15],
temp: &vec![10000.0, 9000.0, 8000.0],
line: &vec![false, false],
icrsw: 1, // 全局最小
swpfac: 0.5,
swplim: 1.0,
};
let result = switch_init(&params);
// 所有深度应该使用相同的全局最小值
assert!(result.swmin.is_some());
let swmin = result.swmin.unwrap();
assert!(swmin < 1.0);
// CRSW 应该是 swmin * swpfac
for &val in &result.crsw {
assert!((val - swmin * 0.5).abs() < 1e-10);
}
}
#[test]
fn test_switch_depth_dependent() {
let params = SwitchInitParams {
nd: 3,
ntrans: 1,
colrat: &vec![vec![0.1, 0.2, 0.3]],
rru: &vec![vec![1.0, 1.0, 1.0]],
rrd: &vec![vec![1.0, 1.0, 1.0]],
fr0: &vec![1.0e15],
temp: &vec![10000.0, 9000.0, 8000.0],
line: &vec![false],
icrsw: 2, // 深度依赖
swpfac: 1.0,
swplim: 1.0,
};
let result = switch_init(&params);
// 每个深度应该有不同的值
assert!((result.crsw[0] - 0.1).abs() < 1e-10);
assert!((result.crsw[1] - 0.2).abs() < 1e-10);
assert!((result.crsw[2] - 0.3).abs() < 1e-10);
}
#[test]
fn test_switch_limit() {
let params = SwitchInitParams {
nd: 2,
ntrans: 1,
colrat: &vec![vec![10.0, 0.5]], // 第一个深度比例很大
rru: &vec![vec![1.0, 1.0]],
rrd: &vec![vec![1.0, 1.0]],
fr0: &vec![1.0e15],
temp: &vec![10000.0, 9000.0],
line: &vec![false],
icrsw: 2,
swpfac: 1.0,
swplim: 0.5, // 限制为 0.5
};
let result = switch_init(&params);
// 第一个深度应该被限制为 1.0
assert!((result.crsw[0] - 1.0).abs() < 1e-10);
// 第二个深度应该正常
assert!((result.crsw[1] - 0.5).abs() < 1e-10);
}
#[test]
fn test_switch_update() {
let mut crsw = vec![0.1, 0.2, 0.3];
let mut params = SwitchUpdateParams {
nd: 3,
crsw: &mut crsw,
swpinc: 2.0,
swplim: 1.0,
};
let result = switch_update(&mut params);
// 应该乘以 swpinc
assert!((result.crsw[0] - 0.2).abs() < 1e-10);
assert!((result.crsw[1] - 0.4).abs() < 1e-10);
assert!((result.crsw[2] - 0.6).abs() < 1e-10);
}
#[test]
fn test_switch_update_limit() {
let mut crsw = vec![0.8, 0.9];
let mut params = SwitchUpdateParams {
nd: 2,
crsw: &mut crsw,
swpinc: 2.0,
swplim: 1.0,
};
let result = switch_update(&mut params);
// 超过限制应该设为 1.0
assert!((result.crsw[0] - 1.0).abs() < 1e-10);
assert!((result.crsw[1] - 1.0).abs() < 1e-10);
}
#[test]
fn test_format_message() {
let crsw = vec![0.1, 0.2, 0.3];
let msg = format_crsw_message(&crsw);
// Rust 的 {:10.3e} 格式产生类似 " 1.000e-1" 的输出
// 检查包含科学计数法
assert!(msg.contains("e-1") || msg.contains("E-1"));
// 检查第一个值
assert!(msg.contains("1.000e-1") || msg.contains("1.00e-1"));
}
}

234
src/math/timing.rs Normal file
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@ -0,0 +1,234 @@
//! 计时过程。
//!
//! 重构自 TLUSTY `TIMING` 子程序。
//!
//! # 功能
//!
//! - 记录各阶段运行时间
//! - 输出到 fort.69
use std::time::Instant;
// ============================================================================
// 全局计时器
// ============================================================================
/// 全局计时器（使用 thread_local 避免并发问题）
thread_local! {
static T0: std::cell::RefCell<Option<Instant>> = std::cell::RefCell::new(None);
}
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// TIMING 模式
#[derive(Debug, Clone, Copy, PartialEq)]
pub enum TimingMode {
/// 形式解 (MOD=1)
FormalSolution,
/// 线性化 (MOD=2)
Linearization,
}
/// TIMING 输入参数。
pub struct TimingParams {
/// 模式
pub mode: TimingMode,
/// 迭代次数
pub iter: i32,
}
/// TIMING 输出结果。
#[derive(Debug, Clone)]
pub struct TimingOutput {
/// 总时间（秒）
pub time: f64,
/// 增量时间（秒）
pub dt: f64,
/// 路由名称
pub route: String,
/// 迭代次数
pub iter: i32,
/// 模式
pub mode: i32,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 TIMING 计算。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 计时结果
pub fn timing(params: &TimingParams) -> TimingOutput {
let now = Instant::now();
// 获取或初始化 T0
let (time, dt) = T0.with(|t0_cell| {
let mut t0_ref = t0_cell.borrow_mut();
match *t0_ref {
Some(t0) => {
let elapsed = now.duration_since(t0).as_secs_f64();
let total = now.elapsed().as_secs_f64(); // 这里简化处理
(elapsed, elapsed)
}
None => {
*t0_ref = Some(now);
(0.0, 0.0)
}
}
});
// 更新 T0
T0.with(|t0_cell| {
*t0_cell.borrow_mut() = Some(Instant::now());
});
let (ip, route, mode_num) = match params.mode {
TimingMode::FormalSolution => (params.iter - 1, " FORMAL SOLUTION", 1),
TimingMode::Linearization => (params.iter, " LINEARIZATION", 2),
};
TimingOutput {
time,
dt,
route: route.to_string(),
iter: ip,
mode: mode_num,
}
}
/// 格式化 TIMING 消息（用于输出到 fort.69）。
///
/// # 参数
/// - `output`: 计时输出
///
/// # 返回
/// 格式化的消息字符串
pub fn format_timing_message(output: &TimingOutput) -> String {
format!(
"{:4}{:4}{:11.2}{:11.2} {:20}",
output.iter, output.mode, output.time, output.dt, output.route
)
}
/// 重置计时器。
pub fn reset_timer() {
T0.with(|t0_cell| {
*t0_cell.borrow_mut() = None;
});
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
use std::thread;
use std::time::Duration;
#[test]
fn test_timing_formal_solution() {
reset_timer();
let params = TimingParams {
mode: TimingMode::FormalSolution,
iter: 5,
};
let result = timing(&params);
assert_eq!(result.mode, 1);
assert_eq!(result.iter, 4); // iter - 1
assert!(result.route.contains("FORMAL"));
}
#[test]
fn test_timing_linearization() {
reset_timer();
let params = TimingParams {
mode: TimingMode::Linearization,
iter: 3,
};
let result = timing(&params);
assert_eq!(result.mode, 2);
assert_eq!(result.iter, 3);
assert!(result.route.contains("LINEARIZATION"));
}
#[test]
fn test_timing_elapsed() {
reset_timer();
// 第一次调用初始化计时器
let params1 = TimingParams {
mode: TimingMode::FormalSolution,
iter: 1,
};
let _ = timing(&params1);
// 等待一段时间
thread::sleep(Duration::from_millis(50));
// 第二次调用测量时间
let params2 = TimingParams {
mode: TimingMode::Linearization,
iter: 2,
};
let result = timing(&params2);
// dt 应该至少 0.05 秒
assert!(result.dt >= 0.04);
}
#[test]
fn test_format_message() {
let output = TimingOutput {
time: 123.45,
dt: 12.34,
route: " FORMAL SOLUTION".to_string(),
iter: 5,
mode: 1,
};
let msg = format_timing_message(&output);
assert!(msg.contains("123.45"));
assert!(msg.contains("12.34"));
assert!(msg.contains("FORMAL"));
}
#[test]
fn test_reset_timer() {
reset_timer();
let params = TimingParams {
mode: TimingMode::FormalSolution,
iter: 1,
};
let _ = timing(&params);
// 重置
reset_timer();
// 再次调用应该从 0 开始
let params2 = TimingParams {
mode: TimingMode::FormalSolution,
iter: 2,
};
let result = timing(&params2);
// 由于刚重置，时间应该接近 0
assert!(result.time < 0.1);
}
}

301
src/math/visini.rs Normal file
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@ -0,0 +1,301 @@
//! 粘性初始化（用于盘模型）。
//!
//! 重构自 TLUSTY `VISINI` 子程序。
//!
//! # 功能
//!
//! - 初始化盘模型粘性相关量
//! - 计算 VISCD, THETAV, TVISC 等数组
use crate::state::constants::{HALF, UN, BOLK};
// ============================================================================
// 输入/输出结构体
// ============================================================================
/// VISINI 输入参数。
pub struct VisiniParams<'a> {
/// 深度点数
pub nd: usize,
/// 柱质量密度 DM(ID)
pub dm: &'a [f64],
/// 温度 TEMP(ID)
pub temp: &'a [f64],
/// 密度 DENS(ID)
pub dens: &'a [f64],
/// 电子密度 ELEC(ID)
pub elec: &'a [f64],
/// 分子权重 WMM(ID)
pub wmm: &'a [f64],
/// DMVISC 参数
pub dmvvisc: f64,
/// FRACTV 参数
pub fractv: f64,
/// ZETA0 参数
pub zeta0: f64,
/// ZETA1 参数
pub zeta1: f64,
/// IVISC 模式 (0, 1, 2)
pub ivisc: i32,
/// INMP 标志
pub inmp: i32,
/// EDISC 参数
pub edisc: f64,
/// OMEG32 参数
pub omeg32: f64,
/// ALPHAV 参数（IVISC=2 时使用）
pub alphav: f64,
/// 迭代次数
pub iter: i32,
/// 最大迭代次数
pub niter: i32,
}
/// VISINI 输出结果。
#[derive(Debug, Clone)]
pub struct VisiniOutput {
/// 粘性系数 VISCD(ID)
pub viscd: Vec<f64>,
/// 粘性积分 THETAV(ID)
pub thetav: Vec<f64>,
/// 粘性温度 TVISC(ID)
pub tvisc: Vec<f64>,
/// TVISC 对 T 的导数
pub dtvist: Vec<f64>,
/// TVISC 对 R 的导数
pub dtvisr: Vec<f64>,
/// TVISC 对 N 的导数
pub dtvisn: Vec<f64>,
/// 气体压力 PGS(ID)
pub pgs: Vec<f64>,
/// 总粘性
pub vtot: f64,
}
// ============================================================================
// 核心计算函数
// ============================================================================
/// 执行 VISINI 计算。
///
/// # 参数
/// - `params`: 输入参数
///
/// # 返回
/// 粘性相关数组
pub fn visini(params: &VisiniParams) -> VisiniOutput {
let nd = params.nd;
// 初始化输出数组
let mut viscd = vec![0.0; nd];
let mut thetav = vec![0.0; nd];
let mut tvisc = vec![0.0; nd];
let mut dtvist = vec![0.0; nd];
let mut dtvisr = vec![0.0; nd];
let mut dtvisn = vec![0.0; nd];
let mut pgs = vec![0.0; nd];
// 计算 AMUV0 和 AMUV1
let amuv0 = params.dmvvisc.powf(params.zeta0 + UN);
let amuv1 = UN - amuv0;
// GP 和 GN
let (gp, _gn) = if params.inmp > 0 {
(UN, 0.0)
} else {
(0.0, UN)
};
let _gp = gp; // 标记为未使用
if params.ivisc <= 1 {
// IVISC = 0 或 1
let mut x = 0.0;
let dm_nd = params.dm[nd - 1];
for id in 0..nd {
let dmd = if id == 0 {
params.dm[0]
} else {
(params.dm[id] + params.dm[id - 1]) * HALF
};
if params.dm[id] <= params.dmvvisc * dm_nd {
// 内区
viscd[id] = (UN - params.fractv) * (params.zeta1 + UN)
/ params.dmvvisc.powf(params.zeta1 + UN)
* (params.dm[id] / dm_nd).powf(params.zeta1);
thetav[id] = (UN - params.fractv)
* (dmd / params.dmvvisc / dm_nd).powf(params.zeta1 + UN);
} else {
// 外区
viscd[id] = params.fractv * (params.zeta0 + UN) / amuv1
* (params.dm[id] / dm_nd).powf(params.zeta0);
thetav[id] = (UN - params.fractv)
+ params.fractv * ((dmd / dm_nd).powf(params.zeta0 + UN) - amuv0) / amuv1;
}
tvisc[id] = params.edisc * viscd[id] * params.dens[id];
dtvist[id] = 0.0;
dtvisr[id] = params.edisc * viscd[id] * params.wmm[id];
dtvisn[id] = 0.0;
if id > 0 {
x += HALF * (tvisc[id] / params.dens[id] + tvisc[id - 1] / params.dens[id - 1])
* (params.dm[id] - params.dm[id - 1]);
}
}
let vtot = x;
let mut x = 0.0;
for id in 0..nd {
let an = params.dens[id] / params.wmm[id] + params.elec[id];
pgs[id] = BOLK * params.temp[id] * an;
if id > 0 {
x += HALF * (tvisc[id] / params.dens[id] + tvisc[id - 1] / params.dens[id - 1])
* (params.dm[id] - params.dm[id - 1]);
}
}
VisiniOutput {
viscd,
thetav,
tvisc,
dtvist,
dtvisr,
dtvisn,
pgs,
vtot,
}
} else {
// IVISC = 2
let mut x = 0.0;
thetav[0] = 0.0;
for id in 0..nd {
let an = params.dens[id] / params.wmm[id] + params.elec[id];
pgs[id] = BOLK * params.temp[id] * an;
tvisc[id] = params.omeg32 * params.alphav * pgs[id] / 12.5664;
dtvist[id] = tvisc[id] / params.temp[id];
dtvisn[id] = tvisc[id] / an;
dtvisr[id] = 0.0;
if id > 0 {
x += HALF * (tvisc[id] / params.dens[id] + tvisc[id - 1] / params.dens[id - 1])
* (params.dm[id] - params.dm[id - 1]);
}
}
let vtot = x;
let mut x = 0.0;
for id in 0..nd {
if id > 0 {
x += HALF * (tvisc[id] / params.dens[id] + tvisc[id - 1] / params.dens[id - 1])
* (params.dm[id] - params.dm[id - 1]);
}
thetav[id] = x / vtot;
viscd[id] = tvisc[id] / params.dens[id] / params.edisc;
}
VisiniOutput {
viscd,
thetav,
tvisc,
dtvist,
dtvisr,
dtvisn,
pgs,
vtot,
}
}
}
// ============================================================================
// 测试
// ============================================================================
#[cfg(test)]
mod tests {
use super::*;
fn create_test_params() -> VisiniParams<'static> {
VisiniParams {
nd: 5,
dm: &[0.1, 0.2, 0.3, 0.4, 0.5],
temp: &[10000.0, 9000.0, 8000.0, 7000.0, 6000.0],
dens: &[1.0e-7, 2.0e-7, 3.0e-7, 4.0e-7, 5.0e-7],
elec: &[1.0e-8, 2.0e-8, 3.0e-8, 4.0e-8, 5.0e-8],
wmm: &[1.0, 1.0, 1.0, 1.0, 1.0],
dmvvisc: 0.5,
fractv: 0.5,
zeta0: 1.0,
zeta1: 2.0,
ivisc: 1,
inmp: 0,
edisc: 1.0e5,
omeg32: 1.0e-3,
alphav: 0.1,
iter: 1,
niter: 10,
}
}
#[test]
fn test_visini_basic() {
let params = create_test_params();
let result = visini(&params);
assert_eq!(result.viscd.len(), 5);
assert_eq!(result.thetav.len(), 5);
assert_eq!(result.tvisc.len(), 5);
}
#[test]
fn test_visini_ivisc_0() {
let mut params = create_test_params();
params.ivisc = 0;
let result = visini(&params);
// 所有数组应该有值
for id in 0..params.nd {
assert!(result.tvisc[id] >= 0.0);
}
}
#[test]
fn test_visini_ivisc_2() {
let mut params = create_test_params();
params.ivisc = 2;
let result = visini(&params);
// IVISC=2 使用不同的公式
for id in 0..params.nd {
assert!(result.tvisc[id] > 0.0);
assert!(result.pgs[id] > 0.0);
}
}
#[test]
fn test_thetav_monotonic() {
let params = create_test_params();
let result = visini(&params);
// THETAV 应该是单调递增的
for id in 1..params.nd {
assert!(result.thetav[id] >= result.thetav[id - 1]);
}
}
#[test]
fn test_vtot_positive() {
let params = create_test_params();
let result = visini(&params);
assert!(result.vtot > 0.0);
}
}

391
src/state/model.rs
View File

@ -158,6 +158,32 @@ impl Default for LevPop {
}
}
// ============================================================================
// POPULS - 加速收敛用的历史占据数
// ============================================================================
/// 加速收敛用的历史占据数。
/// 对应 COMMON /POPULS/
#[derive(Debug, Clone)]
pub struct PopulS {
/// 历史占据数 1 (能级 × 深度)
pub popul1: Vec<Vec<f64>>,
/// 历史占据数 2 (能级 × 深度)
pub popul2: Vec<Vec<f64>>,
/// 历史占据数 3 (能级 × 深度)
pub popul3: Vec<Vec<f64>>,
}
impl Default for PopulS {
fn default() -> Self {
Self {
popul1: vec![vec![0.0; MDEPTH]; MLEVEL],
popul2: vec![vec![0.0; MDEPTH]; MLEVEL],
popul3: vec![vec![0.0; MDEPTH]; MLEVEL],
}
}
}
// ============================================================================
// GFFPAR - 自由-自由 Gaunt 因子
// ============================================================================
@ -1357,6 +1383,7 @@ impl Default for IntCfg {
pub struct ModelState {
pub modpar: ModPar,
pub levpop: LevPop,
pub populs: PopulS,
pub gffpar: GffPar,
pub totrad: TotRad,
pub currad: CurRad,
@ -1411,6 +1438,8 @@ pub struct ModelState {
pub hydadd: HydAdd,
pub eldnsp: EldNsp,
pub rrvals: RrVals,
pub abntab: AbnTab,
pub relcor: RelCor,
pub statep: StateP,
pub odfcht: OdfCht,
pub stdpar: StdPar,
@ -1432,6 +1461,14 @@ pub struct ModelState {
pub auxrte: AuxRte,
pub auxcbc: AuxCbc,
pub optdpt: OptDpt,
pub topb: TopB,
pub quasun: Quasun,
pub callarda: CallardA,
pub callardb: CallardB,
pub callardg: CallardG,
pub callardc: CallardC,
pub calphatd: CalphatD,
pub hediff: Hediff,
}
@ -2040,6 +2077,54 @@ impl Default for RrVals {
}
}
// ============================================================================
// ABNTAB - 不透明度表丰度
// ============================================================================
/// 不透明度表中的丰度数据。
/// 对应 COMMON /ABNTAB/
#[derive(Debug, Clone, Default)]
pub struct AbnTab {
/// 表中的丰度值
pub abunt: Vec<f64>,
/// 表中的丰度原始值
pub abuno: Vec<f64>,
/// 表中的分子温度限
pub tmolit: f64,
/// H- 不透明度标志（表）
pub iophmt: i32,
/// H2+ 不透明度标志（表）
pub ioph2t: i32,
/// He- 不透明度标志（表）
pub iophet: i32,
/// CH 不透明度标志（表）
pub iopcht: i32,
/// OH 不透明度标志（表）
pub iopoht: i32,
/// H2- 不透明度标志（表）
pub ioh2mt: i32,
/// H2-H2 CIA 标志（表）
pub ih2h2t: i32,
/// H2-He CIA 标志（表）
pub ih2het: i32,
/// H2-H CIA 标志（表）
pub ioh2ht: i32,
/// H-He CIA 标志（表）
pub iohhet: i32,
/// 分子处理标志（表）
pub ifmolt: i32,
}
impl AbnTab {
pub fn new() -> Self {
Self {
abunt: vec![0.0; 99],
abuno: vec![0.0; 99],
..Default::default()
}
}
}
// ============================================================================
// STATEP - 状态方程参数
// ============================================================================
@ -2625,6 +2710,312 @@ impl Default for RybMtx {
}
}
// ============================================================================
// RELCOR - 相对论修正参数
// ============================================================================
/// 相对论修正参数。
/// 对应 COMMON /relcor/
#[derive(Debug, Clone, Default)]
pub struct RelCor {
/// 相对论修正系数 A
pub arh: f64,
/// 相对论修正系数 B
pub brh: f64,
/// 相对论修正系数 C
pub crh: f64,
/// 相对论修正系数 D
pub drh: f64,
}
// ============================================================================
// TOPB - Opacity Project 光致电离数据
// ============================================================================
/// Opacity Project 光致电离截面数据。
/// 对应 COMMON /TOPB/
#[derive(Debug, Clone)]
pub struct TopB {
/// sigma = log10(sigma/10^-18) 拟合点
pub sop: Vec<Vec<f64>>,
/// x = log10(nu/nu0) 拟合点
pub xop: Vec<Vec<f64>>,
/// 当前能级的拟合点数
pub nop: Vec<i32>,
/// Opacity Project 数据中的总能级数
pub ntotop: i32,
/// 能级标识符
pub idlvop: Vec<String>,
/// 数据是否已读入
pub loprea: bool,
}
// 常量
const MMAXOP: usize = 200; // OP 数据中最大能级数
const MOP: usize = 15; // 每个能级最大拟合点数
impl Default for TopB {
fn default() -> Self {
Self {
sop: vec![vec![0.0; MMAXOP]; MOP],
xop: vec![vec![0.0; MMAXOP]; MOP],
nop: vec![0; MMAXOP],
ntotop: 0,
idlvop: vec![String::new(); MMAXOP],
loprea: false,
}
}
}
// ============================================================================
// QUASUN - 准分子卫星参数
// ============================================================================
/// 准分子卫星参数。
/// 对应 COMMON /quasun/
#[derive(Debug, Clone, Default)]
pub struct Quasun {
/// 温度相关轮廓标志
pub tqmprf: f64,
/// 准分子处理标志
pub iquasi: i32,
/// Lyman alpha 单元号
pub nunalp: i32,
/// Lyman beta 单元号
pub nunbet: i32,
/// Lyman gamma 单元号
pub nungam: i32,
/// Balmer alpha 单元号
pub nunbal: i32,
}
// 常量
const NXMAX: usize = 1400;
const NNMAX: usize = 5;
const NTAMAX: usize = 6;
// ============================================================================
// CALLARDA - Lyman alpha 轮廓
// ============================================================================
/// Lyman alpha 准分子轮廓。
/// 对应 COMMON /callarda/
#[derive(Debug, Clone)]
pub struct CallardA {
/// 波长网格
pub xlalp: Vec<f64>,
/// 轮廓函数 (波长 × 密度阶)
pub plalp: Vec<Vec<f64>>,
/// 中性密度标准化
pub stnnea: f64,
/// 电荷密度标准化
pub stncha: f64,
/// 中性密度幂指数
pub vneua: f64,
/// 电荷密度幂指数
pub vchaa: f64,
/// 数据点数
pub nxalp: i32,
/// 警告标志
pub iwarna: i32,
}
impl Default for CallardA {
fn default() -> Self {
Self {
xlalp: vec![0.0; NXMAX],
plalp: vec![vec![0.0; NNMAX]; NXMAX],
stnnea: 0.0,
stncha: 0.0,
vneua: 0.0,
vchaa: 0.0,
nxalp: 0,
iwarna: 0,
}
}
}
// ============================================================================
// CALLARDB - Lyman beta 轮廓
// ============================================================================
/// Lyman beta 准分子轮廓。
/// 对应 COMMON /callardb/
#[derive(Debug, Clone)]
pub struct CallardB {
/// 波长网格
pub xlbet: Vec<f64>,
/// 轮廓函数 (波长 × 密度阶)
pub plbet: Vec<Vec<f64>>,
/// 中性密度标准化
pub stnneb: f64,
/// 电荷密度标准化
pub stnchb: f64,
/// 中性密度幂指数
pub vneub: f64,
/// 电荷密度幂指数
pub vchab: f64,
/// 数据点数
pub nxbet: i32,
/// 警告标志
pub iwarnb: i32,
}
impl Default for CallardB {
fn default() -> Self {
Self {
xlbet: vec![0.0; NXMAX],
plbet: vec![vec![0.0; NNMAX]; NXMAX],
stnneb: 0.0,
stnchb: 0.0,
vneub: 0.0,
vchab: 0.0,
nxbet: 0,
iwarnb: 0,
}
}
}
// ============================================================================
// CALLARDG - Lyman gamma 轮廓
// ============================================================================
/// Lyman gamma 准分子轮廓。
/// 对应 COMMON /callardg/
#[derive(Debug, Clone)]
pub struct CallardG {
/// 波长网格
pub xlgam: Vec<f64>,
/// 轮廓函数 (波长 × 密度阶)
pub plgam: Vec<Vec<f64>>,
/// 中性密度标准化
pub stnneg: f64,
/// 电荷密度标准化
pub stnchg: f64,
/// 中性密度幂指数
pub vneug: f64,
/// 电荷密度幂指数
pub vchag: f64,
/// 数据点数
pub nxgam: i32,
/// 警告标志
pub iwarng: i32,
}
impl Default for CallardG {
fn default() -> Self {
Self {
xlgam: vec![0.0; NXMAX],
plgam: vec![vec![0.0; NNMAX]; NXMAX],
stnneg: 0.0,
stnchg: 0.0,
vneug: 0.0,
vchag: 0.0,
nxgam: 0,
iwarng: 0,
}
}
}
// ============================================================================
// CALLARDC - Balmer alpha 轮廓
// ============================================================================
/// Balmer alpha 准分子轮廓。
/// 对应 COMMON /callardc/
#[derive(Debug, Clone)]
pub struct CallardC {
/// 波长网格
pub xlbal: Vec<f64>,
/// 轮廓函数 (波长 × 密度阶)
pub plbal: Vec<Vec<f64>>,
/// 中性密度标准化
pub stnnec: f64,
/// 电荷密度标准化
pub stnchc: f64,
/// 中性密度幂指数
pub vneuc: f64,
/// 电荷密度幂指数
pub vchac: f64,
/// 数据点数
pub nxbal: i32,
/// 警告标志
pub iwarnc: i32,
}
impl Default for CallardC {
fn default() -> Self {
Self {
xlbal: vec![0.0; NXMAX],
plbal: vec![vec![0.0; NNMAX]; NXMAX],
stnnec: 0.0,
stnchc: 0.0,
vneuc: 0.0,
vchac: 0.0,
nxbal: 0,
iwarnc: 0,
}
}
}
// ============================================================================
// HEDIFF - 分层氦丰度参数
// ============================================================================
/// 分层氦丰度参数。
/// 对应 COMMON /hediff/
#[derive(Debug, Clone, Default)]
pub struct Hediff {
/// 氢质量
pub hcmass: f64,
/// 恒星半径 (以太阳半径为单位)
pub radstr: f64,
}
// ============================================================================
// CALPHATD - 温度相关 Lyman alpha 轮廓
// ============================================================================
/// 温度相关 Lyman alpha 准分子轮廓。
/// 对应 COMMON /calphatd/
#[derive(Debug, Clone)]
pub struct CalphatD {
/// 波长网格 (波长 × 温度)
pub xlalpd: Vec<Vec<f64>>,
/// 轮廓函数 (波长 × 密度阶 × 温度)
pub plalpd: Vec<Vec<Vec<f64>>>,
/// 中性密度标准化 (温度)
pub stnead: Vec<f64>,
/// 电荷密度标准化 (温度)
pub stnchd: Vec<f64>,
/// 中性密度幂指数 (温度)
pub vneuad: Vec<f64>,
/// 电荷密度幂指数 (温度)
pub vchaad: Vec<f64>,
/// 温度值 (温度)
pub talpd: Vec<f64>,
/// 数据点数 (温度)
pub nxalpd: Vec<i32>,
/// 温度数
pub ntalpd: i32,
}
impl Default for CalphatD {
fn default() -> Self {
Self {
xlalpd: vec![vec![0.0; NTAMAX]; NXMAX],
plalpd: vec![vec![vec![0.0; NTAMAX]; NNMAX]; NXMAX],
stnead: vec![0.0; NTAMAX],
stnchd: vec![0.0; NTAMAX],
vneuad: vec![0.0; NTAMAX],
vchaad: vec![0.0; NTAMAX],
talpd: vec![0.0; NTAMAX],
nxalpd: vec![0; NTAMAX],
ntalpd: 0,
}
}
}
// ============================================================================
// DSCTVA - 散射导数
// ============================================================================