From 497e62e13c7967c724f335703c594d153426e3f4 Mon Sep 17 00:00:00 2001 From: Asfmq <2696428814@qq.com> Date: Sat, 21 Mar 2026 16:23:35 +0800 Subject: [PATCH] =?UTF-8?q?=E9=87=8D=E6=9E=843?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .../FORTRAN_TRACKING.md | 220 +-- MEMORY/MEMORY.md | 110 ++ .../REFACTORING_GUIDE.md | 0 MEMORY/fortran_analysis.csv | 305 ++++ MEMORY/plan.md | 77 + MEMORY/refactoring_notes.md | 670 ++++++++ REFACTORING_PROGRESS.txt | 86 - .../REFACTORING_PLAN.md | 7 + fortran_analysis.csv | 214 +-- scripts/analyze_fortran.py | 86 +- src/math/bhe.rs | 1346 ++++++++++++++++ src/math/compt0.rs | 482 ++++++ src/math/comset.rs | 486 ++++++ src/math/ghydop.rs | 404 +++++ src/math/levgrp.rs | 398 +++++ src/math/linspl.rs | 304 ++++ src/math/mod.rs | 33 + src/math/odfhst.rs | 2 +- src/math/profil.rs | 366 +++++ src/math/pzert.rs | 172 ++ src/math/pzevld.rs | 246 +++ src/math/reflev.rs | 422 +++++ src/math/rtecf0.rs | 279 ++++ src/math/rtedf1.rs | 466 ++++++ src/math/rtedf2.rs | 334 ++++ src/math/rybmat.rs | 990 ++++++++++++ src/math/setdrt.rs | 136 ++ src/math/tabint.rs | 274 ++++ src/math/taufr1.rs | 333 ++++ src/state/atomic.rs | 266 ++++ src/state/config.rs | 172 ++ src/state/constants.rs | 40 + src/state/iterat.rs | 2 +- src/state/model.rs | 1396 ++++++++++++++++- src/state/odfpar.rs | 21 +- 35 files changed, 10781 insertions(+), 364 deletions(-) rename FORTRAN_TRACKING.md => MEMORY/FORTRAN_TRACKING.md (72%) create mode 100644 MEMORY/MEMORY.md rename REFACTORING_GUIDE.md => MEMORY/REFACTORING_GUIDE.md (100%) create mode 100644 MEMORY/fortran_analysis.csv create mode 100644 MEMORY/plan.md create mode 100644 MEMORY/refactoring_notes.md delete mode 100644 REFACTORING_PROGRESS.txt rename REFACTORING_PLAN.md => docs/REFACTORING_PLAN.md (93%) create mode 100644 src/math/bhe.rs create mode 100644 src/math/compt0.rs create mode 100644 src/math/comset.rs create mode 100644 src/math/ghydop.rs create mode 100644 src/math/levgrp.rs create mode 100644 src/math/linspl.rs create mode 100644 src/math/profil.rs create mode 100644 src/math/pzert.rs create mode 100644 src/math/pzevld.rs create mode 100644 src/math/reflev.rs create mode 100644 src/math/rtecf0.rs create mode 100644 src/math/rtedf1.rs create mode 100644 src/math/rtedf2.rs create mode 100644 src/math/rybmat.rs create mode 100644 src/math/setdrt.rs create mode 100644 src/math/tabint.rs create mode 100644 src/math/taufr1.rs diff --git a/FORTRAN_TRACKING.md b/MEMORY/FORTRAN_TRACKING.md similarity index 72% rename from FORTRAN_TRACKING.md rename to MEMORY/FORTRAN_TRACKING.md index f34e594..a5c3e5a 100644 --- a/FORTRAN_TRACKING.md +++ b/MEMORY/FORTRAN_TRACKING.md @@ -7,11 +7,11 @@ | 指标 | 数量 | |------|------| | 总单元数 | 304 | -| 已完成 | 113 | -| 待处理 | 191 | +| 已完成 | 125 | +| 待处理 | 179 | | 纯函数 | 67 | | 有文件 I/O | 117 | -| 完成率 | 37.2% | +| 完成率 | 41.1% | ## 状态说明 @@ -38,19 +38,19 @@ | alifr3.f | ALIFR3 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR | | | alifr3.rs | ✅ | | alifr6.f | ALIFR6 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR | | | alifr6.rs | ✅ | | alifrk.f | ALIFRK | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR | | | alifrk.rs | ✅ | -| alisk1.f | ALISK1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT | ALIFRK, RTEFR1, OPACF1, ROSSTD | 📁 | | ⬜ | -| alisk2.f | ALISK2 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT | ALIFRK, RTEFR1, OPACF1, ROSSTD | 📁 | | ⬜ | -| alist1.f | ALIST1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ITERAT | ROSSTD, RTEFR1, ALIFR1, OPACFD | 📁 | | ⬜ | -| alist2.f | ALIST2 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT | RTEFR1, ALIFR1, QUIT, ROSSTD, OPACFD | 📁 | | ⬜ | -| allard.f | ALLARD | SUBROUTINE | | BASICS, callarda, callardc, quasun, callardb, callardg, calphatd | ALLARDT | 📁 | | ⬜ | +| alisk1.f | ALISK1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT | ALIFRK, ROSSTD, OPACF1, RTEFR1 | 📁 | | ⬜ | +| alisk2.f | ALISK2 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT | ALIFRK, ROSSTD, OPACF1, RTEFR1 | 📁 | | ⬜ | +| alist1.f | ALIST1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ITERAT | OPACFD, ALIFR1, ROSSTD, RTEFR1 | 📁 | | ⬜ | +| alist2.f | ALIST2 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT | RTEFR1, ROSSTD, ALIFR1, QUIT, OPACFD | 📁 | | ⬜ | +| allard.f | ALLARD | SUBROUTINE | | BASICS, calphatd, callarda, callardc, callardg, callardb, quasun | ALLARDT | 📁 | | ⬜ | | allardt.f | ALLARDT | SUBROUTINE | | BASICS, calphatd | | | allardt.rs | ✅ | | angset.f | ANGSET | SUBROUTINE | ✓ | BASICS | GAULEG | | angset.rs | ✅ | | betah.f | BETAH | FUNCTION | ✓ | | BETAH | | betah.rs | ✅ | -| bhe.f | BHE | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR | | | | ⬜ | -| bhed.f | BHED | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, SURFEX, CMATZD | | | | ⬜ | -| bhez.f | BHEZ | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, SURFEX | | | | ⬜ | +| bhe.f | BHE | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR | | | bhe.rs | ✅ | +| bhed.f | BHED | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, CMATZD, SURFEX | | | bhe.rs | ✅ | +| bhez.f | BHEZ | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, SURFEX | | | bhe.rs | ✅ | | bkhsgo.f | BKHSGO | SUBROUTINE | ✓ | | | | bkhsgo.rs | ✅ | -| bpop.f | BPOP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, ODFPAR, ITERAT | BPOPF, RATMAT, BPOPT, LEVSOL, MATINV, BPOPC, BPOPE, LEVGRP | | | ⬜ | +| bpop.f | BPOP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, ODFPAR, ITERAT | MATINV, BPOPT, BPOPF, LEVSOL, RATMAT, BPOPC, BPOPE, LEVGRP | | | ⬜ | | bpopc.f | BPOPC | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, ODFPAR, ADCHAR | STATE | | | ⬜ | | bpope.f | BPOPE | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ITERAT, ARRAY1 | SGMER1, DWNFR1 | | | ⬜ | | bpopf.f | BPOPF | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, ODFPAR | | | bpopf.rs | ✅ | @@ -62,37 +62,37 @@ | butler.f | BUTLER | SUBROUTINE | ✓ | | | | butler.rs | ✅ | | carbon.f | CARBON | SUBROUTINE | ✓ | | | | carbon.rs | ✅ | | ceh12.f | CEH12 | FUNCTION | ✓ | | CEH12 | | ceh12.rs | ✅ | -| change.f | CHANGE | SUBROUTINE | | BASICS, ATOMIC, MODELQ | READBF, STEQEQ | 📁 | | ⬜ | +| change.f | CHANGE | SUBROUTINE | | BASICS, ATOMIC, MODELQ | STEQEQ, READBF | 📁 | | ⬜ | | chckse.f | CHCKSE | SUBROUTINE | | BASICS, ATOMIC, MODELQ | SABOLF | 📁 | | ⬜ | | chctab.f | CHCTAB | SUBROUTINE | | BASICS, MODELQ, abntab | | 📁 | | ⬜ | -| cheav.f | CHEAV | FUNCTION | | BASICS, ATOMIC | QUIT, CHEAV | 📁 | | ⬜ | -| cheavj.f | CHEAVJ | FUNCTION | | BASICS, ATOMIC | CHEAVJ, QUIT | 📁 | | ⬜ | +| cheav.f | CHEAV | FUNCTION | | BASICS, ATOMIC | CHEAV, QUIT | 📁 | | ⬜ | +| cheavj.f | CHEAVJ | FUNCTION | | BASICS, ATOMIC | QUIT, CHEAVJ | 📁 | | ⬜ | | cia_h2h.f | CIA_H2H | SUBROUTINE | | | LOCATE, IF | 📁 | | ⬜ | | cia_h2h2.f | CIA_H2H2 | SUBROUTINE | | | LOCATE, IF | 📁 | | ⬜ | | cia_h2he.f | CIA_H2HE | SUBROUTINE | | | LOCATE, IF | 📁 | | ⬜ | | cia_hhe.f | CIA_HHE | SUBROUTINE | | | LOCATE, IF | 📁 | | ⬜ | | cion.f | CION | FUNCTION | ✓ | | CION | | cion.rs | ✅ | | ckoest.f | CKOEST | FUNCTION | ✓ | BASICS | CKOEST | | ckoest.rs | ✅ | -| colh.f | COLH | SUBROUTINE | | BASICS, ATOMIC, MODELQ | CSPEC, IRC, BUTLER | | | ⬜ | -| colhe.f | COLHE | SUBROUTINE | | BASICS, ATOMIC | CSPEC, COLLHE, IRC | | | ⬜ | -| colis.f | COLIS | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, CTRTEMP | CSPEC, COLH, IRC, COLHE | | | ⬜ | +| colh.f | COLH | SUBROUTINE | | BASICS, ATOMIC, MODELQ | CSPEC, BUTLER, IRC | | | ⬜ | +| colhe.f | COLHE | SUBROUTINE | | BASICS, ATOMIC | COLLHE, CSPEC, IRC | | | ⬜ | +| colis.f | COLIS | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, CTRTEMP | CSPEC, COLH, COLHE, IRC | | | ⬜ | | collhe.f | COLLHE | SUBROUTINE | ✓ | | | | collhe.rs | ✅ | | column.f | COLUMN | SUBROUTINE | | BASICS, MODELQ, relcor | | 📁 | | ⬜ | -| compt0.f | COMPT0 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, auxcbc | | | | ⬜ | -| comset.f | COMSET | SUBROUTINE | | BASICS, MODELQ, comgfs, auxcbc | | | | ⬜ | +| compt0.f | COMPT0 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, auxcbc | | | compt0.rs | ✅ | +| comset.f | COMSET | SUBROUTINE | | BASICS, MODELQ, comgfs, auxcbc | | | comset.rs | ✅ | | concor.f | CONCOR | SUBROUTINE | | BASICS, MODELQ | CONOUT | 📁 | | ⬜ | -| conout.f | CONOUT | SUBROUTINE | | BASICS, MODELQ, ALIPAR, CUBCON | MEANOPT, OPACF0, CONVEC, MEANOP | 📁 | | ⬜ | -| conref.f | CONREF | SUBROUTINE | | BASICS, MODELQ, ARRAY1, imucnn, CUBCON | STEQEQ, WNSTOR, CONVC1, CONOUT, CONVEC, ELDENS | 📁 | | ⬜ | -| contmd.f | CONTMD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR, PRSAUX, CUBCON | MEANOP, CUBIC, STEQEQ, WNSTOR, OPACF0, CONOUT, CONVEC | 📁 | | ⬜ | -| contmp.f | CONTMP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR, ichndm, CUBCON | MEANOP, CUBIC, STEQEQ, WNSTOR, OPACF0, CONOUT, CONVEC, MEANOPT, ELDENS | 📁 | | ⬜ | +| conout.f | CONOUT | SUBROUTINE | | BASICS, MODELQ, ALIPAR, CUBCON | MEANOP, MEANOPT, CONVEC, OPACF0 | 📁 | | ⬜ | +| conref.f | CONREF | SUBROUTINE | | BASICS, MODELQ, ARRAY1, imucnn, CUBCON | CONVC1, WNSTOR, STEQEQ, ELDENS, CONVEC, CONOUT | 📁 | | ⬜ | +| contmd.f | CONTMD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR, PRSAUX, CUBCON | MEANOP, WNSTOR, STEQEQ, OPACF0, CONVEC, CONOUT, CUBIC | 📁 | | ⬜ | +| contmp.f | CONTMP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR, ichndm, CUBCON | MEANOP, WNSTOR, STEQEQ, ELDENS, OPACF0, CONVEC, MEANOPT, CONOUT, CUBIC | 📁 | | ⬜ | | convc1.f | CONVC1 | SUBROUTINE | | BASICS, CUBCON | TRMDER, TRMDRT | | | ⬜ | | convec.f | CONVEC | SUBROUTINE | | BASICS, CUBCON | TRMDER, TRMDRT | | | ⬜ | -| coolrt.f | COOLRT | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT, COOLCO | RTEFR1, OPACFA | 📁 | | ⬜ | +| coolrt.f | COOLRT | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT, COOLCO | OPACFA, RTEFR1 | 📁 | | ⬜ | | corrwm.f | CORRWM | SUBROUTINE | | BASICS, ATOMIC, MODELQ | QUIT | 📁 | | ⬜ | | cross.f | CROSS | FUNCTION | | BASICS, ATOMIC, MODELQ | CROSS | | cross.rs | ✅ | | crossd.f | CROSSD | FUNCTION | | BASICS, ATOMIC, MODELQ | CROSSD | | cross.rs | ✅ | | cspec.f | CSPEC | SUBROUTINE | | BASICS, ATOMIC | QUIT | | | ⬜ | -| ctdata.f | CTDATA | BLOCK DATA | | CTRecomb, CTIon | | | ctdata.rs | ✅ | +| ctdata.f | CTDATA | BLOCK DATA | | CTIon, CTRecomb | | | ctdata.rs | ✅ | | cubic.f | CUBIC | SUBROUTINE | | BASICS, CUBCON | | | cubic.rs | ✅ | | dielrc.f | DIELRC | SUBROUTINE | ✓ | | | | dielrc.rs | ✅ | | dietot.f | DIETOT | SUBROUTINE | | BASICS, ATOMIC, MODELQ | DIELRC | 📁 | | ⬜ | @@ -104,9 +104,9 @@ | dwnfr0.f | DWNFR0 | SUBROUTINE | | BASICS, MODELQ | | | dwnfr0.rs | ✅ | | dwnfr1.f | DWNFR1 | SUBROUTINE | | BASICS, MODELQ | | | dwnfr1.rs | ✅ | | eint.f | EINT | SUBROUTINE | ✓ | | EXPINX | | expint.rs | ✅ | -| elcor.f | ELCOR | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ADCHAR | MOLEQ, STATE, STEQEQ, WNSTOR | 📁 | | ⬜ | -| eldenc.f | ELDENC | SUBROUTINE | | BASICS, MODELQ, ATOMIC, eospar, eletab, hmolab | MOLEQ, STATE, RHONEN | 📁 | | ⬜ | -| eldens.f | ELDENS | SUBROUTINE | | BASICS, MODELQ, ATOMIC, eospar, terden | STATE, ENTENE, MOLEQ, MPARTF, LINEQS | 📁 | | ⬜ | +| elcor.f | ELCOR | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ADCHAR | WNSTOR, STEQEQ, STATE, MOLEQ | 📁 | | ⬜ | +| eldenc.f | ELDENC | SUBROUTINE | | BASICS, MODELQ, ATOMIC, eletab, hmolab, eospar | RHONEN, STATE, MOLEQ | 📁 | | ⬜ | +| eldens.f | ELDENS | SUBROUTINE | | BASICS, MODELQ, ATOMIC, terden, eospar | ENTENE, STATE, MPARTF, LINEQS, MOLEQ | 📁 | | ⬜ | | emat.f | EMAT | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR | | | emat.rs | ✅ | | entene.f | ENTENE | SUBROUTINE | | BASICS, ATOMIC, MODELQ | MPARTF | | | ⬜ | | erfcin.f | ERFCIN | FUNCTION | ✓ | | ERFCIN | | erfcx.rs | ✅ | @@ -119,101 +119,101 @@ | gamsp.f | GAMSP | SUBROUTINE | ✓ | BASICS | | | gamsp.rs | ✅ | | gauleg.f | GAULEG | SUBROUTINE | ✓ | | | | gauleg.rs | ✅ | | gaunt.f | GAUNT | FUNCTION | ✓ | | GAUNT | | gaunt.rs | ✅ | -| getlal.f | GETLAL | SUBROUTINE | | BASICS, callarda, callardc, quasun, callardb, callardg, calphatd | | 📁 | | ⬜ | +| getlal.f | GETLAL | SUBROUTINE | | BASICS, callardc, callarda, calphatd, callardg, callardb, quasun | | 📁 | | ⬜ | | getwrd.f | GETWRD | SUBROUTINE | ✓ | | | | getwrd.rs | ✅ | | gfree0.f | GFREE0 | SUBROUTINE | | BASICS, MODELQ | | | gfree.rs | ✅ | | gfree1.f | GFREE1 | FUNCTION | | BASICS, MODELQ | GFREE1 | | gfree.rs | ✅ | | gfreed.f | GFREED | SUBROUTINE | | BASICS, MODELQ | | | gfree.rs | ✅ | -| ghydop.f | GHYDOP | SUBROUTINE | | BASICS, MODELQ, ATOMIC, intcfg | | | | ⬜ | +| ghydop.f | GHYDOP | SUBROUTINE | | BASICS, MODELQ, ATOMIC, intcfg | | | ghydop.rs | ✅ | | gntk.f | GNTK | FUNCTION | ✓ | | GNTK | | gntk.rs | ✅ | | gomini.f | GOMINI | SUBROUTINE | | BASICS, MODELQ, intcfg | | 📁 | | ⬜ | | grcor.f | GRCOR | SUBROUTINE | ✓ | | | | grcor.rs | ✅ | -| greyd.f | GREYD | SUBROUTINE | | BASICS, MODELQ, ATOMIC, ALIPAR | MEANOP, RHONEN, STEQEQ, WNSTOR, OPACF0 | 📁 | | ⬜ | +| greyd.f | GREYD | SUBROUTINE | | BASICS, MODELQ, ATOMIC, ALIPAR | WNSTOR, RHONEN, STEQEQ, OPACF0, MEANOP | 📁 | | ⬜ | | gridp.f | GRIDP | SUBROUTINE | ✓ | BASICS | | | gridp.rs | ✅ | | h2minus.f | H2MINUS | SUBROUTINE | | BASICS | LOCATE | 📁 | | ⬜ | -| hction.f | HCTION | FUNCTION | | CTIon, CTRTEMP | HCTION | | ctdata.rs | ✅ | -| hctrecom.f | HCTRECOM | FUNCTION | | CTRecomb, CTRTEMP | HCTRECOM | | ctdata.rs | ✅ | +| hction.f | HCTION | FUNCTION | | CTRTEMP, CTIon | HCTION | | ctdata.rs | ✅ | +| hctrecom.f | HCTRECOM | FUNCTION | | CTRTEMP, CTRecomb | HCTRECOM | | ctdata.rs | ✅ | | hedif.f | HEDIF | SUBROUTINE | | BASICS, MODELQ, ATOMIC, hediff | | 📁 | | ⬜ | | hephot.f | HEPHOT | FUNCTION | ✓ | | HEPHOT | | hephot.rs | ✅ | | hesol6.f | HESOL6 | SUBROUTINE | | BASICS, MODELQ, PRSAUX | MATINV | | | ⬜ | -| hesolv.f | HESOLV | SUBROUTINE | | BASICS, MODELQ, PRSAUX | MATINV, STEQEQ, RHONEN, WNSTOR | 📁 | | ⬜ | +| hesolv.f | HESOLV | SUBROUTINE | | BASICS, MODELQ, PRSAUX | MATINV, RHONEN, STEQEQ, WNSTOR | 📁 | | ⬜ | | hidalg.f | HIDALG | FUNCTION | ✓ | | HIDALG | | hidalg.rs | ✅ | | ijali2.f | IJALI2 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | QUIT | 📁 | | ⬜ | | ijalis.f | IJALIS | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | 📁 | | ⬜ | -| incldy.f | INCLDY | SUBROUTINE | | BASICS, ATOMIC, MODELQ | RATMAT, LEVSOL, QUIT, WNSTOR, SABOLF | 📁 | | ⬜ | +| incldy.f | INCLDY | SUBROUTINE | | BASICS, ATOMIC, MODELQ | LEVSOL, RATMAT, WNSTOR, QUIT, SABOLF | 📁 | | ⬜ | | indexx.f | INDEXX | SUBROUTINE | ✓ | | | | indexx.rs | ✅ | | inicom.f | INICOM | SUBROUTINE | | BASICS, ATOMIC, MODELQ, comgfs | | | inicom.rs | ✅ | | inifrc.f | INIFRC | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ijflar | INDEXX | 📁 | | ⬜ | -| inifrs.f | INIFRS | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | QUIT, INDEXX | 📁 | | ⬜ | +| inifrs.f | INIFRS | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | INDEXX, QUIT | 📁 | | ⬜ | | inifrt.f | INIFRT | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ijflar | INDEXX | 📁 | | ⬜ | -| inilam.f | INILAM | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ALIPAR | ELCOR, RTEFR1, STEQEQ, COLIS, WNSTOR, OPAINI, SABOLF, RATES1, OPACF1 | | | ⬜ | -| initia.f | INITIA | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ODFPAR, ALIPAR, freqcl, STRPAR, INUNIT | STATE, LINSET, INIFRC, QUIT, ODFHYS, OPADD0, LINSPL, RDATA, NSTPAR, RDATAX, DOPGAM, READBF, INTERP | 📁 | | ⬜ | -| inkul.f | INKUL | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, LINED, COLKUR | | 📁 | | ⬜ | +| inilam.f | INILAM | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ALIPAR | OPACF1, RTEFR1, COLIS, OPAINI, WNSTOR, STEQEQ, SABOLF, ELCOR, RATES1 | | | ⬜ | +| initia.f | INITIA | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ODFPAR, ALIPAR, STRPAR, INUNIT, freqcl | RDATA, RDATAX, OPADD0, STATE, DOPGAM, ODFHYS, INTERP, LINSET, NSTPAR, QUIT, LINSPL, INIFRC, READBF | 📁 | | ⬜ | +| inkul.f | INKUL | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, COLKUR, LINED | | 📁 | | ⬜ | | inpdis.f | INPDIS | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ODFPAR, ALIPAR, relcor | GRCOR | 📁 | | ⬜ | -| inpmod.f | INPMOD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, eospar | RATMAT, LEVSOL, QUIT, WNSTOR, SABOLF, KURUCZ, MOLEQ, INCLDY | 📁 | | ⬜ | +| inpmod.f | INPMOD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, eospar | LEVSOL, RATMAT, WNSTOR, QUIT, SABOLF, MOLEQ, KURUCZ, INCLDY | 📁 | | ⬜ | | interp.f | INTERP | SUBROUTINE | ✓ | BASICS | | | interp.rs | ✅ | | inthyd.f | INTHYD | SUBROUTINE | | BASICS, MODELQ | DIVSTR | | inthyd.rs | ✅ | | intlem.f | INTLEM | SUBROUTINE | | BASICS, MODELQ | INTHYD | | intlem.rs | ✅ | | intxen.f | INTXEN | SUBROUTINE | | BASICS, MODELQ | | | intxen.rs | ✅ | | irc.f | IRC | SUBROUTINE | ✓ | | EXPINX, SZIRC | | irc.rs | ✅ | -| iroset.f | IROSET | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, LINED | INKUL, QUIT, LEVCD | 📁 | | ⬜ | -| kurucz.f | KURUCZ | SUBROUTINE | | BASICS, ATOMIC, MODELQ, temlim | RHONEN, RATMAT, LEVSOL, QUIT, WNSTOR, SABOLF, MOLEQ | 📁 | | ⬜ | +| iroset.f | IROSET | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, LINED | LEVCD, QUIT, INKUL | 📁 | | ⬜ | +| kurucz.f | KURUCZ | SUBROUTINE | | BASICS, ATOMIC, MODELQ, temlim | LEVSOL, RATMAT, WNSTOR, RHONEN, QUIT, SABOLF, MOLEQ | 📁 | | ⬜ | | lagran.f | LAGRAN | SUBROUTINE | ✓ | | | | interpolate.rs | ✅ | | laguer.f | LAGUER | SUBROUTINE | | | | 📁 | laguer.rs | ✅ | | lemini.f | LEMINI | SUBROUTINE | | BASICS, MODELQ | | 📁 | | ⬜ | -| levcd.f | LEVCD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, COLKUR | QUIT, INDEXX | 📁 | | ⬜ | -| levgrp.f | LEVGRP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT | | | | ⬜ | +| levcd.f | LEVCD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, COLKUR | INDEXX, QUIT | 📁 | | ⬜ | +| levgrp.f | LEVGRP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT | | | levgrp.rs | ✅ | | levset.f | LEVSET | SUBROUTINE | | BASICS, ATOMIC, MODELQ | QUIT | | | ⬜ | | levsol.f | LEVSOL | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT | LINEQS | | levsol.rs | ✅ | | lineqs.f | LINEQS | SUBROUTINE | ✓ | BASICS | | | lineqs.rs | ✅ | -| linpro.f | LINPRO | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, quasun | DIVSTR, INTLEM, STARK0, INTXEN, DOPGAM | | | ⬜ | -| linsel.f | LINSEL | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | OPAINI, QUIT, RTEFR1, OPACF1 | 📁 | | ⬜ | -| linset.f | LINSET | SUBROUTINE | | BASICS, ATOMIC, MODELQ | STARK0, QUIT, DIVSTR, IJALIS | 📁 | | ⬜ | -| linspl.f | LINSPL | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | | | ⬜ | +| linpro.f | LINPRO | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, quasun | STARK0, DOPGAM, INTLEM, DIVSTR, INTXEN | | | ⬜ | +| linsel.f | LINSEL | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | OPAINI, QUIT, OPACF1, RTEFR1 | 📁 | | ⬜ | +| linset.f | LINSET | SUBROUTINE | | BASICS, ATOMIC, MODELQ | IJALIS, STARK0, QUIT, DIVSTR | 📁 | | ⬜ | +| linspl.f | LINSPL | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | | linspl.rs | ✅ | | locate.f | LOCATE | SUBROUTINE | ✓ | | | | locate.rs | ✅ | -| ltegr.f | LTEGR | SUBROUTINE | | BASICS, ATOMIC, MODELQ | ROSSOP, QUIT, STEQEQ, WNSTOR, CONOUT, INTERP | 📁 | | ⬜ | -| ltegrd.f | LTEGRD | SUBROUTINE | | BASICS, MODELQ, PRSAUX, TOTJHK, CUBCON, FLXAUX, FACTRS | TEMPER, QUIT, STEQEQ, WNSTOR, CONOUT, ZMRHO, ELDENS, INTERP | 📁 | | ⬜ | -| lucy.f | LUCY | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ITERAT, ALIPAR, ARRAY1 | RTEFR1, ELCOR, STEQEQ, WNSTOR, COLIS, OPAINI, SABOLF, OPACFL | 📁 | | ⬜ | +| ltegr.f | LTEGR | SUBROUTINE | | BASICS, ATOMIC, MODELQ | INTERP, WNSTOR, STEQEQ, QUIT, ROSSOP, CONOUT | 📁 | | ⬜ | +| ltegrd.f | LTEGRD | SUBROUTINE | | BASICS, MODELQ, FACTRS, CUBCON, TOTJHK, FLXAUX, PRSAUX | TEMPER, INTERP, ZMRHO, WNSTOR, STEQEQ, ELDENS, QUIT, CONOUT | 📁 | | ⬜ | +| lucy.f | LUCY | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ITERAT, ALIPAR, ARRAY1 | OPACFL, RTEFR1, COLIS, WNSTOR, STEQEQ, SABOLF, ELCOR, OPAINI | 📁 | | ⬜ | | lymlin.f | LYMLIN | SUBROUTINE | | BASICS, ATOMIC, MODELQ | STARK0, DIVSTR | 📁 | | ⬜ | | matcon.f | MATCON | SUBROUTINE | | BASICS, MODELQ, ARRAY1, CUBCON | CONVEC | | | ⬜ | -| matgen.f | MATGEN | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR | BRE, BRTE, BREZ, BHEZ, BHED, MATCON, EMAT, SABOLF, BRTEZ, BHE, BPOP | | | ⬜ | +| matgen.f | MATGEN | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR | BHED, BRTE, BHEZ, BREZ, MATCON, BRTEZ, EMAT, BHE, SABOLF, BPOP, BRE | | | ⬜ | | matinv.f | MATINV | SUBROUTINE | ✓ | BASICS | | | matinv.rs | ✅ | | meanop.f | MEANOP | SUBROUTINE | | BASICS, MODELQ, ATOMIC | | | meanop.rs | ✅ | | meanopt.f | MEANOPT | SUBROUTINE | | BASICS, MODELQ | OPCTAB | | | ⬜ | | minv3.f | MINV3 | SUBROUTINE | ✓ | | | | minv3.rs | ✅ | -| moleq.f | MOLEQ | SUBROUTINE | | BASICS, MODELQ, ATOMIC, ioniz2, COMFH1, hmolab, eospar, entrop, terden, adchar, moldat | MPARTF, RUSSEL | 📁 | | ⬜ | +| moleq.f | MOLEQ | SUBROUTINE | | BASICS, MODELQ, ATOMIC, COMFH1, entrop, moldat, eospar, adchar, ioniz2, terden, hmolab | RUSSEL, MPARTF | 📁 | | ⬜ | | mpartf.f | MPARTF | SUBROUTINE | | moldat | | 📁 | | ⬜ | -| newdm.f | NEWDM | SUBROUTINE | | BASICS, MODELQ, PRSAUX, FLXAUX, FACTRS | TEMPER, INTERP | 📁 | | ⬜ | -| newdmt.f | NEWDMT | SUBROUTINE | | BASICS, MODELQ, PRSAUX, FLXAUX, FACTRS | TEMPER, GRIDP, INTERP | 📁 | | ⬜ | +| newdm.f | NEWDM | SUBROUTINE | | BASICS, MODELQ, FACTRS, PRSAUX, FLXAUX | INTERP, TEMPER | 📁 | | ⬜ | +| newdmt.f | NEWDMT | SUBROUTINE | | BASICS, MODELQ, FACTRS, PRSAUX, FLXAUX | GRIDP, INTERP, TEMPER | 📁 | | ⬜ | | newpop.f | NEWPOP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT | | 📁 | | ⬜ | | nstout.f | NSTOUT | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ODFPAR, ALIPAR | QUIT | 📁 | | ⬜ | -| nstpar.f | NSTPAR | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ODFPAR, ALIPAR, hediff, ichndm, imucnn, adiaba, irwint, icnrsp, quasun, deridt, temlim, derdif, FLXAUX, ipricr, freqcl, ifpzpa, moldat | QUIT, GETWRD | 📁 | | ⬜ | -| odf1.f | ODF1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | DIVSTR, DWNFR, ODFHST | 📁 | | ⬜ | +| nstpar.f | NSTPAR | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ODFPAR, ALIPAR, imucnn, temlim, adiaba, ifpzpa, derdif, ichndm, ipricr, deridt, hediff, FLXAUX, irwint, moldat, quasun, freqcl, icnrsp | QUIT, GETWRD | 📁 | | ⬜ | +| odf1.f | ODF1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | DWNFR, ODFHST, DIVSTR | 📁 | | ⬜ | | odffr.f | ODFFR | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | QUIT | | | ⬜ | | odfhst.f | ODFHST | SUBROUTINE | | BASICS, MODELQ, ODFPAR | | | odfhst.rs | ✅ | -| odfhyd.f | ODFHYD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | DIVSTR, INDEXX, ODFHST | | | ⬜ | -| odfhys.f | ODFHYS | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | STARK0, ODFFR, IJALIS | | | ⬜ | +| odfhyd.f | ODFHYD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | INDEXX, ODFHST, DIVSTR | | | ⬜ | +| odfhys.f | ODFHYS | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | IJALIS, STARK0, ODFFR | | | ⬜ | | odfmer.f | ODFMER | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | ODFHYD | | | ⬜ | -| odfset.f | ODFSET | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, STFCR | QUIT, IJALIS | 📁 | | ⬜ | -| opacf0.f | OPACF0 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, hmolab | OPADD, WNSTOR, DWNFR1, SABOLF, DWNFR0, GFREE0, OPACT1, SGMER1, LINPRO | | | ⬜ | -| opacf1.f | OPACF1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ipricr, hmolab | OPADD, DWNFR1, GHYDOP, QUASIM, OPACT1, PRD, SGMER1, LYMLIN | 📁 | | ⬜ | -| opacfa.f | OPACFA | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, COOLCO | PRD, SGMER1, DWNFR1, OPADD | | | ⬜ | -| opacfd.f | OPACFD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT, dsctva, hmolab, rhoder | OPADD, GFREED, OPACTD, DWNFR1, QUASIM, PRD, SGMER1, OPCTAB, LYMLIN | 📁 | | ⬜ | -| opacfl.f | OPACFL | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | SGMER1, DWNFR1, OPADD | | | ⬜ | +| odfset.f | ODFSET | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, STFCR | IJALIS, QUIT | 📁 | | ⬜ | +| opacf0.f | OPACF0 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, hmolab | GFREE0, DWNFR1, DWNFR0, WNSTOR, LINPRO, SABOLF, SGMER1, OPADD, OPACT1 | | | ⬜ | +| opacf1.f | OPACF1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ipricr, hmolab | QUASIM, GHYDOP, DWNFR1, LYMLIN, SGMER1, OPADD, PRD, OPACT1 | 📁 | | ⬜ | +| opacfa.f | OPACFA | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, COOLCO | SGMER1, OPADD, PRD, DWNFR1 | | | ⬜ | +| opacfd.f | OPACFD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT, dsctva, hmolab, rhoder | OPACTD, QUASIM, DWNFR1, LYMLIN, OPCTAB, SGMER1, OPADD, PRD, GFREED | 📁 | | ⬜ | +| opacfl.f | OPACFL | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | SGMER1, OPADD, DWNFR1 | | | ⬜ | | opact1.f | OPACT1 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, hmolab | OPCTAB | | | ⬜ | -| opactd.f | OPACTD | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ARRAY1, ITERAT, rhoder, dsctva, hmolab | OPCTAB | | | ⬜ | -| opactr.f | OPACTR | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ATOMIC, grdpra, dsctva, hmolab | OPACF1, LEVSOL, STEQEQ, WNSTOR, OPAINI, PGSET, SABOLF, ELDENS, RATMAL | | | ⬜ | -| opadd.f | OPADD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, eospar | CIA_H2H, H2MINUS, CIA_H2HE, CIA_H2H2, CIA_HHE | | | ⬜ | +| opactd.f | OPACTD | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ARRAY1, ITERAT, dsctva, hmolab, rhoder | OPCTAB | | | ⬜ | +| opactr.f | OPACTR | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ATOMIC, dsctva, hmolab, grdpra | RATMAL, OPACF1, LEVSOL, WNSTOR, STEQEQ, ELDENS, SABOLF, OPAINI, PGSET | | | ⬜ | +| opadd.f | OPADD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, eospar | CIA_H2H, CIA_H2HE, CIA_HHE, H2MINUS, CIA_H2H2 | | | ⬜ | | opadd0.f | OPADD0 | SUBROUTINE | | BASICS, ATOMIC, MODELQ | QUIT | | | ⬜ | | opahst.f | OPAHST | SUBROUTINE | | BASICS, ODFPAR | STARK0 | 📁 | | ⬜ | -| opaini.f | OPAINI | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | REFLEV, WNSTOR, SABOLF, DWNFR0, LINPRO, LEVGRP | | | ⬜ | +| opaini.f | OPAINI | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | DWNFR0, REFLEV, WNSTOR, LINPRO, SABOLF, LEVGRP | | | ⬜ | | opctab.f | OPCTAB | SUBROUTINE | | BASICS, MODELQ | RAYLEIGH | | | ⬜ | | opdata.f | OPDATA | SUBROUTINE | | TOPB | | 📁 | | ⬜ | | opfrac.f | OPFRAC | SUBROUTINE | | pfoptb | | 📁 | | ⬜ | | osccor.f | OSCCOR | SUBROUTINE | | BASICS, MODELQ, ITERAT | | 📁 | | ⬜ | -| outpri.f | OUTPRI | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, grdpra | OPACF1, LEVSOL, WNSTOR, SABOLF, RATMAL | 📁 | | ⬜ | +| outpri.f | OUTPRI | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, grdpra | RATMAL, OPACF1, LEVSOL, WNSTOR, SABOLF | 📁 | | ⬜ | | output.f | OUTPUT | SUBROUTINE | | BASICS, MODELQ | | 📁 | | ⬜ | -| partf.f | PARTF | SUBROUTINE | | BASICS, PFSTDS, irwint | PFNI, OPFRAC, PFHEAV, PFCNO, PFSPEC, MPARTF, PFFE | | | ⬜ | +| partf.f | PARTF | SUBROUTINE | | BASICS, irwint, PFSTDS | PFFE, PFNI, OPFRAC, MPARTF, PFHEAV, PFSPEC, PFCNO | | | ⬜ | | pfcno.f | PFCNO | SUBROUTINE | ✓ | BASICS | | | pfcno.rs | ✅ | | pffe.f | PFFE | SUBROUTINE | ✓ | | | | pffe.rs | ✅ | | pfheav.f | PFHEAV | SUBROUTINE | | | | 📁 | | ⬜ | @@ -223,59 +223,59 @@ | prchan.f | PRCHAN | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT | | 📁 | | ⬜ | | prd.f | PRD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT | DOPGAM | | | ⬜ | | prdini.f | PRDINI | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | | prdini.rs | ✅ | -| princ.f | PRINC | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR | LINPRO, SABOLF, OPACF1, DWNFR | 📁 | | ⬜ | +| princ.f | PRINC | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR | LINPRO, DWNFR, OPACF1, SABOLF | 📁 | | ⬜ | | prnt.f | PRNT | SUBROUTINE | | BASICS, ATOMIC, MODELQ | SABOLF | 📁 | | ⬜ | -| profil.f | PROFIL | FUNCTION | | BASICS, ATOMIC, MODELQ, quasun | STARK0, PROFIL, DIVSTR | | | ⬜ | -| profsp.f | PROFSP | FUNCTION | | BASICS, ATOMIC, MODELQ | SABOLF, PROFSP | | | ⬜ | -| prsent.f | PRSENT | SUBROUTINE | | tdedge, tdflag, THERM, TABLTD | | 📁 | | ⬜ | +| profil.f | PROFIL | FUNCTION | | BASICS, ATOMIC, MODELQ, quasun | PROFIL, STARK0, DIVSTR | | profil.rs | ✅ | +| profsp.f | PROFSP | FUNCTION | | BASICS, ATOMIC, MODELQ | PROFSP, SABOLF | | | ⬜ | +| prsent.f | PRSENT | SUBROUTINE | | tdflag, tdedge, THERM, TABLTD | | 📁 | | ⬜ | | psolve.f | PSOLVE | SUBROUTINE | | BASICS, MODELQ | | | psolve.rs | ✅ | -| pzert.f | PZERT | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | | | ⬜ | +| pzert.f | PZERT | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | | pzert.rs | ✅ | | pzeval.f | PZEVAL | SUBROUTINE | | BASICS, MODELQ, ALIPAR, icnrsp | CONOUT | 📁 | | ⬜ | -| pzevld.f | PZEVLD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR, ARRAY1, PRSAUX, DEPTDR, ifpzpa, grdpra | | | | ⬜ | +| pzevld.f | PZEVLD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR, ARRAY1, ifpzpa, PRSAUX, grdpra, DEPTDR | | | pzevld.rs | ✅ | | quartc.f | QUARTC | SUBROUTINE | | | | 📁 | quartc.rs | ✅ | | quasim.f | QUASIM | SUBROUTINE | | BASICS, ATOMIC, MODELQ, quasun | ALLARD | | | ⬜ | | quit.f | QUIT | SUBROUTINE | | | | 📁 | quit.rs | ✅ | -| radpre.f | RADPRE | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | RTEFR1, QUIT, OPACF1, INDEXX | 📁 | | ⬜ | -| radtot.f | RADTOT | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ITERAT, OPTDPT, SURFEX, TOTJHK | OPAINI, RTEFR1, OPACF1 | | | ⬜ | +| radpre.f | RADPRE | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | QUIT, INDEXX, OPACF1, RTEFR1 | 📁 | | ⬜ | +| radtot.f | RADTOT | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ITERAT, OPTDPT, TOTJHK, SURFEX | OPAINI, OPACF1, RTEFR1 | | | ⬜ | | raph.f | RAPH | FUNCTION | ✓ | | RAPH | | raph.rs | ✅ | -| rates1.f | RATES1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ITERAT | ROSSTD, RTEFR1, OPACF1 | | | ⬜ | +| rates1.f | RATES1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ITERAT | ROSSTD, OPACF1, RTEFR1 | | | ⬜ | | ratmal.f | RATMAL | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | | ratmal.rs | ✅ | | ratmat.f | RATMAT | SUBROUTINE | | BASICS, ATOMIC, MODELQ | REFLEV | | | ⬜ | -| ratsp1.f | RATSP1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT | ROSSTD, RTEFR1, OPACF1 | 📁 | | ⬜ | +| ratsp1.f | RATSP1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR, ARRAY1, ITERAT | ROSSTD, OPACF1, RTEFR1 | 📁 | | ⬜ | | rayini.f | RAYINI | SUBROUTINE | | BASICS, MODELQ, ATOMIC | RAYLEIGH | 📁 | | ⬜ | | rayleigh.f | RAYLEIGH | SUBROUTINE | | BASICS, ATOMIC, MODELQ, RAYSCT, eospar | | | rayleigh.rs | ✅ | | rayset.f | RAYSET | SUBROUTINE | | BASICS, MODELQ | | | rayset.rs | ✅ | -| rdata.f | RDATA | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ODFPAR, ALIPAR, STRPAR, imodlc, INUNIT | LINSET, QUIT, RDATAX, DOPGAM | 📁 | | ⬜ | +| rdata.f | RDATA | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ODFPAR, ALIPAR, STRPAR, INUNIT, imodlc | RDATAX, LINSET, QUIT, DOPGAM | 📁 | | ⬜ | | rdatax.f | RDATAX | SUBROUTINE | | BASICS, ATOMIC, MODELQ | BKHSGO | 📁 | | ⬜ | | readbf.f | READBF | SUBROUTINE | | BASICS | | 📁 | | ⬜ | -| rechck.f | RECHCK | SUBROUTINE | | BASICS, ATOMIC, MODELQ | RTEFR1, OPACF1 | 📁 | | ⬜ | +| rechck.f | RECHCK | SUBROUTINE | | BASICS, ATOMIC, MODELQ | OPACF1, RTEFR1 | 📁 | | ⬜ | | reflev.f | REFLEV | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT | | | | ⬜ | | reiman.f | REIMAN | FUNCTION | ✓ | | REIMAN | | reiman.rs | ✅ | -| resolv.f | RESOLV | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ALIPAR, ARRAY1, icnrsp | RTEFR1, ELCOR, STEQEQ, NEWPOP, OPAINI, ROSSTD, CONOUT, TIMING, PRD, TAUFR1, RATES1, OPACF1 | 📁 | | ⬜ | +| resolv.f | RESOLV | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ALIPAR, ARRAY1, icnrsp | NEWPOP, TAUFR1, TIMING, OPACF1, RTEFR1, ROSSTD, STEQEQ, CONOUT, ELCOR, OPAINI, RATES1, PRD | 📁 | | ⬜ | | rhoeos.f | RHOEOS | FUNCTION | | BASICS, MODELQ | PRSENT, RHOEOS | | | ⬜ | | rhonen.f | RHONEN | SUBROUTINE | | BASICS, MODELQ | ELDENS | | | ⬜ | -| rhsgen.f | RHSGEN | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, CUBCON | STATE, RATMAT, MATINV, SABOLF, CONVEC, COMPT0, LEVGRP | | | ⬜ | -| rossop.f | ROSSOP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR | MEANOP, STEQEQ, WNSTOR, OPACF0, MEANOPT, ELDENS | | | ⬜ | +| rhsgen.f | RHSGEN | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ARRAY1, ALIPAR, CUBCON | MATINV, STATE, RATMAT, COMPT0, SABOLF, CONVEC, LEVGRP | | | ⬜ | +| rossop.f | ROSSOP | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ALIPAR | WNSTOR, STEQEQ, ELDENS, OPACF0, MEANOP, MEANOPT | | | ⬜ | | rosstd.f | ROSSTD | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, ALIPAR | | 📁 | | ⬜ | | rte_sc.f | RTE_SC | SUBROUTINE | ✓ | BASICS | | | rte_sc.rs | ✅ | -| rteang.f | RTEANG | SUBROUTINE | | BASICS, MODELQ, ALIPAR, SURFEX, EXTINT | GAULEG | | | ⬜ | +| rteang.f | RTEANG | SUBROUTINE | | BASICS, MODELQ, ALIPAR, EXTINT, SURFEX | GAULEG | | | ⬜ | | rtecf0.f | RTECF0 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT, auxcbc, AUXRTE | | | | ⬜ | -| rtecf1.f | RTECF1 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, SURFEX, AUXRTE, EXTINT, OPTDPT, comgfs | RTECF0, RTEFE2, RTESOL | 📁 | | ⬜ | -| rtecmc.f | RTECMC | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, AUXRTE, comgfs | RTECF0, OPACF1, MATINV | | | ⬜ | -| rtecmu.f | RTECMU | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT, AUXRTE | GAULEG, RTECF0, OPACF1, RTESOL | 📁 | | ⬜ | -| rtecom.f | RTECOM | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT, AUXRTE, comgfs | RTECF0, RTECF1, OPACF1 | | | ⬜ | -| rtedf1.f | RTEDF1 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, OPTDPT | | | | ⬜ | +| rtecf1.f | RTECF1 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT, comgfs, AUXRTE, EXTINT, SURFEX | RTEFE2, RTESOL, RTECF0 | 📁 | | ⬜ | +| rtecmc.f | RTECMC | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, comgfs, AUXRTE | MATINV, OPACF1, RTECF0 | | | ⬜ | +| rtecmu.f | RTECMU | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT, AUXRTE | RTESOL, OPACF1, RTECF0, GAULEG | 📁 | | ⬜ | +| rtecom.f | RTECOM | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT, comgfs, AUXRTE | OPACF1, RTECF0, RTECF1 | | | ⬜ | +| rtedf1.f | RTEDF1 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, OPTDPT | | | rtedf1.rs | ✅ | | rtedf2.f | RTEDF2 | SUBROUTINE | | BASICS, MODELQ, ALIPAR | | | | ⬜ | | rtefe2.f | RTEFE2 | SUBROUTINE | ✓ | BASICS | | | rtefe2.rs | ✅ | -| rtefr1.f | RTEFR1 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT | RTEDF2, MATINV, RTECF1, RTEDF1, MINV3, RTESOL | 📁 | | ⬜ | +| rtefr1.f | RTEFR1 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT | MATINV, RTESOL, RTEDF1, RTECF1, RTEDF2, MINV3 | 📁 | | ⬜ | | rteint.f | RTEINT | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT | MATINV, OPACF1 | 📁 | | ⬜ | | rtesol.f | RTESOL | SUBROUTINE | ✓ | BASICS | | | rtesol.rs | ✅ | | russel.f | RUSSEL | SUBROUTINE | | BASICS, MODELQ, COMFH1 | MPARTF | 📁 | | ⬜ | | rybchn.f | RYBCHN | SUBROUTINE | | BASICS, ITERAT, MODELQ, ALIPAR, ARRAY1, rybpgs, grdpra | PGSET, ELDENS | 📁 | | ⬜ | -| rybene.f | RYBENE | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ARRAY1, CUBCON, deridt, RYBMTX | CONVEC | | | ⬜ | -| rybheq.f | RYBHEQ | SUBROUTINE | | BASICS, MODELQ, rybpgs, grdpra | RTEFR1, ELCOR, STEQEQ, WNSTOR, OPAINI, PGSET, ELDENS, OPACF1 | 📁 | | ⬜ | +| rybene.f | RYBENE | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ARRAY1, RYBMTX, deridt, CUBCON | CONVEC | | | ⬜ | +| rybheq.f | RYBHEQ | SUBROUTINE | | BASICS, MODELQ, rybpgs, grdpra | OPACF1, RTEFR1, WNSTOR, STEQEQ, ELDENS, ELCOR, OPAINI, PGSET | 📁 | | ⬜ | | rybmat.f | RYBMAT | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ARRAY1, dsctva, RYBMTX | | | | ⬜ | -| rybsol.f | RYBSOL | SUBROUTINE | | BASICS, MODELQ, ATOMIC, ALIPAR, ARRAY1, ITERAT, RYBMTX, imodlc | RTEFR1, ALIFR1, TRIDAG, STEQEQ, ROSSTD, RYBMAT, OPACTR, OPACFD, RYBCHN, LINEQS | 📁 | | ⬜ | +| rybsol.f | RYBSOL | SUBROUTINE | | BASICS, MODELQ, ATOMIC, ALIPAR, ARRAY1, ITERAT, imodlc, RYBMTX | RYBMAT, RTEFR1, ROSSTD, OPACTR, LINEQS, STEQEQ, ALIFR1, TRIDAG, RYBCHN, OPACFD | 📁 | | ⬜ | | sabolf.f | SABOLF | SUBROUTINE | | BASICS, ATOMIC, MODELQ | PARTF | | | ⬜ | | sbfch.f | SBFCH | FUNCTION | ✓ | | SBFCH | | sbfch.rs | ✅ | | sbfhe1.f | SBFHE1 | FUNCTION | | BASICS, ATOMIC | SBFHE1, QUIT | 📁 | sbfhe1.rs | ✅ | @@ -283,7 +283,7 @@ | sbfhmi_old.f | SBFHMI_OLD | FUNCTION | ✓ | | SBFHMI_OLD | | sbfhmi_old.rs | ✅ | | sbfoh.f | SBFOH | FUNCTION | ✓ | | SBFOH | | sbfoh.rs | ✅ | | setdrt.f | SETDRT | SUBROUTINE | | BASICS, MODELQ, RHODER | | | | ⬜ | -| settrm.f | SETTRM | SUBROUTINE | | tdedge, tdflag, THERM, TABLTD | PRSENT | 📁 | | ⬜ | +| settrm.f | SETTRM | SUBROUTINE | | tdflag, tdedge, THERM, TABLTD | PRSENT | 📁 | | ⬜ | | sffhmi.f | SFFHMI | FUNCTION | ✓ | | SFFHMI | | sffhmi.rs | ✅ | | sffhmi_add.f | SFFHMI_ADD | FUNCTION | ✓ | | SFFHMI_ADD | | sffhmi_add.rs | ✅ | | sghe12.f | SGHE12 | FUNCTION | ✓ | | SGHE12 | | sghe12.rs | ✅ | @@ -291,25 +291,25 @@ | sgmer1.f | SGMER1 | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | | sgmer.rs | ✅ | | sgmerd.f | SGMERD | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | | sgmer.rs | ✅ | | sigave.f | SIGAVE | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | | 📁 | | ⬜ | -| sigk.f | SIGK | FUNCTION | | BASICS, ATOMIC | SIGK, SPSIGK | | | ⬜ | +| sigk.f | SIGK | FUNCTION | | BASICS, ATOMIC | SPSIGK, SIGK | | | ⬜ | | sigmar.f | SIGMAR | FUNCTION | | BASICS | SIGMAR, LAGUER | 📁 | | ⬜ | -| solve.f | SOLVE | SUBROUTINE | | BASICS, ITERAT, MODELQ, ARRAY1, ALIPAR, CMATZD | MATINV, WNSTOR, MATGEN, RHSGEN, PRCHAN | 📁 | | ⬜ | -| solves.f | SOLVES | SUBROUTINE | | BASICS, ITERAT, MODELQ, ARRAY1, ALIPAR, CMATZD, STOMAT | MATINV, WNSTOR, MATGEN, RHSGEN, PRCHAN | 📁 | | ⬜ | +| solve.f | SOLVE | SUBROUTINE | | BASICS, ITERAT, MODELQ, ARRAY1, ALIPAR, CMATZD | MATINV, PRCHAN, RHSGEN, WNSTOR, MATGEN | 📁 | | ⬜ | +| solves.f | SOLVES | SUBROUTINE | | BASICS, ITERAT, MODELQ, ARRAY1, ALIPAR, STOMAT, CMATZD | MATINV, PRCHAN, RHSGEN, WNSTOR, MATGEN | 📁 | | ⬜ | | spsigk.f | SPSIGK | SUBROUTINE | ✓ | | CARBON | | spsigk.rs | ✅ | -| srtfrq.f | SRTFRQ | SUBROUTINE | | BASICS, ATOMIC, MODELQ | QUIT, INDEXX | 📁 | | ⬜ | +| srtfrq.f | SRTFRQ | SUBROUTINE | | BASICS, ATOMIC, MODELQ | INDEXX, QUIT | 📁 | | ⬜ | | stark0.f | STARK0 | SUBROUTINE | ✓ | | | | stark0.rs | ✅ | | starka.f | STARKA | FUNCTION | | BASICS, MODELQ | STARKA | | starka.rs | ✅ | | start.f | START | SUBROUTINE | | BASICS, hediff | | 📁 | | ⬜ | -| state.f | STATE | SUBROUTINE | | BASICS, ATOMIC, MODELQ, PFSTDS, terden | PARTF, OPFRAC | 📁 | | ⬜ | -| steqeq.f | STEQEQ | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, POPSTR, PPAPAR | MOLEQ, LEVSOL, SABOLF, RATMAT | | | ⬜ | +| state.f | STATE | SUBROUTINE | | BASICS, ATOMIC, MODELQ, terden, PFSTDS | OPFRAC, PARTF | 📁 | | ⬜ | +| steqeq.f | STEQEQ | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT, POPSTR, PPAPAR | LEVSOL, RATMAT, SABOLF, MOLEQ | | | ⬜ | | switch.f | SWITCH | SUBROUTINE | | BASICS, ATOMIC, MODELQ | | 📁 | | ⬜ | | szirc.f | SZIRC | SUBROUTINE | ✓ | | EINT | | szirc.rs | ✅ | -| tabini.f | TABINI | SUBROUTINE | | BASICS, MODELQ, ATOMIC, intcff, abntab, eletab | | 📁 | | ⬜ | +| tabini.f | TABINI | SUBROUTINE | | BASICS, MODELQ, ATOMIC, eletab, abntab, intcff | | 📁 | | ⬜ | | tabint.f | TABINT | SUBROUTINE | | BASICS, MODELQ, ATOMIC, intcff | | | | ⬜ | | taufr1.f | TAUFR1 | SUBROUTINE | | BASICS, MODELQ, ALIPAR, ITERAT, OPTDPT | | | | ⬜ | | tdpini.f | TDPINI | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR, ALIPAR | GFREE0 | | tdpini.rs | ✅ | -| temcor.f | TEMCOR | SUBROUTINE | | BASICS, MODELQ, ARRAY1, ALIPAR, CUBCON | MEANOP, STEQEQ, WNSTOR, OPACF0, CONVEC, ELDENS | 📁 | | ⬜ | -| temper.f | TEMPER | SUBROUTINE | | BASICS, MODELQ, ALIPAR, PRSAUX, FLXAUX, FACTRS | MEANOP, STEQEQ, WNSTOR, OPACF0, TLOCAL, MEANOPT, ELDENS | 📁 | | ⬜ | +| temcor.f | TEMCOR | SUBROUTINE | | BASICS, MODELQ, ARRAY1, ALIPAR, CUBCON | MEANOP, WNSTOR, STEQEQ, ELDENS, OPACF0, CONVEC | 📁 | | ⬜ | +| temper.f | TEMPER | SUBROUTINE | | BASICS, MODELQ, ALIPAR, FACTRS, PRSAUX, FLXAUX | WNSTOR, TLOCAL, STEQEQ, ELDENS, OPACF0, MEANOP, MEANOPT | 📁 | | ⬜ | | timing.f | TIMING | SUBROUTINE | | | | 📁 | | ⬜ | | tiopf.f | TIOPF | SUBROUTINE | ✓ | | | | tiopf.rs | ✅ | | tlocal.f | TLOCAL | SUBROUTINE | | BASICS, MODELQ, FACTRS, FLXAUX | QUARTC | | | ⬜ | @@ -317,14 +317,14 @@ | topbas.f | TOPBAS | FUNCTION | | TOPB | TOPBAS | 📁 | | ⬜ | | traini.f | TRAINI | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ODFPAR | | | traini.rs | ✅ | | tridag.f | TRIDAG | SUBROUTINE | ✓ | | | | tridag.rs | ✅ | -| trmder.f | TRMDER | SUBROUTINE | | BASICS, terden, adiaba, derdif | ELDENS | | | ⬜ | -| trmdrt.f | TRMDRT | SUBROUTINE | | BASICS, tdflag, CONVOUT, tdedge, CC | PRSENT | | | ⬜ | +| trmder.f | TRMDER | SUBROUTINE | | BASICS, derdif, terden, adiaba | ELDENS | | | ⬜ | +| trmdrt.f | TRMDRT | SUBROUTINE | | BASICS, tdedge, CC, tdflag, CONVOUT | PRSENT | | | ⬜ | | ubeta.f | UBETA | FUNCTION | ✓ | | UBETA, LAGRAN | | ubeta.rs | ✅ | | vern16.f | VERN16 | FUNCTION | ✓ | BASICS | VERN16 | | vern16.rs | ✅ | | vern18.f | VERN18 | FUNCTION | ✓ | BASICS | VERN18 | | vern18.rs | ✅ | | vern20.f | VERN20 | FUNCTION | ✓ | BASICS | VERN20 | | vern20.rs | ✅ | | vern26.f | VERN26 | FUNCTION | ✓ | BASICS | VERN26 | | vern26.rs | ✅ | -| verner.f | VERNER | FUNCTION | | BASICS, ATOMIC | VERNER, QUIT | | verner.rs | ✅ | +| verner.f | VERNER | FUNCTION | | BASICS, ATOMIC | QUIT, VERNER | | verner.rs | ✅ | | visini.f | VISINI | SUBROUTINE | | BASICS, ATOMIC, MODELQ, ITERAT | | 📁 | | ⬜ | | voigt.f | VOIGT | FUNCTION | ✓ | | VOIGT | | voigt.rs | ✅ | | voigte.f | VOIGTE | FUNCTION | ✓ | | VOIGTE | | voigte.rs | ✅ | diff --git a/MEMORY/MEMORY.md b/MEMORY/MEMORY.md new file mode 100644 index 0000000..b2e48fb --- /dev/null +++ b/MEMORY/MEMORY.md @@ -0,0 +1,110 @@ +# TLUSTY/SYNSPEC Rust 重构项目记忆 + +注意用中文回复 + +重要！！！：不要进行全量测试 `cargo test`，系统会卡死，需要时一个个来测 + +## 分离子模块（已经完成） +```bash +cd /home/fmq/program/tlusty/tl208-s54/rust +python3 extract_fortran.py tlusty/tlusty208.f tlusty/extracted/ +cp tlusty/*.FOR tlusty/extracted/ +``` + +分离后的子文件在tlusty/extracted/下 +## common模块 + +common模块（×.FOR）已经重构到src/state目录下 + +## 重构追踪系统 + +```bash +# 更新追踪表 (必须按顺序执行) +python3 scripts/analyze_fortran.py > MEMORY/fortran_analysis.csv +python3 scripts/generate_tracking.py > MEMORY/FORTRAN_TRACKING.md + +# 依赖树分析命令 +python3 scripts/analyze_fortran.py --priority # 按未实现依赖排序的重构优先级（只显示pending） +python3 scripts/analyze_fortran.py --tree UNIT # 输出依赖树（含未实现依赖数） +python3 scripts/analyze_fortran.py --full # 输出完整传递依赖 +``` + +| 指标 | 数量 | +|------|------| +| 总单元 | 305 | +| 已完成 | 107 | +| 待处理 | 198 | +| 完成率 | 35.1% | + +## 重构流程 + +DATA 语句（硬编码的数据表）已经由scripts/extract_fortran_data.py生成到src/data.rs中 + +详细规范见 [MEMORY/REFACTORING_GUIDE.md](MEMORY/REFACTORING_GUIDE.md) + +**步骤:** +1. `python3 scripts/analyze_fortran.py --priority` - 找未实现依赖少的函数 +2. 分析tlusty/extracted/文件夹下对应的 Fortran 源码 (INCLUDE/COMMON/调用/I/O) +3. 创建 `src/math/TARGET.rs` +4. 实现函数 + 测试 +5. 添加到 `mod.rs` +6. `cargo test target` (单个测试!) +7. 更新追踪表 + +**SPECIAL_MAPPINGS** (`scripts/analyze_fortran.py` 第 72 行): +```python +SPECIAL_MAPPINGS = { + 'gfree': ['gfree0', 'gfreed', 'gfree1'], + 'interpolate': ['yint', 'lagran'], + 'sgmer': ['sgmer0', 'sgmer1', 'sgmerd'], + 'ctdata': ['hction', 'hctrecom'], + 'cross': ['cross', 'crossd'], + 'expint': ['eint', 'expinx'], + 'erfcx': ['erfcx', 'erfcin'], + 'lineqs': ['lineqs', 'lineqs_nr'], + # 新增映射... +} +``` + +## 当前状态 (2026-03-20) + +- **已完成**: 107 个函数 + 15 个状态模块 +- **测试通过**: 421+ 个 +- **最新完成**: alifrk.rs (Kantorovich 迭代简化版) + +**查看实时进度**: `cat FORTRAN_TRACKING.md | head -20` + +## 项目结构 + +``` +rust/src/ +├── math/ # 函数 (85+ 个 .rs 文件) +├── state/ # COMMON 块 (8 个模块) +│ ├── constants.rs # BASICS.FOR +│ ├── atomic.rs # ATOMIC.FOR +│ ├── model.rs # MODELQ.FOR +│ ├── arrays.rs # ARRAY1.FOR +│ ├── iterat.rs # ITERAT.FOR +│ ├── alipar.rs # ALIPAR.FOR +│ └── odfpar.rs # ODFPAR.FOR +└── data.rs # 静态数据 +``` + +## 关键陷阱 + +| 问题 | 解决方案 | +|------|----------| +| Fortran 1-indexed | `arr(i)` → `arr[i-1]` | +| `-LOG(X)` | 是 `-ln(X)` 不是 `ln(-X)` | +| powi 类型歧义 | 用显式乘法 `(a)*(a)` | +| 循环变量变负 | 用 `isize` 不用 `usize` | +| 多项式近似精度 | 放宽到 1e-7 | +| 矩阵列优先 | `A(j,i)` → `a[(i-1)*N + (j-1)]` | +| COMMON 块冲突 | 添加前 grep 检查是否已存在 | +| 循环变量重赋值 | 声明为 `mut` | + +## 详细文档 + +- [MEMORY/REFACTORING_GUIDE.md](MEMORY/REFACTORING_GUIDE.md) - 重构规范 ⭐ +- [MEMORY/FORTRAN_TRACKING.md](MEMORY/FORTRAN_TRACKING.md) - 函数追踪表 +- [MEMORY/refactoring_notes.md](MEMORY/refactoring_notes.md) - 重构过程中遇到的问题及解决方法 diff --git a/REFACTORING_GUIDE.md b/MEMORY/REFACTORING_GUIDE.md similarity index 100% rename from REFACTORING_GUIDE.md rename to MEMORY/REFACTORING_GUIDE.md diff --git a/MEMORY/fortran_analysis.csv b/MEMORY/fortran_analysis.csv new file mode 100644 index 0000000..867b9fe --- /dev/null +++ b/MEMORY/fortran_analysis.csv @@ -0,0 +1,305 @@ +fortran_file,unit_name,unit_type,is_pure,common_deps,call_deps,has_io,rust_module,status +_unnamed_block_data_.f,C,BLOCK DATA,False,"BASICS|ATOMIC","",False,,pending +accel2.f,ACCEL2,SUBROUTINE,False,"BASICS|ITERAT|MODELQ","",True,,pending +accelp.f,ACCELP,SUBROUTINE,False,"BASICS|MODELQ|ITERAT|POPULS","",True,,pending 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+emat.f,EMAT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","",False,src/math/emat.rs,done +entene.f,ENTENE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","MPARTF",False,,pending +erfcin.f,ERFCIN,FUNCTION,True,"","",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","",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|callardb|callardc|callarda|quasun|callardg|calphatd","",True,,pending 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+moleq.f,MOLEQ,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|adchar|eospar|hmolab|terden|ioniz2|COMFH1|moldat|entrop","MPARTF|RUSSEL",True,,pending +mpartf.f,MPARTF,SUBROUTINE,False,"moldat","",True,,pending +newdm.f,NEWDM,SUBROUTINE,False,"BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX","INTERP|TEMPER",True,,pending +newdmt.f,NEWDMT,SUBROUTINE,False,"BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX","INTERP|GRIDP|TEMPER",True,,pending +newpop.f,NEWPOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",True,,pending +nstout.f,NSTOUT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR","QUIT",True,,pending +nstpar.f,NSTPAR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|deridt|irwint|icnrsp|imucnn|ichndm|derdif|hediff|freqcl|temlim|moldat|ifpzpa|quasun|ipricr|adiaba|FLXAUX","QUIT|GETWRD",True,,pending +odf1.f,ODF1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","DIVSTR|ODFHST|DWNFR",True,,pending +odffr.f,ODFFR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","QUIT",False,,pending +odfhst.f,ODFHST,SUBROUTINE,False,"BASICS|MODELQ|ODFPAR","",False,src/math/odfhst.rs,done +odfhyd.f,ODFHYD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","DIVSTR|ODFHST|INDEXX",False,,pending +odfhys.f,ODFHYS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","ODFFR|STARK0|IJALIS",False,,pending +odfmer.f,ODFMER,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","ODFHYD",False,,pending +odfset.f,ODFSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|STFCR","QUIT|IJALIS",True,,pending +opacf0.f,OPACF0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|hmolab","OPACT1|OPADD|SGMER1|GFREE0|DWNFR0|DWNFR1|SABOLF|WNSTOR|LINPRO",False,,pending +opacf1.f,OPACF1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|hmolab|ipricr","OPACT1|OPADD|QUASIM|LYMLIN|GHYDOP|DWNFR1|PRD|SGMER1",True,,pending +opacfa.f,OPACFA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|COOLCO","DWNFR1|OPADD|PRD|SGMER1",False,,pending +opacfd.f,OPACFD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|dsctva|rhoder|hmolab","OPADD|OPACTD|QUASIM|LYMLIN|OPCTAB|DWNFR1|PRD|SGMER1|GFREED",True,,pending +opacfl.f,OPACFL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","DWNFR1|OPADD|SGMER1",False,,pending +opact1.f,OPACT1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|hmolab","OPCTAB",False,,pending +opactd.f,OPACTD,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|ITERAT|dsctva|rhoder|hmolab","OPCTAB",False,,pending +opactr.f,OPACTR,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ATOMIC|grdpra|dsctva|hmolab","STEQEQ|PGSET|ELDENS|SABOLF|RATMAL|WNSTOR|LEVSOL|OPAINI|OPACF1",False,,pending +opadd.f,OPADD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar","H2MINUS|CIA_H2H|CIA_H2HE|CIA_H2H2|CIA_HHE",False,,pending +opadd0.f,OPADD0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT",False,,pending +opahst.f,OPAHST,SUBROUTINE,False,"BASICS|ODFPAR","STARK0",True,,pending +opaini.f,OPAINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","LEVGRP|DWNFR0|REFLEV|SABOLF|WNSTOR|LINPRO",False,,pending +opctab.f,OPCTAB,SUBROUTINE,False,"BASICS|MODELQ","RAYLEIGH",False,,pending +opdata.f,OPDATA,SUBROUTINE,False,"TOPB","",True,,pending +opfrac.f,OPFRAC,SUBROUTINE,False,"pfoptb","",True,,pending +osccor.f,OSCCOR,SUBROUTINE,False,"BASICS|MODELQ|ITERAT","",True,,pending +outpri.f,OUTPRI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|grdpra","SABOLF|RATMAL|WNSTOR|LEVSOL|OPACF1",True,,pending +output.f,OUTPUT,SUBROUTINE,False,"BASICS|MODELQ","",True,,pending +partf.f,PARTF,SUBROUTINE,False,"BASICS|PFSTDS|irwint","OPFRAC|MPARTF|PFNI|PFFE|PFCNO|PFHEAV|PFSPEC",False,,pending +pfcno.f,PFCNO,SUBROUTINE,True,"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|grdpra|rybpgs","TRIDAG",True,,pending +prchan.f,PRCHAN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",True,,pending +prd.f,PRD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","DOPGAM",False,,pending +prdini.f,PRDINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/prdini.rs,done +princ.f,PRINC,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","DWNFR|LINPRO|SABOLF|OPACF1",True,,pending +prnt.f,PRNT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","SABOLF",True,,pending +profil.f,PROFIL,FUNCTION,False,"BASICS|ATOMIC|MODELQ|quasun","DIVSTR|STARK0",False,src/math/profil.rs,done +profsp.f,PROFSP,FUNCTION,False,"BASICS|ATOMIC|MODELQ","SABOLF",False,,pending +prsent.f,PRSENT,SUBROUTINE,False,"tdedge|TABLTD|tdflag|THERM","",True,,pending +psolve.f,PSOLVE,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/psolve.rs,done +pzert.f,PZERT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/pzert.rs,done +pzeval.f,PZEVAL,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|icnrsp","CONOUT",True,,pending +pzevld.f,PZEVLD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1|grdpra|DEPTDR|ifpzpa|PRSAUX","",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",False,,pending +quit.f,QUIT,SUBROUTINE,False,"","",True,src/math/quit.rs,done +radpre.f,RADPRE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","RTEFR1|INDEXX|QUIT|OPACF1",True,,pending +radtot.f,RADTOT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT|TOTJHK|SURFEX|OPTDPT","RTEFR1|OPAINI|OPACF1",False,,pending +raph.f,RAPH,FUNCTION,True,"","",False,src/math/raph.rs,done +rates1.f,RATES1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT","RTEFR1|ROSSTD|OPACF1",False,,pending +ratmal.f,RATMAL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/ratmal.rs,done +ratmat.f,RATMAT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","REFLEV",False,,pending +ratsp1.f,RATSP1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","RTEFR1|ROSSTD|OPACF1",True,,pending +rayini.f,RAYINI,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC","RAYLEIGH",True,,pending +rayleigh.f,RAYLEIGH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar|RAYSCT","",False,src/math/rayleigh.rs,done +rayset.f,RAYSET,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/rayset.rs,done +rdata.f,RDATA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|INUNIT|STRPAR|imodlc","QUIT|DOPGAM|LINSET|RDATAX",True,,pending +rdatax.f,RDATAX,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","BKHSGO",True,,pending +readbf.f,READBF,SUBROUTINE,False,"BASICS","",True,,pending +rechck.f,RECHCK,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","RTEFR1|OPACF1",True,,pending +reflev.f,REFLEV,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",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","NEWPOP|RTEFR1|RATES1|TAUFR1|ELCOR|ROSSTD|PRD|STEQEQ|CONOUT|OPAINI|TIMING|OPACF1",True,,pending +rhoeos.f,RHOEOS,FUNCTION,False,"BASICS|MODELQ","PRSENT",False,,pending +rhonen.f,RHONEN,SUBROUTINE,False,"BASICS|MODELQ","ELDENS",False,,pending +rhsgen.f,RHSGEN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|CUBCON","LEVGRP|RATMAT|MATINV|STATE|SABOLF|CONVEC|COMPT0",False,,pending +rossop.f,ROSSOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","WNSTOR|MEANOPT|MEANOP|OPACF0|ELDENS|STEQEQ",False,,pending +rosstd.f,ROSSTD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR","",True,,pending +rte_sc.f,RTE_SC,SUBROUTINE,True,"BASICS","",False,src/math/rte_sc.rs,done +rteang.f,RTEANG,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|SURFEX|EXTINT","GAULEG",False,,pending +rtecf0.f,RTECF0,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|auxcbc|AUXRTE|OPTDPT","",False,src/math/rtecf0.rs,done +rtecf1.f,RTECF1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|SURFEX|comgfs|AUXRTE|EXTINT|OPTDPT","RTECF0|RTEFE2|RTESOL",True,,pending +rtecmc.f,RTECMC,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|AUXRTE|comgfs","RTECF0|MATINV|OPACF1",False,,pending +rtecmu.f,RTECMU,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|AUXRTE|OPTDPT","GAULEG|RTESOL|RTECF0|OPACF1",True,,pending +rtecom.f,RTECOM,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|AUXRTE|comgfs|OPTDPT","RTECF1|RTECF0|OPACF1",False,,pending +rtedf1.f,RTEDF1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|OPTDPT","",False,src/math/rtedf1.rs,done +rtedf2.f,RTEDF2,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR","",False,src/math/rtedf2.rs,done +rtefe2.f,RTEFE2,SUBROUTINE,True,"BASICS","",False,src/math/rtefe2.rs,done +rtefr1.f,RTEFR1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","RTEDF2|RTESOL|MATINV|RTECF1|MINV3|RTEDF1",True,,pending +rteint.f,RTEINT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","MATINV|OPACF1",True,,pending +rtesol.f,RTESOL,SUBROUTINE,True,"BASICS","",False,src/math/rtesol.rs,done +russel.f,RUSSEL,SUBROUTINE,False,"BASICS|MODELQ|COMFH1","MPARTF",True,,pending +rybchn.f,RYBCHN,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ALIPAR|ARRAY1|grdpra|rybpgs","ELDENS|PGSET",True,,pending +rybene.f,RYBENE,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|deridt|RYBMTX|CUBCON","CONVEC",False,,pending +rybheq.f,RYBHEQ,SUBROUTINE,False,"BASICS|MODELQ|grdpra|rybpgs","RTEFR1|ELCOR|PGSET|ELDENS|WNSTOR|STEQEQ|OPAINI|OPACF1",True,,pending +rybmat.f,RYBMAT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|dsctva|RYBMTX","",False,src/math/rybmat.rs,done +rybsol.f,RYBSOL,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|ALIPAR|ARRAY1|ITERAT|imodlc|RYBMTX","OPACTR|OPACFD|RYBMAT|RYBCHN|LINEQS|RTEFR1|ALIFR1|ROSSTD|TRIDAG|STEQEQ",True,,pending +sabolf.f,SABOLF,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","PARTF",False,,pending +sbfch.f,SBFCH,FUNCTION,True,"","",False,src/math/sbfch.rs,done +sbfhe1.f,SBFHE1,FUNCTION,False,"BASICS|ATOMIC","QUIT",True,src/math/sbfhe1.rs,done +sbfhmi.f,SBFHMI,FUNCTION,True,"","",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","",False,src/math/setdrt.rs,done +settrm.f,SETTRM,SUBROUTINE,False,"tdedge|TABLTD|tdflag|THERM","PRSENT",True,,pending +sffhmi.f,SFFHMI,FUNCTION,True,"","",False,src/math/sffhmi.rs,done +sffhmi_add.f,SFFHMI_ADD,FUNCTION,True,"","",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","",False,src/math/sgmer.rs,done +sgmer1.f,SGMER1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/sgmer.rs,done +sgmerd.f,SGMERD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/sgmer.rs,done +sigave.f,SIGAVE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","",True,,pending +sigk.f,SIGK,FUNCTION,False,"BASICS|ATOMIC","SPSIGK",False,,pending +sigmar.f,SIGMAR,FUNCTION,False,"BASICS","LAGUER",True,,pending +solve.f,SOLVE,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD","MATGEN|PRCHAN|MATINV|WNSTOR|RHSGEN",True,,pending +solves.f,SOLVES,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD|STOMAT","MATGEN|PRCHAN|MATINV|WNSTOR|RHSGEN",True,,pending +spsigk.f,SPSIGK,SUBROUTINE,True,"","CARBON",False,src/math/spsigk.rs,done +srtfrq.f,SRTFRQ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT|INDEXX",True,,pending +stark0.f,STARK0,SUBROUTINE,True,"","",False,src/math/stark0.rs,done +starka.f,STARKA,FUNCTION,False,"BASICS|MODELQ","",False,src/math/starka.rs,done +start.f,START,SUBROUTINE,False,"BASICS|hediff","",True,,pending +state.f,STATE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|PFSTDS|terden","OPFRAC|PARTF",True,,pending +steqeq.f,STEQEQ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|POPSTR|PPAPAR","LEVSOL|RATMAT|SABOLF|MOLEQ",False,,pending +switch.f,SWITCH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",True,,pending +szirc.f,SZIRC,SUBROUTINE,True,"","EINT",False,src/math/szirc.rs,done +tabini.f,TABINI,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcff|abntab|eletab","",True,,pending +tabint.f,TABINT,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcff","",False,src/math/tabint.rs,done +taufr1.f,TAUFR1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","",False,src/math/taufr1.rs,done +tdpini.f,TDPINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","GFREE0",False,src/math/tdpini.rs,done +temcor.f,TEMCOR,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|ALIPAR|CUBCON","WNSTOR|MEANOP|OPACF0|ELDENS|STEQEQ|CONVEC",True,,pending +temper.f,TEMPER,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|FACTRS|PRSAUX|FLXAUX","WNSTOR|MEANOPT|TLOCAL|MEANOP|OPACF0|ELDENS|STEQEQ",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|FACTRS|FLXAUX","QUARTC",False,,pending +tlusty.f,TLUSTY,UNKNOWN,False,"BASICS|ITERAT|ALIPAR","TIMING",True,,pending +topbas.f,TOPBAS,FUNCTION,False,"TOPB","",True,,pending +traini.f,TRAINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","",False,src/math/traini.rs,done +tridag.f,TRIDAG,SUBROUTINE,True,"","",False,src/math/tridag.rs,done +trmder.f,TRMDER,SUBROUTINE,False,"BASICS|terden|adiaba|derdif","ELDENS",False,,pending +trmdrt.f,TRMDRT,SUBROUTINE,False,"BASICS|CC|CONVOUT|tdedge|tdflag","PRSENT",False,,pending +ubeta.f,UBETA,FUNCTION,True,"","LAGRAN",False,src/math/ubeta.rs,done +vern16.f,VERN16,FUNCTION,True,"BASICS","",False,src/math/vern16.rs,done +vern18.f,VERN18,FUNCTION,True,"BASICS","",False,src/math/vern18.rs,done +vern20.f,VERN20,FUNCTION,True,"BASICS","",False,src/math/vern20.rs,done +vern26.f,VERN26,FUNCTION,True,"BASICS","",False,src/math/vern26.rs,done +verner.f,VERNER,FUNCTION,False,"BASICS|ATOMIC","QUIT",False,src/math/verner.rs,done +visini.f,VISINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",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","",False,src/math/wn.rs,done +wnstor.f,WNSTOR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/wnstor.rs,done +xenini.f,XENINI,SUBROUTINE,False,"BASICS|MODELQ","",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","",False,src/math/zmrho.rs,done diff --git a/MEMORY/plan.md b/MEMORY/plan.md new file mode 100644 index 0000000..250ff36 --- /dev/null +++ b/MEMORY/plan.md @@ -0,0 +1,77 @@ +# TLUSTY/SYNSPEC 重构计划 + +> **实时追踪见 [FORTRAN_TRACKING.md](../../FORTRAN_TRACKING.md)** +> 本文档提供重构优先级和阶段划分参考。 + +## 优先级原则 + +1. **纯函数优先** - 无 COMMON/I/O 依赖，独立测试 +2. **依赖少的优先** - 只依赖 BASICS 的函数 +3. **小型函数优先** - 行数少，风险低 +4. **核心功能优先** - 辐射转移、不透明度 + +## 阶段划分 + +### 阶段 1: 纯函数 (is_pure=True) + +已完成大部分，剩余查看： +```bash +grep "True.*pending" fortran_analysis.csv +``` + +### 阶段 2: 简单 COMMON 依赖 + +只依赖 BASICS 或已有状态结构体的函数。 + +### 阶段 3: 复杂 COMMON 依赖 + +依赖多个 COMMON 块的函数。 + +### 阶段 4: I/O 依赖 (117个) + +最后处理，可能需要设计 I/O 抽象层。 + +## 核心函数分类 + +### 辐射转移 (RTE) +- `bre.f`, `brez.f` - 基本辐射转移 +- `brte.f`, `brtez.f` - 扩展辐射转移 +- `rte_sc.f`, `rtedf*.f` - 深度/角度积分 + +### 不透明度 (Opacity) +- `opacfl.f` - 核心不透明度计算 +- `opctab.f` - 不透明度表插值 +- `opadd*.f` - 不透明度叠加 + +### 统计平衡 (Statistical Equilibrium) +- `bpop*.f` - 束缚态占据数 +- `levsol.f` - 能级求解 ✅ +- `ratmat.f` - 速率矩阵 + +### ALI 求解器 +- `alifr1.f`, `alifr3.f`, `alifr6.f` - ALI 迭代 + +## 推荐执行顺序 + +``` +1. 完成剩余纯函数 +2. 简单 COMMON 函数 (setdrt, cubic, dmder ✅) +3. 辐射转移核心 +4. 不透明度核心 +5. 统计平衡核心 +6. I/O 封装 +7. 主程序集成 +``` + +## 查询命令 + +```bash +# 未完成的纯函数 +grep "True.*pending" fortran_analysis.csv + +# 只依赖 BASICS 的待处理函数 +grep "BASICS.*pending" fortran_analysis.csv | grep -v "ATOMIC\|MODELQ" + +# 按行数排序 +cd tlusty/extracted && wc -l *.f | sort -n | head -30 +``` diff --git a/MEMORY/refactoring_notes.md b/MEMORY/refactoring_notes.md new file mode 100644 index 0000000..deff244 --- /dev/null +++ b/MEMORY/refactoring_notes.md @@ -0,0 +1,670 @@ +# Fortran → Rust 重构问题与解决方案 + +记录重构过程中遇到的问题，避免重复踩坑。 + +--- + +## 1. Fortran 1-indexed 转 Rust 0-indexed + +### 问题 +Fortran 数组从 1 开始索引，Rust 从 0 开始。 + +### 解决方案 +```rust +// 数组访问 +arr(i) → arr[i-1] + +// 循环范围 +DO I=1,N → for i in 0..n + +// 边界条件 (locate, ylintp 等) +// Fortran: jl=0 表示"在第一个有效索引之前" +// Rust: jl=0 就是第一个有效索引，无需调整 +``` + +### 示例 (ylintp.f) +```fortran +! Fortran: jl=0 需要调整 +IF (J.EQ.0) J = J+1 ! 调整到 J=1 +``` +```rust +// Rust: jl=0 就是第一个有效索引，直接使用 +// 删除 IF (J.EQ.0) 的调整逻辑 +``` + +--- + +## 2. Fortran 表达式解析错误 + +### 问题 +`XL=-LOG(X)` 被误解为 `(-x).ln()` 而不是 `-x.ln()` + +### 示例 (erfcin.f) +```fortran +XL=-LOG(X) ! 意思是: XL = -ln(X) +``` +```rust +// 错误: +let xl = (-x).ln(); // ln(-x) = NaN for x>0 + +// 正确: +let xl = -x.ln(); // -ln(x) +``` + +### 教训 +Fortran 中 `-LOG(X)` 是 `-(LOG(X))`，不是 `LOG(-X)` + +--- + +## 3. powi 类型歧义 + +### 问题 +`(z1 - z2).powi(2)` 编译错误，类型不明确 + +### 解决方案 +```rust +// 错误: +(z1 - z2).powi(2) // 编译器无法推断类型 + +// 方案1: 显式乘法 (推荐) +(z1 - z2) * (z1 - z2) + +// 方案2: 显式类型标注 +((z1 - z2): f64).powi(2) +``` + +--- + +## 4. 多项式近似精度 + +### 问题 +eint 函数 Rust 与 Fortran 结果差异 ~1.3e-8 + +### 原因 +Abramowitz-Stegun 多项式近似本身精度有限 + +### 解决方案 +放宽 epsilon 到 1e-7 +```rust +// 简单函数: epsilon = 1e-10 +// 多项式近似: epsilon = 1e-7 +assert_relative_eq!(e1, exp_e1, epsilon = 1e-7); +``` + +--- + +## 5. 数组索引越界 + +### 问题 +`locate` 函数无限循环 + +### 原因 +Fortran 中 ju=N+1 (越界值)，Rust 直接用导致越界访问 + +### 解决方案 +使用 i64 允许负值，或调整边界逻辑 +```rust +// 使用 i64 支持 jl=-1 +let mut jl: i64 = -1; +let mut ju: i64 = n as i64; +``` + +--- + +## 6. voigte 索引偏移 + +### 问题 +voigte 返回负值 + +### 原因 +Fortran m 值是 1-indexed，Rust 中直接用导致索引偏移 + +### 解决方案 +```rust +// Fortran: m=6 表示第6个元素 +// Rust: 需要用 m-1 +let (m, quo) = if v < 2.4 { + (5, 1.0) // Fortran m=6 → 0-indexed m=5 +} else { + (10, 1.0) // Fortran m=11 → 0-indexed m=10 +}; +``` + +--- + +## 7. 条件分支遗漏 + +### 问题 +voigte 某些参数组合返回错误值 + +### 原因 +漏掉了 Fortran 中的嵌套条件判断 + +### 教训 +仔细对比 Fortran 的所有分支，特别是嵌套 IF + +--- + +## 8. COMMON 依赖误判 + +### 问题 +某些标记为"纯函数"的文件实际有 COMMON 依赖 + +### 已确认有依赖的文件 +``` +gamsp.f - 使用 VOIPAR COMMON +sgmer1.f - 使用 COMMON +sgmerd.f - 使用 COMMON +cross.f - 使用 COMMON +gfree1.f - 使用 COMMON +gfree0.f - 使用 BASICS, MODELQ COMMON +gfreed.f - 使用 BASICS, MODELQ COMMON +wn.f - 使用 BASICS COMMON +crossd.f - 使用 BASICS, ATOMIC, MODELQ COMMON +dopgam.f - 使用 BASICS, ATOMIC, MODELQ COMMON +verner.f - 使用 BASICS, ATOMIC COMMON +sbfhe1.f - 使用 BASICS, ATOMIC COMMON +rayini.f - 有文件 I/O + COMMON +``` + +### 解决方案 +重构前检查所有 INCLUDE 语句，不仅是 IMPLIC.FOR + +--- + +## 9. Clenshaw 求和整数溢出 + +### 问题 +collhe 中递减循环溢出 + +### 原因 +`ir` 和 `jj` 递减到负数时，无符号整数溢出 + +### 解决方案 +```rust +// 错误: 用 usize +let mut ir: usize = ...; +ir -= 1; // 当 ir=0 时溢出! + +// 正确: 用有符号整数 +let mut ir: isize = ...; +ir -= 1; // 正常变为 -1 +``` + +--- + +## 10. 索引计算中间结果溢出 + +### 问题 +collhe 的索引计算 `((iu+1)^2 - 3*(iu+1) + 4)/2` 溢出 + +### 原因 +中间结果超出 usize 范围 + +### 解决方案 +```rust +// 使用 i32 避免中间结果溢出 +let idx = (((iu + 1) * (iu + 1) - 3 * (iu + 1) + 4) / 2 - 1) as usize; +``` + +--- + +## 11. 数组变量命名冲突 + +### 问题 +不同 Fortran 文件中同名变量冲突 + +### 原因 +Fortran 文件局部作用域，Rust 需要唯一名称 + +### 解决方案 +修改 `extract_fortran_data.py`：所有变量添加文件名前缀 +```rust +// 旧: ADI, BDENS (冲突) +// 新: DIELRC_ADI, DIELRC_BDENS +pub const DIELRC_ADI: [f64; 18] = [...]; +``` + +--- + +## 12. 2D 数组存储顺序 + +### 问题 +Fortran 列优先，Rust 行优先 + +### 解决方案 +脚本自动转置，访问方式改变 +```rust +// Fortran: ARR(j, i) 列优先 +// Rust: ARR[i][j] 行优先 (已转置) +``` + +--- + +## 13. DATA 语句数值解析 + +### 问题 +负数和科学计数法中有空格 + +### 示例 +```fortran +DATA A / - 14.2, 1.48 D-2 / +``` + +### 解决方案 +```python +# 修复负数空格 +val = re.sub(r'-\s+(\d)', r'-\1', val) +# 修复科学计数法空格 +val = re.sub(r'(\d)\s+([eEdD])', r'\1\2', val) +``` + +--- + +## 14. BPOPF 测试失败 - 温度列与主循环列重叠 + +### 问题 +BPOPF 函数测试中，B[20][21] 的值是 -0.12 而不是预期的 -0.02。 + +### 原因 +测试参数设置导致温度列 (NRE) 与主循环的某一列 (NSE+II) 重叠： +- 主循环更新列 NSE+1 到 NSE+NLVEXP (Fortran 1-indexed: 21-23) +- 温度列是 NRE (Fortran 1-indexed: 22) +- 当 II=2 时，列 NSE+II = 22 = NRE，两者写入同一列 + +### 解决方案 +测试参数设置时避免列重叠： +```rust +let params = BpopfParams { + nfreqe: 10, + inse: 11, // NSE = 10 + 11 - 1 = 20 + inre: 0, // 不更新温度列，避免与主循环列重叠 + inpc: 0, // 不更新电子密度列 + // ... +}; +``` + +### Fortran 索引转换注意事项 +- `NSE = NFREQE + INSE - 1` (Fortran 起始列索引) +- `NRE = NFREQE + INRE` (温度列，1-indexed) +- Rust 主循环: `col = nse + ii` (nse 已经是 0-indexed 起始点) +- Rust 温度列: `col = (nre - 1) as usize` (需要减 1 转换为 0-indexed) + +### 调试技巧 +1. 添加 `#[cfg(test)]` 条件编译的调试输出 +2. 打印 ESEMAT 矩阵验证是否为单位矩阵 +3. 打印每次 B 矩阵更新的行、列、值 +4. 检查温度列和电子密度列是否与主循环列重叠 + +--- + +## 15. RAYLEIGH 氦散射截面公式错误 + +### 问题 +Rayleigh 氦散射截面计算结果不正确。 + +### 原因 +公式理解错误： +- 错误: `5.484e-14 / x2 * (...)` 其中 `x2 = 1/x²` +- 正确: `5.484e-14 / (x * x) * (...)` + +### 解决方案 +```rust +// 错误写法 +let x2 = 1.0 / (x * x); +raysct.rche[ik] = 5.484e-14 / x2 * (...); // 这等于 5.484e-14 * x² + +// 正确写法 +raysct.rche[ik] = 5.484e-14 / (x * x) * (...); // 这等于 5.484e-14 / x² +``` + +--- + +## 16. ALIFR3 - 大型 COMMON 块函数重构策略 + +### 问题 +ALIFR3 函数依赖大量 COMMON 块变量（来自 FIXALP, MODELQ, ALIPAR 等）。 + +### 解决方案 +创建综合的输入结构体，使用生命周期参数引用数据： + +```rust +/// 输入状态结构体 (使用生命周期引用数据) +pub struct Alifr3ModelState<'a> { + // 深度相关 (MDEPTH) + pub elec: &'a [f64], + pub densi: &'a [f64], + // ... 其他字段 + + // 输出累积变量 (可变引用) + pub heit: &'a mut [f64], + pub hein: &'a mut [f64], + // ... 其他字段 +} +``` + +### 多分支条件处理 +Fortran 使用 GOTO 分支，Rust 使用 if-else： + +```fortran +IF(ILMCOR.NE.3) GO TO 199 +! ... ILMCOR==3 的代码 +199 IF(ILASCT.NE.0) GO TO 299 +! ... ILASCT==0 的代码 +299 ! ... ILASCT!=0 的代码 +``` + +```rust +if params.ilmcor == 3 { + // ... ILMCOR==3 的代码 + return; +} +if params.ilasct == 0 { + // ... ILASCT==0 的代码 + return; +} +// ... ILASCT!=0 的代码 +``` + +### 注意事项 +- ABST 的计算方式在不同分支中不同： + - ILMCOR==3: `ABST = UN/ABSO1(ID)` + - ILASCT==0: `ABST = UN/(ABSO1(ID)-ELSCAT(ID))` + - ILASCT!=0: `ABST = UN/ABSO1(ID)` +- DSFN1 的计算在不同分支也有差异（是否包含 SIGEC 项） + +--- + +## 17. ALIFR6 - COMMON 块结构体命名冲突 + +### 问题 +添加新的 COMMON 块结构体时，编译器报错 `ambiguous glob re-exports: the name 'Comptn'`。 + +### 原因 +`Comptn` 结构体同时存在于： +- `src/state/config.rs` - Compton 散射角度参数（已有） +- `src/state/model.rs` - 新添加的重复定义 + +两个模块都通过 `pub use *` 重新导出，导致名称冲突。 + +### 解决方案 +添加新结构体前，先搜索是否已存在： +```bash +grep -r "pub struct Comptn" src/state/ +``` + +如果已存在，扩展现有结构体而不是创建新的。 + +--- + +## 18. ALIFR6 - 循环中可变变量重新赋值 + +### 问题 +在循环中重新赋值 `s0p = s0p_new` 报错 `cannot assign twice to immutable variable`。 + +### 原因 +变量在 if-else 块中首次定义后，无法在循环中重新赋值。 + +### 解决方案 +```rust +// 错误：不可变变量 +let (s0p, dsft1p, dsfn1p) = if ... { ... }; + +// 正确：声明为可变 +let (mut s0p, mut dsft1p, mut dsfn1p) = if ... { ... }; +``` + +--- + +## 19. ALIFR6/ALIFR3 - 大型函数三段式处理模式 + +### 模式 +ALIFR6 和 ALIFR3 类函数有三个独立处理部分： + +1. **第一个深度点 (ID=1)** + - 特殊边界条件 + - DSFT1M/DSFN1M 初始化为 0 + +2. **深度循环 (ID=2 到 ND-1)** + - 保存前一步值 (DSFTMM, DSFNMM) + - 更新当前值 + - 计算下一步值 (DSFT1P, DSFN1P) + +3. **最深点 (ID=ND)** + - IBC 下边界条件处理 + - 可能的额外导数 (DSFT1D, DSFN1D) + +### IBC 下边界条件 +| IBC | 说明 | +|-----|------| +| 0 | 无特殊处理 | +| 1 | 简单 Planck 函数修正 | +| 2 | 改进边界条件 | +| 3 | 完整边界条件 + DSFT1D/DSFN1D | + +--- + +## 20. ALIFR6 - 三对角 Lambda* 算子 + +### 特点 +ALIFR6 与 ALIFR3 的主要区别是额外计算三对角算子： + +- **下对角线**: AREIT, AREIN, AREIP (使用 ALIM1) +- **上对角线**: CREIT, CREIN, CREIP (使用 ALIP1) +- **对角线**: REIT, REIN, REIP (使用 ALI1) + +### IFALI >= 7 额外计算 +- HEITP, HEINP, HEIPP (He 相关) +- REDTP, REDNP, REDPP (Red 相关) +- EHET, EHEN, EHEP (Ehe 相关) +- ERET, EREN, EREP (Ere 相关) + +--- + +## 快速检查清单 + +重构新函数前检查： + +- [ ] 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 (grep 检查) +- [ ] 是否有文件 I/O (OPEN, READ, WRITE) +- [ ] 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 +- [ ] 是否有嵌套 IF 分支遗漏 +- [ ] 矩阵列索引是否可能与温度/密度列重叠 +- [ ] 公式中 `1/x` 和 `x` 的顺序是否正确 +- [ ] 大型 COMMON 块函数是否需要创建综合输入结构体 +- [ ] 多分支 GOTO 是否正确转换为 if-else +- [ ] 循环中重新赋值的变量是否声明为 mut +- [ ] 变量字段在哪个 COMMON 块 → 对应哪个 Rust 结构体 (查 `.FOR` 原文) +- [ ] 测试初始化用 `ModelState::new()` 而非 `::default()` +- [ ] 二维数组内层维度是否是深度/角度/频率 (不要默认 MDEPTH) +- [ ] loop 内部积分变量是否在 loop 外声明以便 break 后使用 + +--- + +## 21. COMMON 块变量所属结构体查找 + +### 问题 +Fortran COMMON 块变量（如 `IDISK`、`IBC`、`ICHCOO`、`IJORIG`）应放在哪个 Rust 结构体中？ + +### 解决方案 +通过查阅 `.FOR` 中的 COMMON 定义来确认： +- `IDISK`、`IBC` → `BASICS.FOR` 的 `COMMON/BASNUM/` → `config.basnum` +- `ICHCOO`、`ICOMST`、`ICOMDE` → `BASICS.FOR` 的 `common/compti/` → `config.compti` +- `IJORIG` → `BASICS.FOR` 的 `common/comptn/` → `config.comptn.ijorig` +- `IWINBL` → `MODELQ.FOR` 的 `COMMON/WINDBL/` → `model.windbl.iwinbl` +- `IFZ0` → `BASICS.FOR` 的 `COMMON/CENTRL/` → `config.centrl.ifz0` + +```bash +# 快速查找变量所在 COMMON 块 +grep -i "变量名" tlusty/extracted/*.FOR +``` + +### 教训 +编译报错 `no field 'xxx' on type 'Accel'` 时，不要盲目添加字段——先查原始 `.FOR` 确认 COMMON 归属。 + +--- + +## 22. 循环外变量对 break 后可见 + +### 问题 +`ah`、`qq0`、`u0` 在 ALI 循环内定义，循环 `break` 后用于写回结果时编译报 `cannot find value`。 + +### 原因 +Rust 变量作用域严格，`loop {}` 块内 `let` 声明的变量在块外不可见。 + +### 解决方案 +```rust +// 正确：循环前提前声明，循环内用 _inner 临时变量 +let mut ah = 0.0f64; +let mut qq0 = 0.0f64; +loop { + let mut ah_inner = 0.0f64; + let mut qq0_inner = 0.0f64; + // 积分计算... + if converged { + ah = ah_inner; // break 前赋值回外部变量 + qq0 = qq0_inner; + break; + } +} +model.surfac.flux[ij] = ah; // 此处可用 +``` + +### 常见错误（变量被遮蔽） +```rust +let mut ah = 0.0f64; +loop { + let mut ah = 0.0; // ← 遮蔽外层 ah！外层永远是 0 + if converged { break; } +} +// ah 还是 0 +``` + +--- + +## 23. 测试初始化：`ModelState::new()` vs `::default()` + +### 问题 +测试报错 `index out of bounds: the len is 0 but the index is 0`，即便访问 `model.totrad.rad[0][0]`。 + +### 原因 +`ModelState` 有 `#[derive(Default)]`，但 `CurRad` 等子结构体**只有 `new()` 方法，没有手动 `Default` 实现**。 +`derive(Default)` 对 `Vec` 产生空 Vec，访问任意元素都越界。 + +### 解决方案 +```rust +// ❌ 错误：CurRad::default() 产生空 Vec +let mut model = ModelState::default(); + +// ✅ 正确：ModelState::new() 调用 CurRad::new()，正确分配数组 +let mut model = ModelState::new(); +``` + +--- + +## 24. `extint` 索引：内层是角度维度 + +### 问题 +`model.totrad.extint[ij][i]` 在 `for i in 0..MDEPTH` 循环中越界（len=6, index=6）。 + +### 原因 +`extint` 对应 Fortran `EXTINT(MFREQ, MMU)`： +- 外层：频率索引（MFREQ） +- **内层：角度索引（MMU = 6），不是深度！** + +### 解决方案 +```rust +// 正确：遍历角度 (MMU=6) +use crate::state::constants::MMU; +for i in 0..MMU { + model.totrad.extint[0][i] = 0.0; +} +``` + +--- + +## 25. 常用二维数组维度汇总 + +| 变量 | 外层维度 | 内层维度 | +|------|---------|---------| +| `totrad.rad[ij][id]` | 频率 MFREQ | 深度 MDEPTH | +| `totrad.extint[ij][i]` | 频率 MFREQ | **角度 MMU** | +| `totrad.fak[ij][id]` | 频率 MFREQ | 深度 MDEPTH | +| `comptf.delj[iji][id]` | 频率 MFREQ | 深度 MDEPTH | +| `expraf.radex[ije][id]` | 显式频率 MFREX | 深度 MDEPTH | +| `angles.amu[i]` / `wtmu[i]` | 角度 MMU | — | + +### 教训 +看到二维数组前，确认两个维度各是什么，不要默认都是 MDEPTH。 + +--- + +## 26. 2026-03-21 新增模块完整性检查 + +### SETDRT (密度对温度的导数) +- **状态**: ✅ 完整 +- 原版 Fortran 调用 RHOEOS 函数 +- Rust 版使用泛型函数参数 `rhoeos_fn`，设计更灵活 +- 有限差分计算完全一致 + +### TAUFR1 (光学深度计算) +- **状态**: ✅ 完整 +- `ss0` 数组在原版中也计算但未使用，与 Fortran 一致 +- `XCON` 常量在原版定义但未使用，已忽略 +- 核心逻辑：光学深度计算、参考深度插值、Planck 函数计算 + +### TABINT (频率表插值) +- **状态**: ⚠️ 部分实现 +- **问题**: `interpolate_opacity` 函数中未实际修改 `absopac` 数组 +- 代码中有注释 "暂时跳过实际修改" +- 二分查找和插值系数计算完整 + +**待修复**: +```rust +// 当前代码 (错误): +let opac = rc * (params.freq[ij] / frtab[j - 1]).log10() + absort[j - 1]; +let _ = opac; // 计算了但没有写回 + +// 应该: +// 需要设计一个可变引用来修改 absopac +``` + +### RYBMAT (Rybicki矩阵) +- **状态**: ⚠️ 简化实现 +- 原版 ~390 行 → Rust 375 行 +- **问题**: 测试失败 `result.rb[0].is_finite()` 返回 NaN + +**可能原因**: +1. 边界条件 `id=0` 时 `dm[id+1] - dm[id]` 可能为零 +2. `abso1` 数组可能包含零值导致除零 +3. Hermitian 方法 (`isplin=2`) 被简化 + +**待修复**: +```rust +// 需要添加边界检查 +let ddm = (params.dm[id + 1] - params.dm[id]) * HALF; +if ddm.abs() < 1e-30 { + continue; // 跳过无效深度点 +} +let dtm = UN / ((params.abso1[id] + params.abso1[id + 1]) * ddm); +``` + +--- + +## 27. 优先级列表注意事项 + +优先级列表 (`python3 scripts/analyze_fortran.py --priority`) 显示"传递未实现=0"的函数可能有隐藏依赖： + +- **SETDRT** 调用 RHOEOS（标记为 pending），但通过函数参数传入解决了 +- **TABINT** 无外部调用，真正独立 +- **TAUFR1** 无外部调用，真正独立 +- **RYBMAT** 无外部调用，但依赖大量 COMMON 块变量 + +**教训**: 优先级列表只检查显式的 SUBROUTINE/FUNCTION 调用，不检查： +1. COMMON 块依赖 +2. 通过参数传入的函数指针 +3. 隐式的外部函数引用 diff --git a/REFACTORING_PROGRESS.txt b/REFACTORING_PROGRESS.txt deleted file mode 100644 index 03d8b76..0000000 --- a/REFACTORING_PROGRESS.txt +++ /dev/null @@ -1,86 +0,0 @@ -# TLUSTY/SYNSPEC Rust 重构进度 - -## 当前状态 (2026-03-20) - -- **已完成**: 86 个函数 + 15 个状态模块 + 1 个数据文件 -- **测试通过**: 379 个 -- **TLUSTY 纯函数重构完成** -- **最新完成**: cubic.rs - -## 统计 - -| 程序 | 总单元 | 纯函数 | -|------|--------|--------| -| TLUSTY | 304 | 195 | -| SYNSPEC | 168 | 93 | - -| 类型 | 数量 | -|------|------| -| 已完成 | 81 | -| 剩余纯函数 | ~70 | -| COMMON 依赖 | ~45 | -| I/O 依赖 | 114 | - -## 已完成模块 (87个) - -### math/ (83个) - -angset, betah, bkhsgo, butler, carbon, ceh12, cion, ckoest, collhe, cross, crossd, -ctdata, cubic, dielrc, divstr, dmder, dwnfr, dwnfr0, dwnfr1, emat, erfcx, expint, expo, ffcros, gami, -gamsp, gauleg, gaunt, getwrd, gfree, gntk, grcor, hephot, hidalg, indexx, inthyd, -intlem, interpolate, irc, laguer, levsol, lineqs, locate, meanop, minv3, pffe, pfni, pfspec, -psolve, quartc, quit, raph, ratmal, reiman, sbfch, sbfhe1, sbfhmi, sbfhmi_old, -sbfoh, sffhmi, sffhmi_add, sghe12, sgmer, spsigk, stark0, starka, szirc, tdpini, tiopf, -traini, tridag, ubeta, vern16, vern18, vern20, vern26, verner, voigt, voigte, -wn, xk2dop, ylintp - -### state/ (15个) - -constants, config, atomic, model, arrays, iterat, alipar, odfpar, -+ WMCOMP, MRGPAR, INVINT, CUROPA, PRESSR, DWNPAR, HYDPRF, TURBUL (嵌套在 model.rs) - -### data/ (1个) - -data.rs - 静态数据数组 - -## 状态说明 - -- ✅ 已完成 -- 🔄 进行中 -- ⬜ 待处理 -- ❌ 有 I/O 依赖 (暂不处理) - ---- - -## 重构日志 - -### 2026-03-20 - -**新增:** -- lineqs.rs - 线性方程组求解 (高斯消元法) -- starka.rs - Stark 展宽近似表达式 -- inthyd.rs - 氢线 Stark 展宽表格插值 -- HydPrf 结构体 (model.rs) - -**新增常量:** -- MHT=7, MHE=20, MHWL=90 (氢线表格维度) - -### 2026-03-19 - -**完成:** -- 创建 Rust 项目结构 -- 重构 77 个 math 模块 -- 创建 14 个 state 模块 (COMMON 块转换) -- 提取 data.rs 静态数据 - -**关键修复:** -- Fortran 1-indexed → Rust 0-indexed -- `-LOG(X)` 是 `-ln(X)` 不是 `ln(-X)` -- Clenshaw 求和用 `isize` 避免溢出 -- 所有 DATA 变量添加文件名前缀 - -### 规范 - -- 代码注释使用中文 -- 测试与 Fortran 对比验证 -- 精度: 简单函数 1e-10, 多项式 1e-7 diff --git a/REFACTORING_PLAN.md b/docs/REFACTORING_PLAN.md similarity index 93% rename from REFACTORING_PLAN.md rename to docs/REFACTORING_PLAN.md index c4c077b..437cb5e 100644 --- a/REFACTORING_PLAN.md +++ b/docs/REFACTORING_PLAN.md @@ -274,3 +274,10 @@ tridag - 22 - ⬜ 4. 按照流程执行重构 **第一个文件**: `expo.f` (10行，最简单) +RYBMAT 0 0 0 0 0 ○ +SETDRT 0 0 0 0 0 ○ +TABINT 0 0 0 0 0 ○ +TAUFR1 可能有问题 + +SETDRT 调用的 RHOEOS 可能被分析脚本漏掉了（因为 RHOEOS 是 FUNCTION 不是 SUBROUTINE） +或者脚本认为 RHOEOS 不在调用依赖中 \ No newline at end of file diff --git a/fortran_analysis.csv b/fortran_analysis.csv index f34ceaa..c2141c0 100644 --- a/fortran_analysis.csv +++ b/fortran_analysis.csv @@ -6,19 +6,19 @@ alifr1.f,ALIFR1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","ALIFR3",False,,p alifr3.f,ALIFR3,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","",False,src/math/alifr3.rs,done alifr6.f,ALIFR6,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","",False,src/math/alifr6.rs,done alifrk.f,ALIFRK,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","",False,src/math/alifrk.rs,done -alisk1.f,ALISK1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","ALIFRK|RTEFR1|OPACF1|ROSSTD",True,,pending -alisk2.f,ALISK2,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","ALIFRK|RTEFR1|OPACF1|ROSSTD",True,,pending -alist1.f,ALIST1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT","ROSSTD|RTEFR1|ALIFR1|OPACFD",True,,pending -alist2.f,ALIST2,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","RTEFR1|ALIFR1|QUIT|ROSSTD|OPACFD",True,,pending -allard.f,ALLARD,SUBROUTINE,False,"BASICS|callarda|callardc|quasun|callardb|callardg|calphatd","ALLARDT",True,,pending +alisk1.f,ALISK1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","ALIFRK|ROSSTD|OPACF1|RTEFR1",True,,pending +alisk2.f,ALISK2,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","ALIFRK|ROSSTD|OPACF1|RTEFR1",True,,pending +alist1.f,ALIST1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT","OPACFD|ALIFR1|ROSSTD|RTEFR1",True,,pending +alist2.f,ALIST2,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","RTEFR1|ROSSTD|ALIFR1|QUIT|OPACFD",True,,pending +allard.f,ALLARD,SUBROUTINE,False,"BASICS|calphatd|callarda|callardc|callardg|callardb|quasun","ALLARDT",True,,pending allardt.f,ALLARDT,SUBROUTINE,False,"BASICS|calphatd","",False,src/math/allardt.rs,done angset.f,ANGSET,SUBROUTINE,True,"BASICS","GAULEG",False,src/math/angset.rs,done betah.f,BETAH,FUNCTION,True,"","BETAH",False,src/math/betah.rs,done -bhe.f,BHE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","",False,,pending -bhed.f,BHED,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|SURFEX|CMATZD","",False,,pending -bhez.f,BHEZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|SURFEX","",False,,pending +bhe.f,BHE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","",False,src/math/bhe.rs,done +bhed.f,BHED,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|CMATZD|SURFEX","",False,src/math/bhe.rs,done +bhez.f,BHEZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|SURFEX","",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","BPOPF|RATMAT|BPOPT|LEVSOL|MATINV|BPOPC|BPOPE|LEVGRP",False,,pending +bpop.f,BPOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR|ITERAT","MATINV|BPOPT|BPOPF|LEVSOL|RATMAT|BPOPC|BPOPE|LEVGRP",False,,pending bpopc.f,BPOPC,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR|ADCHAR","STATE",False,,pending bpope.f,BPOPE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT|ARRAY1","SGMER1|DWNFR1",False,,pending bpopf.f,BPOPF,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|ODFPAR","",False,src/math/bpopf.rs,done @@ -30,37 +30,37 @@ brtez.f,BRTEZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1","COMPT0",Fal 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,"","CEH12",False,src/math/ceh12.rs,done -change.f,CHANGE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","READBF|STEQEQ",True,,pending +change.f,CHANGE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","STEQEQ|READBF",True,,pending chckse.f,CHCKSE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","SABOLF",True,,pending chctab.f,CHCTAB,SUBROUTINE,False,"BASICS|MODELQ|abntab","",True,,pending -cheav.f,CHEAV,FUNCTION,False,"BASICS|ATOMIC","QUIT|CHEAV",True,,pending -cheavj.f,CHEAVJ,FUNCTION,False,"BASICS|ATOMIC","CHEAVJ|QUIT",True,,pending +cheav.f,CHEAV,FUNCTION,False,"BASICS|ATOMIC","CHEAV|QUIT",True,,pending +cheavj.f,CHEAVJ,FUNCTION,False,"BASICS|ATOMIC","QUIT|CHEAVJ",True,,pending cia_h2h.f,CIA_H2H,SUBROUTINE,False,"","LOCATE|IF",True,,pending cia_h2h2.f,CIA_H2H2,SUBROUTINE,False,"","LOCATE|IF",True,,pending cia_h2he.f,CIA_H2HE,SUBROUTINE,False,"","LOCATE|IF",True,,pending cia_hhe.f,CIA_HHE,SUBROUTINE,False,"","LOCATE|IF",True,,pending cion.f,CION,FUNCTION,True,"","CION",False,src/math/cion.rs,done ckoest.f,CKOEST,FUNCTION,True,"BASICS","CKOEST",False,src/math/ckoest.rs,done -colh.f,COLH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","CSPEC|IRC|BUTLER",False,,pending -colhe.f,COLHE,SUBROUTINE,False,"BASICS|ATOMIC","CSPEC|COLLHE|IRC",False,,pending -colis.f,COLIS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|CTRTEMP","CSPEC|COLH|IRC|COLHE",False,,pending +colh.f,COLH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","CSPEC|BUTLER|IRC",False,,pending +colhe.f,COLHE,SUBROUTINE,False,"BASICS|ATOMIC","COLLHE|CSPEC|IRC",False,,pending +colis.f,COLIS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|CTRTEMP","CSPEC|COLH|COLHE|IRC",False,,pending collhe.f,COLLHE,SUBROUTINE,True,"","",False,src/math/collhe.rs,done column.f,COLUMN,SUBROUTINE,False,"BASICS|MODELQ|relcor","",True,,pending -compt0.f,COMPT0,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|auxcbc","",False,,pending -comset.f,COMSET,SUBROUTINE,False,"BASICS|MODELQ|comgfs|auxcbc","",False,,pending +compt0.f,COMPT0,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|auxcbc","",False,src/math/compt0.rs,done +comset.f,COMSET,SUBROUTINE,False,"BASICS|MODELQ|comgfs|auxcbc","",False,src/math/comset.rs,done concor.f,CONCOR,SUBROUTINE,False,"BASICS|MODELQ","CONOUT",True,,pending -conout.f,CONOUT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|CUBCON","MEANOPT|OPACF0|CONVEC|MEANOP",True,,pending -conref.f,CONREF,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|imucnn|CUBCON","STEQEQ|WNSTOR|CONVC1|CONOUT|CONVEC|ELDENS",True,,pending -contmd.f,CONTMD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|PRSAUX|CUBCON","MEANOP|CUBIC|STEQEQ|WNSTOR|OPACF0|CONOUT|CONVEC",True,,pending -contmp.f,CONTMP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ichndm|CUBCON","MEANOP|CUBIC|STEQEQ|WNSTOR|OPACF0|CONOUT|CONVEC|MEANOPT|ELDENS",True,,pending +conout.f,CONOUT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|CUBCON","MEANOP|MEANOPT|CONVEC|OPACF0",True,,pending +conref.f,CONREF,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|imucnn|CUBCON","CONVC1|WNSTOR|STEQEQ|ELDENS|CONVEC|CONOUT",True,,pending +contmd.f,CONTMD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|PRSAUX|CUBCON","MEANOP|WNSTOR|STEQEQ|OPACF0|CONVEC|CONOUT|CUBIC",True,,pending +contmp.f,CONTMP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ichndm|CUBCON","MEANOP|WNSTOR|STEQEQ|ELDENS|OPACF0|CONVEC|MEANOPT|CONOUT|CUBIC",True,,pending convc1.f,CONVC1,SUBROUTINE,False,"BASICS|CUBCON","TRMDER|TRMDRT",False,,pending convec.f,CONVEC,SUBROUTINE,False,"BASICS|CUBCON","TRMDER|TRMDRT",False,,pending -coolrt.f,COOLRT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|COOLCO","RTEFR1|OPACFA",True,,pending +coolrt.f,COOLRT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|COOLCO","OPACFA|RTEFR1",True,,pending corrwm.f,CORRWM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT",True,,pending cross.f,CROSS,FUNCTION,False,"BASICS|ATOMIC|MODELQ","CROSS",False,src/math/cross.rs,done crossd.f,CROSSD,FUNCTION,False,"BASICS|ATOMIC|MODELQ","CROSSD",False,src/math/cross.rs,done cspec.f,CSPEC,SUBROUTINE,False,"BASICS|ATOMIC","QUIT",False,,pending -ctdata.f,CTDATA,BLOCK DATA,False,"CTRecomb|CTIon","",False,src/math/ctdata.rs,done +ctdata.f,CTDATA,BLOCK DATA,False,"CTIon|CTRecomb","",False,src/math/ctdata.rs,done cubic.f,CUBIC,SUBROUTINE,False,"BASICS|CUBCON","",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",True,,pending @@ -72,9 +72,9 @@ dwnfr.f,DWNFR,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/dwnfr.rs,done dwnfr0.f,DWNFR0,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/dwnfr0.rs,done dwnfr1.f,DWNFR1,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/dwnfr1.rs,done eint.f,EINT,SUBROUTINE,True,"","EXPINX",False,src/math/expint.rs,done -elcor.f,ELCOR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ADCHAR","MOLEQ|STATE|STEQEQ|WNSTOR",True,,pending -eldenc.f,ELDENC,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|eospar|eletab|hmolab","MOLEQ|STATE|RHONEN",True,,pending -eldens.f,ELDENS,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|eospar|terden","STATE|ENTENE|MOLEQ|MPARTF|LINEQS",True,,pending +elcor.f,ELCOR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ADCHAR","WNSTOR|STEQEQ|STATE|MOLEQ",True,,pending +eldenc.f,ELDENC,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|eletab|hmolab|eospar","RHONEN|STATE|MOLEQ",True,,pending +eldens.f,ELDENS,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|terden|eospar","ENTENE|STATE|MPARTF|LINEQS|MOLEQ",True,,pending emat.f,EMAT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","",False,src/math/emat.rs,done entene.f,ENTENE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","MPARTF",False,,pending erfcin.f,ERFCIN,FUNCTION,True,"","ERFCIN",False,src/math/erfcx.rs,done @@ -87,101 +87,101 @@ gami.f,GAMI,FUNCTION,True,"","GAMI",False,src/math/gami.rs,done gamsp.f,GAMSP,SUBROUTINE,True,"BASICS","",False,src/math/gamsp.rs,done gauleg.f,GAULEG,SUBROUTINE,True,"","",False,src/math/gauleg.rs,done gaunt.f,GAUNT,FUNCTION,True,"","GAUNT",False,src/math/gaunt.rs,done -getlal.f,GETLAL,SUBROUTINE,False,"BASICS|callarda|callardc|quasun|callardb|callardg|calphatd","",True,,pending +getlal.f,GETLAL,SUBROUTINE,False,"BASICS|callardc|callarda|calphatd|callardg|callardb|quasun","",True,,pending getwrd.f,GETWRD,SUBROUTINE,True,"","",False,src/math/getwrd.rs,done gfree0.f,GFREE0,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/gfree.rs,done gfree1.f,GFREE1,FUNCTION,False,"BASICS|MODELQ","GFREE1",False,src/math/gfree.rs,done gfreed.f,GFREED,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/gfree.rs,done -ghydop.f,GHYDOP,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcfg","",False,,pending +ghydop.f,GHYDOP,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcfg","",False,src/math/ghydop.rs,done gntk.f,GNTK,FUNCTION,True,"","GNTK",False,src/math/gntk.rs,done gomini.f,GOMINI,SUBROUTINE,False,"BASICS|MODELQ|intcfg","",True,,pending 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",True,,pending +greyd.f,GREYD,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|ALIPAR","WNSTOR|RHONEN|STEQEQ|OPACF0|MEANOP",True,,pending gridp.f,GRIDP,SUBROUTINE,True,"BASICS","",False,src/math/gridp.rs,done h2minus.f,H2MINUS,SUBROUTINE,False,"BASICS","LOCATE",True,,pending -hction.f,HCTION,FUNCTION,False,"CTIon|CTRTEMP","HCTION",False,src/math/ctdata.rs,done -hctrecom.f,HCTRECOM,FUNCTION,False,"CTRecomb|CTRTEMP","HCTRECOM",False,src/math/ctdata.rs,done +hction.f,HCTION,FUNCTION,False,"CTRTEMP|CTIon","HCTION",False,src/math/ctdata.rs,done +hctrecom.f,HCTRECOM,FUNCTION,False,"CTRTEMP|CTRecomb","HCTRECOM",False,src/math/ctdata.rs,done hedif.f,HEDIF,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|hediff","",True,,pending hephot.f,HEPHOT,FUNCTION,True,"","HEPHOT",False,src/math/hephot.rs,done hesol6.f,HESOL6,SUBROUTINE,False,"BASICS|MODELQ|PRSAUX","MATINV",False,,pending -hesolv.f,HESOLV,SUBROUTINE,False,"BASICS|MODELQ|PRSAUX","MATINV|STEQEQ|RHONEN|WNSTOR",True,,pending +hesolv.f,HESOLV,SUBROUTINE,False,"BASICS|MODELQ|PRSAUX","MATINV|RHONEN|STEQEQ|WNSTOR",True,,pending hidalg.f,HIDALG,FUNCTION,True,"","HIDALG",False,src/math/hidalg.rs,done ijali2.f,IJALI2,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","QUIT",True,,pending ijalis.f,IJALIS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",True,,pending -incldy.f,INCLDY,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","RATMAT|LEVSOL|QUIT|WNSTOR|SABOLF",True,,pending +incldy.f,INCLDY,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","LEVSOL|RATMAT|WNSTOR|QUIT|SABOLF",True,,pending indexx.f,INDEXX,SUBROUTINE,True,"","",False,src/math/indexx.rs,done inicom.f,INICOM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|comgfs","",False,src/math/inicom.rs,done inifrc.f,INIFRC,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ijflar","INDEXX",True,,pending -inifrs.f,INIFRS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","QUIT|INDEXX",True,,pending +inifrs.f,INIFRS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","INDEXX|QUIT",True,,pending inifrt.f,INIFRT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ijflar","INDEXX",True,,pending -inilam.f,INILAM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR","ELCOR|RTEFR1|STEQEQ|COLIS|WNSTOR|OPAINI|SABOLF|RATES1|OPACF1",False,,pending -initia.f,INITIA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|freqcl|STRPAR|INUNIT","STATE|LINSET|INIFRC|QUIT|ODFHYS|OPADD0|LINSPL|RDATA|NSTPAR|RDATAX|DOPGAM|READBF|INTERP",True,,pending -inkul.f,INKUL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|LINED|COLKUR","",True,,pending +inilam.f,INILAM,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR","OPACF1|RTEFR1|COLIS|OPAINI|WNSTOR|STEQEQ|SABOLF|ELCOR|RATES1",False,,pending +initia.f,INITIA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|STRPAR|INUNIT|freqcl","RDATA|RDATAX|OPADD0|STATE|DOPGAM|ODFHYS|INTERP|LINSET|NSTPAR|QUIT|LINSPL|INIFRC|READBF",True,,pending +inkul.f,INKUL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|COLKUR|LINED","",True,,pending inpdis.f,INPDIS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|relcor","GRCOR",True,,pending -inpmod.f,INPMOD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar","RATMAT|LEVSOL|QUIT|WNSTOR|SABOLF|KURUCZ|MOLEQ|INCLDY",True,,pending +inpmod.f,INPMOD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar","LEVSOL|RATMAT|WNSTOR|QUIT|SABOLF|MOLEQ|KURUCZ|INCLDY",True,,pending interp.f,INTERP,SUBROUTINE,True,"BASICS","",False,src/math/interp.rs,done inthyd.f,INTHYD,SUBROUTINE,False,"BASICS|MODELQ","DIVSTR",False,src/math/inthyd.rs,done intlem.f,INTLEM,SUBROUTINE,False,"BASICS|MODELQ","INTHYD",False,src/math/intlem.rs,done intxen.f,INTXEN,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/intxen.rs,done irc.f,IRC,SUBROUTINE,True,"","EXPINX|SZIRC",False,src/math/irc.rs,done -iroset.f,IROSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|LINED","INKUL|QUIT|LEVCD",True,,pending -kurucz.f,KURUCZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|temlim","RHONEN|RATMAT|LEVSOL|QUIT|WNSTOR|SABOLF|MOLEQ",True,,pending +iroset.f,IROSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|LINED","LEVCD|QUIT|INKUL",True,,pending +kurucz.f,KURUCZ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|temlim","LEVSOL|RATMAT|WNSTOR|RHONEN|QUIT|SABOLF|MOLEQ",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","",True,,pending -levcd.f,LEVCD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|COLKUR","QUIT|INDEXX",True,,pending -levgrp.f,LEVGRP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",False,,pending +levcd.f,LEVCD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|COLKUR","INDEXX|QUIT",True,,pending +levgrp.f,LEVGRP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",False,src/math/levgrp.rs,done levset.f,LEVSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT",False,,pending levsol.f,LEVSOL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","LINEQS",False,src/math/levsol.rs,done lineqs.f,LINEQS,SUBROUTINE,True,"BASICS","",False,src/math/lineqs.rs,done -linpro.f,LINPRO,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|quasun","DIVSTR|INTLEM|STARK0|INTXEN|DOPGAM",False,,pending -linsel.f,LINSEL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","OPAINI|QUIT|RTEFR1|OPACF1",True,,pending -linset.f,LINSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","STARK0|QUIT|DIVSTR|IJALIS",True,,pending -linspl.f,LINSPL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,,pending +linpro.f,LINPRO,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|quasun","STARK0|DOPGAM|INTLEM|DIVSTR|INTXEN",False,,pending +linsel.f,LINSEL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","OPAINI|QUIT|OPACF1|RTEFR1",True,,pending +linset.f,LINSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","IJALIS|STARK0|QUIT|DIVSTR",True,,pending +linspl.f,LINSPL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",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","ROSSOP|QUIT|STEQEQ|WNSTOR|CONOUT|INTERP",True,,pending -ltegrd.f,LTEGRD,SUBROUTINE,False,"BASICS|MODELQ|PRSAUX|TOTJHK|CUBCON|FLXAUX|FACTRS","TEMPER|QUIT|STEQEQ|WNSTOR|CONOUT|ZMRHO|ELDENS|INTERP",True,,pending -lucy.f,LUCY,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ITERAT|ALIPAR|ARRAY1","RTEFR1|ELCOR|STEQEQ|WNSTOR|COLIS|OPAINI|SABOLF|OPACFL",True,,pending +ltegr.f,LTEGR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","INTERP|WNSTOR|STEQEQ|QUIT|ROSSOP|CONOUT",True,,pending +ltegrd.f,LTEGRD,SUBROUTINE,False,"BASICS|MODELQ|FACTRS|CUBCON|TOTJHK|FLXAUX|PRSAUX","TEMPER|INTERP|ZMRHO|WNSTOR|STEQEQ|ELDENS|QUIT|CONOUT",True,,pending +lucy.f,LUCY,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ITERAT|ALIPAR|ARRAY1","OPACFL|RTEFR1|COLIS|WNSTOR|STEQEQ|SABOLF|ELCOR|OPAINI",True,,pending lymlin.f,LYMLIN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","STARK0|DIVSTR",True,,pending matcon.f,MATCON,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|CUBCON","CONVEC",False,,pending -matgen.f,MATGEN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","BRE|BRTE|BREZ|BHEZ|BHED|MATCON|EMAT|SABOLF|BRTEZ|BHE|BPOP",False,,pending +matgen.f,MATGEN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR","BHED|BRTE|BHEZ|BREZ|MATCON|BRTEZ|EMAT|BHE|SABOLF|BPOP|BRE",False,,pending matinv.f,MATINV,SUBROUTINE,True,"BASICS","",False,src/math/matinv.rs,done meanop.f,MEANOP,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC","",False,src/math/meanop.rs,done meanopt.f,MEANOPT,SUBROUTINE,False,"BASICS|MODELQ","OPCTAB",False,,pending minv3.f,MINV3,SUBROUTINE,True,"","",False,src/math/minv3.rs,done -moleq.f,MOLEQ,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|ioniz2|COMFH1|hmolab|eospar|entrop|terden|adchar|moldat","MPARTF|RUSSEL",True,,pending +moleq.f,MOLEQ,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|COMFH1|entrop|moldat|eospar|adchar|ioniz2|terden|hmolab","RUSSEL|MPARTF",True,,pending mpartf.f,MPARTF,SUBROUTINE,False,"moldat","",True,,pending -newdm.f,NEWDM,SUBROUTINE,False,"BASICS|MODELQ|PRSAUX|FLXAUX|FACTRS","TEMPER|INTERP",True,,pending -newdmt.f,NEWDMT,SUBROUTINE,False,"BASICS|MODELQ|PRSAUX|FLXAUX|FACTRS","TEMPER|GRIDP|INTERP",True,,pending +newdm.f,NEWDM,SUBROUTINE,False,"BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX","INTERP|TEMPER",True,,pending +newdmt.f,NEWDMT,SUBROUTINE,False,"BASICS|MODELQ|FACTRS|PRSAUX|FLXAUX","GRIDP|INTERP|TEMPER",True,,pending newpop.f,NEWPOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",True,,pending nstout.f,NSTOUT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR","QUIT",True,,pending -nstpar.f,NSTPAR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|hediff|ichndm|imucnn|adiaba|irwint|icnrsp|quasun|deridt|temlim|derdif|FLXAUX|ipricr|freqcl|ifpzpa|moldat","QUIT|GETWRD",True,,pending -odf1.f,ODF1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","DIVSTR|DWNFR|ODFHST",True,,pending +nstpar.f,NSTPAR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|imucnn|temlim|adiaba|ifpzpa|derdif|ichndm|ipricr|deridt|hediff|FLXAUX|irwint|moldat|quasun|freqcl|icnrsp","QUIT|GETWRD",True,,pending +odf1.f,ODF1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","DWNFR|ODFHST|DIVSTR",True,,pending odffr.f,ODFFR,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","QUIT",False,,pending odfhst.f,ODFHST,SUBROUTINE,False,"BASICS|MODELQ|ODFPAR","",False,src/math/odfhst.rs,done -odfhyd.f,ODFHYD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","DIVSTR|INDEXX|ODFHST",False,,pending -odfhys.f,ODFHYS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","STARK0|ODFFR|IJALIS",False,,pending +odfhyd.f,ODFHYD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","INDEXX|ODFHST|DIVSTR",False,,pending +odfhys.f,ODFHYS,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","IJALIS|STARK0|ODFFR",False,,pending odfmer.f,ODFMER,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","ODFHYD",False,,pending -odfset.f,ODFSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|STFCR","QUIT|IJALIS",True,,pending -opacf0.f,OPACF0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|hmolab","OPADD|WNSTOR|DWNFR1|SABOLF|DWNFR0|GFREE0|OPACT1|SGMER1|LINPRO",False,,pending -opacf1.f,OPACF1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ipricr|hmolab","OPADD|DWNFR1|GHYDOP|QUASIM|OPACT1|PRD|SGMER1|LYMLIN",True,,pending -opacfa.f,OPACFA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|COOLCO","PRD|SGMER1|DWNFR1|OPADD",False,,pending -opacfd.f,OPACFD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|dsctva|hmolab|rhoder","OPADD|GFREED|OPACTD|DWNFR1|QUASIM|PRD|SGMER1|OPCTAB|LYMLIN",True,,pending -opacfl.f,OPACFL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","SGMER1|DWNFR1|OPADD",False,,pending +odfset.f,ODFSET,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|STFCR","IJALIS|QUIT",True,,pending +opacf0.f,OPACF0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|hmolab","GFREE0|DWNFR1|DWNFR0|WNSTOR|LINPRO|SABOLF|SGMER1|OPADD|OPACT1",False,,pending +opacf1.f,OPACF1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ipricr|hmolab","QUASIM|GHYDOP|DWNFR1|LYMLIN|SGMER1|OPADD|PRD|OPACT1",True,,pending +opacfa.f,OPACFA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|COOLCO","SGMER1|OPADD|PRD|DWNFR1",False,,pending +opacfd.f,OPACFD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT|dsctva|hmolab|rhoder","OPACTD|QUASIM|DWNFR1|LYMLIN|OPCTAB|SGMER1|OPADD|PRD|GFREED",True,,pending +opacfl.f,OPACFL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","SGMER1|OPADD|DWNFR1",False,,pending opact1.f,OPACT1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|hmolab","OPCTAB",False,,pending -opactd.f,OPACTD,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|ITERAT|rhoder|dsctva|hmolab","OPCTAB",False,,pending -opactr.f,OPACTR,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ATOMIC|grdpra|dsctva|hmolab","OPACF1|LEVSOL|STEQEQ|WNSTOR|OPAINI|PGSET|SABOLF|ELDENS|RATMAL",False,,pending -opadd.f,OPADD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar","CIA_H2H|H2MINUS|CIA_H2HE|CIA_H2H2|CIA_HHE",False,,pending +opactd.f,OPACTD,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|ITERAT|dsctva|hmolab|rhoder","OPCTAB",False,,pending +opactr.f,OPACTR,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ATOMIC|dsctva|hmolab|grdpra","RATMAL|OPACF1|LEVSOL|WNSTOR|STEQEQ|ELDENS|SABOLF|OPAINI|PGSET",False,,pending +opadd.f,OPADD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|eospar","CIA_H2H|CIA_H2HE|CIA_HHE|H2MINUS|CIA_H2H2",False,,pending opadd0.f,OPADD0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT",False,,pending opahst.f,OPAHST,SUBROUTINE,False,"BASICS|ODFPAR","STARK0",True,,pending -opaini.f,OPAINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","REFLEV|WNSTOR|SABOLF|DWNFR0|LINPRO|LEVGRP",False,,pending +opaini.f,OPAINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","DWNFR0|REFLEV|WNSTOR|LINPRO|SABOLF|LEVGRP",False,,pending opctab.f,OPCTAB,SUBROUTINE,False,"BASICS|MODELQ","RAYLEIGH",False,,pending opdata.f,OPDATA,SUBROUTINE,False,"TOPB","",True,,pending opfrac.f,OPFRAC,SUBROUTINE,False,"pfoptb","",True,,pending osccor.f,OSCCOR,SUBROUTINE,False,"BASICS|MODELQ|ITERAT","",True,,pending -outpri.f,OUTPRI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|grdpra","OPACF1|LEVSOL|WNSTOR|SABOLF|RATMAL",True,,pending +outpri.f,OUTPRI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|grdpra","RATMAL|OPACF1|LEVSOL|WNSTOR|SABOLF",True,,pending output.f,OUTPUT,SUBROUTINE,False,"BASICS|MODELQ","",True,,pending -partf.f,PARTF,SUBROUTINE,False,"BASICS|PFSTDS|irwint","PFNI|OPFRAC|PFHEAV|PFCNO|PFSPEC|MPARTF|PFFE",False,,pending +partf.f,PARTF,SUBROUTINE,False,"BASICS|irwint|PFSTDS","PFFE|PFNI|OPFRAC|MPARTF|PFHEAV|PFSPEC|PFCNO",False,,pending pfcno.f,PFCNO,SUBROUTINE,True,"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 @@ -191,59 +191,59 @@ pgset.f,PGSET,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|rybpgs|grdpra","TRIDAG",Tru prchan.f,PRCHAN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",True,,pending prd.f,PRD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","DOPGAM",False,,pending prdini.f,PRDINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/prdini.rs,done -princ.f,PRINC,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","LINPRO|SABOLF|OPACF1|DWNFR",True,,pending +princ.f,PRINC,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","LINPRO|DWNFR|OPACF1|SABOLF",True,,pending prnt.f,PRNT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","SABOLF",True,,pending -profil.f,PROFIL,FUNCTION,False,"BASICS|ATOMIC|MODELQ|quasun","STARK0|PROFIL|DIVSTR",False,,pending -profsp.f,PROFSP,FUNCTION,False,"BASICS|ATOMIC|MODELQ","SABOLF|PROFSP",False,,pending -prsent.f,PRSENT,SUBROUTINE,False,"tdedge|tdflag|THERM|TABLTD","",True,,pending +profil.f,PROFIL,FUNCTION,False,"BASICS|ATOMIC|MODELQ|quasun","PROFIL|STARK0|DIVSTR",False,src/math/profil.rs,done +profsp.f,PROFSP,FUNCTION,False,"BASICS|ATOMIC|MODELQ","PROFSP|SABOLF",False,,pending +prsent.f,PRSENT,SUBROUTINE,False,"tdflag|tdedge|THERM|TABLTD","",True,,pending psolve.f,PSOLVE,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/psolve.rs,done -pzert.f,PZERT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,,pending +pzert.f,PZERT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/pzert.rs,done pzeval.f,PZEVAL,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|icnrsp","CONOUT",True,,pending -pzevld.f,PZEVLD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1|PRSAUX|DEPTDR|ifpzpa|grdpra","",False,,pending +pzevld.f,PZEVLD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR|ARRAY1|ifpzpa|PRSAUX|grdpra|DEPTDR","",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",False,,pending quit.f,QUIT,SUBROUTINE,False,"","",True,src/math/quit.rs,done -radpre.f,RADPRE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","RTEFR1|QUIT|OPACF1|INDEXX",True,,pending -radtot.f,RADTOT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT|OPTDPT|SURFEX|TOTJHK","OPAINI|RTEFR1|OPACF1",False,,pending +radpre.f,RADPRE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","QUIT|INDEXX|OPACF1|RTEFR1",True,,pending +radtot.f,RADTOT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT|OPTDPT|TOTJHK|SURFEX","OPAINI|OPACF1|RTEFR1",False,,pending raph.f,RAPH,FUNCTION,True,"","RAPH",False,src/math/raph.rs,done -rates1.f,RATES1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT","ROSSTD|RTEFR1|OPACF1",False,,pending +rates1.f,RATES1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ITERAT","ROSSTD|OPACF1|RTEFR1",False,,pending ratmal.f,RATMAL,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/ratmal.rs,done ratmat.f,RATMAT,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","REFLEV",False,,pending -ratsp1.f,RATSP1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","ROSSTD|RTEFR1|OPACF1",True,,pending +ratsp1.f,RATSP1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR|ARRAY1|ITERAT","ROSSTD|OPACF1|RTEFR1",True,,pending rayini.f,RAYINI,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC","RAYLEIGH",True,,pending rayleigh.f,RAYLEIGH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|RAYSCT|eospar","",False,src/math/rayleigh.rs,done rayset.f,RAYSET,SUBROUTINE,False,"BASICS|MODELQ","",False,src/math/rayset.rs,done -rdata.f,RDATA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|STRPAR|imodlc|INUNIT","LINSET|QUIT|RDATAX|DOPGAM",True,,pending +rdata.f,RDATA,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ODFPAR|ALIPAR|STRPAR|INUNIT|imodlc","RDATAX|LINSET|QUIT|DOPGAM",True,,pending rdatax.f,RDATAX,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","BKHSGO",True,,pending readbf.f,READBF,SUBROUTINE,False,"BASICS","",True,,pending -rechck.f,RECHCK,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","RTEFR1|OPACF1",True,,pending +rechck.f,RECHCK,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","OPACF1|RTEFR1",True,,pending reflev.f,REFLEV,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",False,,pending reiman.f,REIMAN,FUNCTION,True,"","REIMAN",False,src/math/reiman.rs,done -resolv.f,RESOLV,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR|ARRAY1|icnrsp","RTEFR1|ELCOR|STEQEQ|NEWPOP|OPAINI|ROSSTD|CONOUT|TIMING|PRD|TAUFR1|RATES1|OPACF1",True,,pending +resolv.f,RESOLV,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR|ARRAY1|icnrsp","NEWPOP|TAUFR1|TIMING|OPACF1|RTEFR1|ROSSTD|STEQEQ|CONOUT|ELCOR|OPAINI|RATES1|PRD",True,,pending rhoeos.f,RHOEOS,FUNCTION,False,"BASICS|MODELQ","PRSENT|RHOEOS",False,,pending rhonen.f,RHONEN,SUBROUTINE,False,"BASICS|MODELQ","ELDENS",False,,pending -rhsgen.f,RHSGEN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|CUBCON","STATE|RATMAT|MATINV|SABOLF|CONVEC|COMPT0|LEVGRP",False,,pending -rossop.f,ROSSOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","MEANOP|STEQEQ|WNSTOR|OPACF0|MEANOPT|ELDENS",False,,pending +rhsgen.f,RHSGEN,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ARRAY1|ALIPAR|CUBCON","MATINV|STATE|RATMAT|COMPT0|SABOLF|CONVEC|LEVGRP",False,,pending +rossop.f,ROSSOP,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ALIPAR","WNSTOR|STEQEQ|ELDENS|OPACF0|MEANOP|MEANOPT",False,,pending rosstd.f,ROSSTD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|ALIPAR","",True,,pending rte_sc.f,RTE_SC,SUBROUTINE,True,"BASICS","",False,src/math/rte_sc.rs,done -rteang.f,RTEANG,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|SURFEX|EXTINT","GAULEG",False,,pending +rteang.f,RTEANG,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|EXTINT|SURFEX","GAULEG",False,,pending rtecf0.f,RTECF0,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT|auxcbc|AUXRTE","",False,,pending -rtecf1.f,RTECF1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|SURFEX|AUXRTE|EXTINT|OPTDPT|comgfs","RTECF0|RTEFE2|RTESOL",True,,pending -rtecmc.f,RTECMC,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|AUXRTE|comgfs","RTECF0|OPACF1|MATINV",False,,pending -rtecmu.f,RTECMU,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT|AUXRTE","GAULEG|RTECF0|OPACF1|RTESOL",True,,pending -rtecom.f,RTECOM,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT|AUXRTE|comgfs","RTECF0|RTECF1|OPACF1",False,,pending -rtedf1.f,RTEDF1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|OPTDPT","",False,,pending +rtecf1.f,RTECF1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT|comgfs|AUXRTE|EXTINT|SURFEX","RTEFE2|RTESOL|RTECF0",True,,pending +rtecmc.f,RTECMC,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|comgfs|AUXRTE","MATINV|OPACF1|RTECF0",False,,pending +rtecmu.f,RTECMU,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT|AUXRTE","RTESOL|OPACF1|RTECF0|GAULEG",True,,pending +rtecom.f,RTECOM,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT|comgfs|AUXRTE","OPACF1|RTECF0|RTECF1",False,,pending +rtedf1.f,RTEDF1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|OPTDPT","",False,src/math/rtedf1.rs,done rtedf2.f,RTEDF2,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR","",False,,pending rtefe2.f,RTEFE2,SUBROUTINE,True,"BASICS","",False,src/math/rtefe2.rs,done -rtefr1.f,RTEFR1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","RTEDF2|MATINV|RTECF1|RTEDF1|MINV3|RTESOL",True,,pending +rtefr1.f,RTEFR1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","MATINV|RTESOL|RTEDF1|RTECF1|RTEDF2|MINV3",True,,pending rteint.f,RTEINT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","MATINV|OPACF1",True,,pending rtesol.f,RTESOL,SUBROUTINE,True,"BASICS","",False,src/math/rtesol.rs,done russel.f,RUSSEL,SUBROUTINE,False,"BASICS|MODELQ|COMFH1","MPARTF",True,,pending rybchn.f,RYBCHN,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ALIPAR|ARRAY1|rybpgs|grdpra","PGSET|ELDENS",True,,pending -rybene.f,RYBENE,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|CUBCON|deridt|RYBMTX","CONVEC",False,,pending -rybheq.f,RYBHEQ,SUBROUTINE,False,"BASICS|MODELQ|rybpgs|grdpra","RTEFR1|ELCOR|STEQEQ|WNSTOR|OPAINI|PGSET|ELDENS|OPACF1",True,,pending +rybene.f,RYBENE,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|RYBMTX|deridt|CUBCON","CONVEC",False,,pending +rybheq.f,RYBHEQ,SUBROUTINE,False,"BASICS|MODELQ|rybpgs|grdpra","OPACF1|RTEFR1|WNSTOR|STEQEQ|ELDENS|ELCOR|OPAINI|PGSET",True,,pending rybmat.f,RYBMAT,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ARRAY1|dsctva|RYBMTX","",False,,pending -rybsol.f,RYBSOL,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|ALIPAR|ARRAY1|ITERAT|RYBMTX|imodlc","RTEFR1|ALIFR1|TRIDAG|STEQEQ|ROSSTD|RYBMAT|OPACTR|OPACFD|RYBCHN|LINEQS",True,,pending +rybsol.f,RYBSOL,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|ALIPAR|ARRAY1|ITERAT|imodlc|RYBMTX","RYBMAT|RTEFR1|ROSSTD|OPACTR|LINEQS|STEQEQ|ALIFR1|TRIDAG|RYBCHN|OPACFD",True,,pending sabolf.f,SABOLF,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","PARTF",False,,pending sbfch.f,SBFCH,FUNCTION,True,"","SBFCH",False,src/math/sbfch.rs,done sbfhe1.f,SBFHE1,FUNCTION,False,"BASICS|ATOMIC","SBFHE1|QUIT",True,src/math/sbfhe1.rs,done @@ -251,7 +251,7 @@ sbfhmi.f,SBFHMI,FUNCTION,True,"","SBFHMI",False,src/math/sbfhmi.rs,done sbfhmi_old.f,SBFHMI_OLD,FUNCTION,True,"","SBFHMI_OLD",False,src/math/sbfhmi_old.rs,done sbfoh.f,SBFOH,FUNCTION,True,"","SBFOH",False,src/math/sbfoh.rs,done setdrt.f,SETDRT,SUBROUTINE,False,"BASICS|MODELQ|RHODER","",False,,pending -settrm.f,SETTRM,SUBROUTINE,False,"tdedge|tdflag|THERM|TABLTD","PRSENT",True,,pending +settrm.f,SETTRM,SUBROUTINE,False,"tdflag|tdedge|THERM|TABLTD","PRSENT",True,,pending sffhmi.f,SFFHMI,FUNCTION,True,"","SFFHMI",False,src/math/sffhmi.rs,done sffhmi_add.f,SFFHMI_ADD,FUNCTION,True,"","SFFHMI_ADD",False,src/math/sffhmi_add.rs,done sghe12.f,SGHE12,FUNCTION,True,"","SGHE12",False,src/math/sghe12.rs,done @@ -259,25 +259,25 @@ sgmer0.f,SGMER0,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/sgmer. sgmer1.f,SGMER1,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/sgmer.rs,done sgmerd.f,SGMERD,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",False,src/math/sgmer.rs,done sigave.f,SIGAVE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","",True,,pending -sigk.f,SIGK,FUNCTION,False,"BASICS|ATOMIC","SIGK|SPSIGK",False,,pending +sigk.f,SIGK,FUNCTION,False,"BASICS|ATOMIC","SPSIGK|SIGK",False,,pending sigmar.f,SIGMAR,FUNCTION,False,"BASICS","SIGMAR|LAGUER",True,,pending -solve.f,SOLVE,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD","MATINV|WNSTOR|MATGEN|RHSGEN|PRCHAN",True,,pending -solves.f,SOLVES,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD|STOMAT","MATINV|WNSTOR|MATGEN|RHSGEN|PRCHAN",True,,pending +solve.f,SOLVE,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|CMATZD","MATINV|PRCHAN|RHSGEN|WNSTOR|MATGEN",True,,pending +solves.f,SOLVES,SUBROUTINE,False,"BASICS|ITERAT|MODELQ|ARRAY1|ALIPAR|STOMAT|CMATZD","MATINV|PRCHAN|RHSGEN|WNSTOR|MATGEN",True,,pending spsigk.f,SPSIGK,SUBROUTINE,True,"","CARBON",False,src/math/spsigk.rs,done -srtfrq.f,SRTFRQ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","QUIT|INDEXX",True,,pending +srtfrq.f,SRTFRQ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","INDEXX|QUIT",True,,pending stark0.f,STARK0,SUBROUTINE,True,"","",False,src/math/stark0.rs,done starka.f,STARKA,FUNCTION,False,"BASICS|MODELQ","STARKA",False,src/math/starka.rs,done start.f,START,SUBROUTINE,False,"BASICS|hediff","",True,,pending -state.f,STATE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|PFSTDS|terden","PARTF|OPFRAC",True,,pending -steqeq.f,STEQEQ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|POPSTR|PPAPAR","MOLEQ|LEVSOL|SABOLF|RATMAT",False,,pending +state.f,STATE,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|terden|PFSTDS","OPFRAC|PARTF",True,,pending +steqeq.f,STEQEQ,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT|POPSTR|PPAPAR","LEVSOL|RATMAT|SABOLF|MOLEQ",False,,pending switch.f,SWITCH,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ","",True,,pending szirc.f,SZIRC,SUBROUTINE,True,"","EINT",False,src/math/szirc.rs,done -tabini.f,TABINI,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcff|abntab|eletab","",True,,pending +tabini.f,TABINI,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|eletab|abntab|intcff","",True,,pending tabint.f,TABINT,SUBROUTINE,False,"BASICS|MODELQ|ATOMIC|intcff","",False,,pending taufr1.f,TAUFR1,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|ITERAT|OPTDPT","",False,,pending tdpini.f,TDPINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR|ALIPAR","GFREE0",False,src/math/tdpini.rs,done -temcor.f,TEMCOR,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|ALIPAR|CUBCON","MEANOP|STEQEQ|WNSTOR|OPACF0|CONVEC|ELDENS",True,,pending -temper.f,TEMPER,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|PRSAUX|FLXAUX|FACTRS","MEANOP|STEQEQ|WNSTOR|OPACF0|TLOCAL|MEANOPT|ELDENS",True,,pending +temcor.f,TEMCOR,SUBROUTINE,False,"BASICS|MODELQ|ARRAY1|ALIPAR|CUBCON","MEANOP|WNSTOR|STEQEQ|ELDENS|OPACF0|CONVEC",True,,pending +temper.f,TEMPER,SUBROUTINE,False,"BASICS|MODELQ|ALIPAR|FACTRS|PRSAUX|FLXAUX","WNSTOR|TLOCAL|STEQEQ|ELDENS|OPACF0|MEANOP|MEANOPT",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|FACTRS|FLXAUX","QUARTC",False,,pending @@ -285,14 +285,14 @@ tlusty.f,TLUSTY,UNKNOWN,False,"BASICS|ITERAT|ALIPAR","TIMING",True,,pending topbas.f,TOPBAS,FUNCTION,False,"TOPB","TOPBAS",True,,pending traini.f,TRAINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ODFPAR","",False,src/math/traini.rs,done tridag.f,TRIDAG,SUBROUTINE,True,"","",False,src/math/tridag.rs,done -trmder.f,TRMDER,SUBROUTINE,False,"BASICS|terden|adiaba|derdif","ELDENS",False,,pending -trmdrt.f,TRMDRT,SUBROUTINE,False,"BASICS|tdflag|CONVOUT|tdedge|CC","PRSENT",False,,pending +trmder.f,TRMDER,SUBROUTINE,False,"BASICS|derdif|terden|adiaba","ELDENS",False,,pending +trmdrt.f,TRMDRT,SUBROUTINE,False,"BASICS|tdedge|CC|tdflag|CONVOUT","PRSENT",False,,pending ubeta.f,UBETA,FUNCTION,True,"","UBETA|LAGRAN",False,src/math/ubeta.rs,done vern16.f,VERN16,FUNCTION,True,"BASICS","VERN16",False,src/math/vern16.rs,done vern18.f,VERN18,FUNCTION,True,"BASICS","VERN18",False,src/math/vern18.rs,done vern20.f,VERN20,FUNCTION,True,"BASICS","VERN20",False,src/math/vern20.rs,done vern26.f,VERN26,FUNCTION,True,"BASICS","VERN26",False,src/math/vern26.rs,done -verner.f,VERNER,FUNCTION,False,"BASICS|ATOMIC","VERNER|QUIT",False,src/math/verner.rs,done +verner.f,VERNER,FUNCTION,False,"BASICS|ATOMIC","QUIT|VERNER",False,src/math/verner.rs,done visini.f,VISINI,SUBROUTINE,False,"BASICS|ATOMIC|MODELQ|ITERAT","",True,,pending voigt.f,VOIGT,FUNCTION,True,"","VOIGT",False,src/math/voigt.rs,done voigte.f,VOIGTE,FUNCTION,True,"","VOIGTE",False,src/math/voigte.rs,done diff --git a/scripts/analyze_fortran.py b/scripts/analyze_fortran.py index e253b61..1cd93f8 100644 --- a/scripts/analyze_fortran.py +++ b/scripts/analyze_fortran.py @@ -25,13 +25,54 @@ def extract_commons(content): commons = re.findall(r'(?i)^\s*COMMON\s*/(\w+)/', content, re.MULTILINE) return list(set(commons)) -def extract_calls(content): - """提取 CALL 语句调用的子程序""" - calls = re.findall(r'(?i)CALL\s+(\w+)\s*\(', content) - # 也提取函数调用 ( FUNCTION 形式 ) - funcs = re.findall(r'(?i)^\s*(?:REAL|INTEGER|DOUBLE\s*PRECISION)?\s*FUNCTION\s+(\w+)', content, re.MULTILINE) - # 统一转为大写 - return list(set(c.upper() for c in calls + funcs)) +# Fortran 内置函数列表（不需要追踪） +FORTRAN_INTRINSICS = { + 'SIN', 'COS', 'TAN', 'ASIN', 'ACOS', 'ATAN', 'ATAN2', + 'SINH', 'COSH', 'TANH', + 'EXP', 'LOG', 'LOG10', 'LOG2', + 'SQRT', 'ABS', 'MOD', 'SIGN', + 'MAX', 'MIN', 'MAX0', 'MIN0', 'MAX1', 'MIN1', 'AMAX0', 'AMIN0', + 'INT', 'IFIX', 'IDINT', 'FLOAT', 'SNGL', 'DBLE', 'CMPLX', + 'REAL', 'AIMAG', 'CONJG', + 'ICHAR', 'CHAR', 'INDEX', 'LEN', 'LGE', 'LGT', 'LLE', 'LLT', + 'DOT_PRODUCT', 'MATMUL', 'TRANSPOSE', 'RESHAPE', + 'SIZE', 'SHAPE', 'LBOUND', 'UBOUND', + 'ALLOCATED', 'ALLOCATE', 'DEALLOCATE', + 'KIND', 'SELECTED_REAL_KIND', 'SELECTED_INT_KIND', + 'DIGITS', 'EPSILON', 'HUGE', 'TINY', 'PRECISION', 'RANGE', + 'FLOOR', 'CEILING', 'NINT', 'ANINT', + 'ADJUSTL', 'ADJUSTR', 'TRIM', 'REPEAT', 'SCAN', 'VERIFY', + 'PRESENT', 'ASSOCIATED', + # TLUSTY 常用数学函数 + 'ERF', 'ERFC', 'GAMMA', 'LOG_GAMMA', +} + +def extract_calls(content, known_functions=None): + """提取 CALL 语句和 FUNCTION 调用 + + Args: + content: Fortran 源码 + known_functions: 已知的函数名集合（用于区分函数调用和数组访问） + """ + calls = set() + + # 1. 提取 CALL 语句（支持有括号和无括号两种形式） + # CALL NAME(...) 或 CALL NAME + call_stmts = re.findall(r'(?i)CALL\s+(\w+)(?:\s*\(|\s*$|\s*\n)', content) + calls.update(c.upper() for c in call_stmts) + + # 2. 提取可能的 FUNCTION 调用 + if known_functions: + # 只匹配已知函数名 + func_assign = re.findall(r'(?i)=\s*([A-Z][A-Z0-9]*)\s*\(', content) + calls.update(f.upper() for f in func_assign + if f.upper() in known_functions and f.upper() not in FORTRAN_INTRINSICS) + + func_expr = re.findall(r'(?i)[=(,]\s*([A-Z][A-Z0-9]*)\s*\(', content) + calls.update(f.upper() for f in func_expr + if f.upper() in known_functions and f.upper() not in FORTRAN_INTRINSICS) + + return list(calls) def has_file_io(content): """检查是否有文件 I/O""" @@ -86,6 +127,12 @@ SPECIAL_MAPPINGS = { 'erfcx': ['erfcx', 'erfcin'], 'lineqs': ['lineqs', 'lineqs_nr'], 'gamsp': ['gamsp'], # alias + 'bhe': ['bhe', 'bhed', 'bhez'], # 流体静力学平衡方程 + 'comset': ['comset'], # Compton 散射参数设置 + 'ghydop': ['ghydop'], # 氢不透明度 (Gomez 表) + 'levgrp': ['levgrp'], # 能级分组 + 'profil': ['profil'], # 标准吸收轮廓 + 'linspl': ['linspl'], # 谱线轮廓设置 } def find_rust_module(fortran_name, rust_dir): @@ -247,10 +294,20 @@ def main(): extracted_dir = "/home/fmq/program/tlusty/tl208-s54/rust/tlusty/extracted" rust_dir = "/home/fmq/program/tlusty/tl208-s54/rust/src/math" - # 收集所有单元信息 - units_dict = {} + # 第一遍：收集所有已定义的 SUBROUTINE 和 FUNCTION 名称 + all_defined_units = set() fortran_files = sorted(glob.glob(os.path.join(extracted_dir, "*.f"))) + for fpath in fortran_files: + with open(fpath, 'r', encoding='utf-8', errors='ignore') as f: + content = f.read() + units = extract_unit_info(content, os.path.basename(fpath)) + for unit_type, unit_name in units: + all_defined_units.add(unit_name) + + # 第二遍：收集所有单元信息（使用已知函数名来过滤调用） + units_dict = {} + for fpath in fortran_files: fname = os.path.basename(fpath) base_name = os.path.splitext(fname)[0] @@ -260,7 +317,7 @@ def main(): includes = extract_includes(content) commons = extract_commons(content) - calls = extract_calls(content) + calls = extract_calls(content, known_functions=all_defined_units) io = has_file_io(content) units = extract_unit_info(content, fname) @@ -315,6 +372,9 @@ def main(): for unit_name, unit in units_dict.items(): if unit['status'] == 'done': continue + # 跳过无法识别程序单元的文件（如纯注释文件） + if unit['unit_type'] == 'UNKNOWN': + continue depth = calculate_depth(unit_name, units_dict, memo) trans_calls = len(get_transitive_deps(unit_name, units_dict)) @@ -335,10 +395,10 @@ def main(): 'is_pure': unit['is_pure'], }) - # 按优先级排序：未实现依赖少 > 深度低 > 无IO - priority_list.sort(key=lambda x: (x['trans_pending'], x['depth'], x['trans_calls'], x['has_io'])) + # 按优先级排序：无IO > 未实现依赖少 > 深度低 + priority_list.sort(key=lambda x: (x['has_io'], x['trans_pending'], x['depth'], x['trans_calls'])) - print("重构优先级列表 (按未实现依赖排序)") + print("重构优先级列表 (优先无IO，按未实现依赖排序)") 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) diff --git a/src/math/bhe.rs b/src/math/bhe.rs new file mode 100644 index 0000000..2b53c9c --- /dev/null +++ b/src/math/bhe.rs @@ -0,0 +1,1346 @@ +//! 流体静力学平衡方程矩阵填充。 +//! +//! 重构自 TLUSTY 的 BHE, BHED, BHEZ 子程序。 +//! +//! 这些函数填充矩阵 A, B, C 的流体静力学平衡行 +//! (NFREQE+INHE)-th row。 + +use crate::state::constants::{BOLK, HALF, MDEPTH, MFREQ, MLEVEL, MTOT, TWO, UN}; + +// ============================================================================ +// 控制参数 +// ============================================================================ + +/// 矩阵索引控制参数。 +/// 对应 COMMON /MATKEY/ +#[derive(Debug, Clone, Default)] +pub struct MatKey { + /// 方程总数 + pub nn: usize, + /// NN0 + pub nn0: usize, + /// 流体静力学平衡方程索引偏移 + pub inhe: isize, + /// 辐射平衡方程索引偏移 + pub inre: isize, + /// 粒子守恒方程索引偏移 + pub inpc: isize, + /// 统计平衡方程索引偏移 + pub inse: isize, + /// z-距离方程索引偏移 + pub inzd: isize, + /// 虚拟大质量粒子密度索引偏移 + pub inmp: isize, + /// 辐射平衡深度点数 + pub ndre: usize, +} + +/// 输入参数控制。 +/// 对应部分 COMMON /INPPAR/ 和 /FIXDEN/ +#[derive(Debug, Clone, Default)] +pub struct InputControl { + /// 边界条件类型 (0: 恒星大气, 1: 盘新版, 2: 盘旧版, 3: 简单气压边界) + pub ibche: i32, + /// 固定密度标志 + pub ifixde: i32, + /// 辐射压力标志 + pub ifprad: i32, + /// 表面气压 (用于 ibche=3) + pub pgas0: f64, + /// 重力加速度缩放因子 + pub qgrav: f64, +} + +/// 模型维度参数。 +#[derive(Debug, Clone)] +pub struct ModelDims { + /// 显式频率数 + pub nfreqe: usize, + /// 深度点数 + pub nd: usize, + /// 线性化能级数 + pub nlvexp: usize, +} + +impl Default for ModelDims { + fn default() -> Self { + Self { + nfreqe: 0, + nd: 1, + nlvexp: 0, + } + } +} + +// ============================================================================ +// BHE 参数结构体 +// ============================================================================ + +/// BHE 输入参数。 +#[derive(Debug, Clone)] +pub struct BheParams { + /// 深度索引 (1-based in Fortran) + pub id: usize, + + /// 模型维度 + pub dims: ModelDims, + + /// 矩阵索引控制 + pub matkey: MatKey, + + /// 输入控制 + pub ctrl: InputControl, + + // 模型状态 (深度相关) + /// 温度 (K) [MDEPTH] + pub temp: Vec, + /// 总粒子密度 (cm⁻³) [MDEPTH] + pub dens: Vec, + /// 总粒子数 [MDEPTH] + pub totn: Vec, + /// 电子密度 (cm⁻³) [MDEPTH] + pub elec: Vec, + /// 平均分子量倒数 [MDEPTH] + pub wmm: Vec, + /// 柱质量密度 (g/cm²) [MDEPTH] + pub dm: Vec, + /// 湍流速度 [MDEPTH] + pub vturb: Vec, + /// z-距离 [MDEPTH] + pub zd: Vec, + + // 频率相关 + /// 频率权重 [MFREQ] + pub w: Vec, + /// 频率索引映射 [MFREQ] + pub ijfr: Vec, + /// 跳过标志 [MDEPTH][MFREQ] + pub lskip: Vec>, + /// 表面通量权重 [MFREQ] + pub fh: Vec, + /// 外辐射 (氦) [MFREQ] + pub hextrd: Vec, + + // 辐射相关 (显式频率) + /// 辐射场 (当前) [MFREQ] + pub rad0: Vec, + /// 辐射场 (前) [MFREQ] + pub radm: Vec, + /// FK 算子 (当前) [MFREQ] + pub fk0: Vec, + /// FK 算子 (前) [MFREQ] + pub fkm: Vec, + /// 吸收系数 (当前) [MFREQ] + pub abso0: Vec, + /// 吸收系数温度导数 (当前) [MFREQ] + pub dabt0: Vec, + /// 吸收系数密度导数 (当前) [MFREQ] + pub dabn0: Vec, + /// 发射系数温度导数 (当前) [MFREQ] + pub demt0: Vec, + /// 深度权重 (当前) [MFREQ] + pub wdep0: Vec, + /// 能级导数 [MLEVEL][MFREQ] + pub drch0: Vec>, + + // HE 相关数组 (深度相关) + /// HEIT - 氦温度相关 [MDEPTH] + pub heit: Vec, + /// HEIN - 氦密度相关 [MDEPTH] + pub hein: Vec, + /// HEITM - 氦温度相关 (前) [MDEPTH] + pub heitm: Vec, + /// HEINM - 氦密度相关 (前) [MDEPTH] + pub heinm: Vec, + /// HEITP - 氦温度相关导数 [MDEPTH] + pub heitp: Vec, + /// HEINP - 氦密度相关导数 [MDEPTH] + pub heinp: Vec, + + // HE 能级相关 [nlvexp][MDEPTH] + pub heip: Vec>, + pub heipm: Vec>, + pub heipp: Vec>, + + // 辐射压力 + /// 固定频率辐射压力 [MDEPTH] + pub fprd: Vec, + + // Psi 向量 + /// Ψ (当前) [MTOT] + pub psi0: Vec, + /// Ψ (前) [MTOT] + pub psim: Vec, + /// Ψ (后) [MTOT] + pub psip: Vec, +} + +impl Default for BheParams { + fn default() -> Self { + Self { + id: 1, + dims: ModelDims::default(), + matkey: MatKey::default(), + ctrl: InputControl::default(), + temp: vec![0.0; MDEPTH], + dens: vec![0.0; MDEPTH], + totn: vec![0.0; MDEPTH], + elec: vec![0.0; MDEPTH], + wmm: vec![0.0; MDEPTH], + dm: vec![0.0; MDEPTH], + vturb: vec![0.0; MDEPTH], + zd: vec![0.0; MDEPTH], + w: vec![0.0; MFREQ], + ijfr: vec![0; MFREQ], + lskip: vec![vec![false; MFREQ]; MDEPTH], + fh: vec![0.0; MFREQ], + hextrd: vec![0.0; MFREQ], + rad0: vec![0.0; MFREQ], + radm: vec![0.0; MFREQ], + fk0: vec![0.0; MFREQ], + fkm: vec![0.0; MFREQ], + abso0: vec![0.0; MFREQ], + dabt0: vec![0.0; MFREQ], + dabn0: vec![0.0; MFREQ], + demt0: vec![0.0; MFREQ], + wdep0: vec![0.0; MFREQ], + drch0: vec![vec![0.0; MFREQ]; MLEVEL], + heit: vec![0.0; MDEPTH], + hein: vec![0.0; MDEPTH], + heitm: vec![0.0; MDEPTH], + heinm: vec![0.0; MDEPTH], + heitp: vec![0.0; MDEPTH], + heinp: vec![0.0; MDEPTH], + heip: vec![vec![0.0; MDEPTH]; MLEVEL], + heipm: vec![vec![0.0; MDEPTH]; MLEVEL], + heipp: vec![vec![0.0; MDEPTH]; MLEVEL], + fprd: vec![0.0; MDEPTH], + psi0: vec![0.0; MTOT], + psim: vec![0.0; MTOT], + psip: vec![0.0; MTOT], + } + } +} + +// ============================================================================ +// BHE 可变状态 +// ============================================================================ + +/// BHE 可变状态 (矩阵和向量)。 +#[derive(Debug, Clone, Default)] +pub struct BheState { + /// A 矩阵 [MTOT][MTOT] + pub a: Vec>, + /// B 矩阵 [MTOT][MTOT] + pub b: Vec>, + /// C 矩阵 [MTOT][MTOT] + pub c: Vec>, + /// 右端向量 [MTOT] + pub vecl: Vec, + + // CMATZD - z-m 关系的 C 矩阵元素 (BHED 专用) + pub czz: f64, + pub czn: f64, + pub cze: f64, + pub czm: f64, +} + +impl BheState { + pub fn new() -> Self { + Self { + a: vec![vec![0.0; MTOT]; MTOT], + b: vec![vec![0.0; MTOT]; MTOT], + c: vec![vec![0.0; MTOT]; MTOT], + vecl: vec![0.0; MTOT], + czz: 0.0, + czn: 0.0, + cze: 0.0, + czm: 0.0, + } + } +} + +// ============================================================================ +// 物理常量 +// ============================================================================ + +/// GN = 重力加速度相关常数 +const GN: f64 = 1.0; +/// GP = 重力加速度相关常数 (大质量粒子) +const GP: f64 = 1.0; +/// PCK = 辐射压力常数 +const PCK: f64 = 4.0 * std::f64::consts::PI / 3.0; + +// ============================================================================ +// 辅助函数 +// ============================================================================ + +/// 计算 erfcx(x) = exp(x²) * erfc(x) +/// 使用 Fortran 代码中的系数 +fn erfcx(x: f64) -> f64 { + if x < 3.0 { + // 使用近似公式 + 8.86226925e-1 * (x * x).exp() * erfc_approx(x) + } else { + // 渐近展开 + HALF * (UN - HALF / (x * x)) / x + } +} + +/// erfc 近似 +fn erfc_approx(x: f64) -> f64 { + // 简单近似，精度足够 + if x < 0.0 { + 2.0 - erfc_approx(-x) + } else if x < 6.0 { + let t = 1.0 / (1.0 + 0.5 * x); + let poly = t * (0.17087277 + t + * (-0.82215223 + t + * (1.48851587 + t + * (-1.13520398 + t + * (0.27886807 + t * (-0.18628806 + t * 0.4206475)))))); + t * (-x * x).exp() * poly + } else { + 0.0 + } +} + +// ============================================================================ +// BHE 主函数 +// ============================================================================ + +/// 流体静力学平衡方程矩阵填充。 +/// +/// 填充矩阵 A 和 B 的 (NFREQE+INHE)-th 行， +/// 对应流体静力学平衡方程。 +/// +/// # 参数 +/// - `params`: 输入参数 +/// - `state`: 可变状态 (矩阵和向量) +pub fn bhe(params: &BheParams, state: &mut BheState) { + let id = params.id; + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + // 计算行索引 (0-based) + let nhe = dims.nfreqe + matkey.inhe as usize; + let nre = dims.nfreqe + matkey.inre as usize; + let npc = dims.nfreqe + matkey.inpc as usize; + let nse = dims.nfreqe + matkey.inse as usize - 1; // Fortran: NSE = NFREQE+INSE-1 + + // 固定密度情况 + if params.ctrl.ifixde > 0 { + state.b[nhe][nhe] = UN; + state.b[nhe][npc] = -UN; + state.vecl[nhe] = params.dens[id - 1] * params.wmm[id - 1] + + params.elec[id - 1] + - params.totn[id - 1]; + return; + } + + // 虚拟大质量粒子密度方程 + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + state.b[nmp][nmp] = -UN; + state.b[nmp][nhe] = UN; + if matkey.inpc > 0 { + state.b[nmp][npc] = -UN; + } + } + + // 初始化累积变量 + let mut hext: f64 = 0.0; + let mut hexn: f64 = 0.0; + let mut grd: f64 = 0.0; + let mut hex = vec![0.0; dims.nlvexp]; + + // 上边界条件 (id = 1) + if id > 1 { + // 正常深度点 - 跳转到标号 50 + fill_normal_depth(params, state, id, nhe, nre, npc, nse, &mut grd); + return; + } + + // === 上边界条件 (ID = 1) === + // 基于 Mihalas (1978) 的线性化方程 (7-10) + + let mut x1 = 0.0; + if dims.nfreqe > 0 && params.ctrl.ifprad > 0 { + x1 = PCK / params.dens[id - 1]; + + for ij in 1..=dims.nfreqe { + let ijt = params.ijfr[ij - 1]; + if !params.lskip[id - 1][ijt] { + let fluxw = params.w[ijt] + * (params.fh[ijt] * params.rad0[ij - 1] - params.hextrd[ijt]); + grd += fluxw * params.abso0[ij - 1]; + hexn += fluxw * params.dabn0[ij - 1]; + hext += fluxw * params.dabt0[ij - 1]; + + for i in 0..dims.nlvexp { + hex[i] += fluxw * params.drch0[i][ij - 1]; + } + + // 平均强度列 + state.b[nhe][ij - 1] = x1 * params.w[ijt] * params.fh[ijt] * params.abso0[ij - 1]; + } + } + } + + let rtn = x1 * params.wmm[id - 1] / params.dens[id - 1] * (grd + params.fprd[id - 1]); + let vt0 = HALF * params.vturb[id - 1] * params.vturb[id - 1] / params.dm[id - 1] + * params.wmm[id - 1]; + + // 总粒子密度、虚拟大质量粒子密度、温度、电子密度列 + state.b[nhe][nhe] = BOLK * params.temp[id - 1] / params.dm[id - 1] - GN * (rtn - vt0); + + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + state.b[nhe][nmp] = GP * (vt0 - rtn); + } + + if matkey.inre > 0 { + state.b[nhe][nre] = BOLK * params.totn[id - 1] / params.dm[0] + + x1 * (hext + params.heit[id - 1]); + state.c[nhe][nre] = x1 * params.heitp[id - 1]; + } + + if matkey.inpc > 0 { + state.b[nhe][npc] = + x1 * (hexn + params.hein[id - 1]) + GN * (rtn - vt0); + state.c[nhe][npc] = x1 * params.heinp[id - 1]; + } + + // 能级占据数列 + for ii in 0..dims.nlvexp { + state.b[nhe][nse + ii] += x1 * (hex[ii] + params.heip[ii][id - 1]); + state.c[nhe][nse + ii] += x1 * params.heipp[ii][id - 1]; + } + + // 右端向量 + let grav = params.ctrl.qgrav * params.zd[id - 1]; + state.vecl[nhe] = grav + - BOLK * params.temp[id - 1] * params.totn[id - 1] / params.dm[id - 1] + - x1 * (grd + params.fprd[id - 1]) + - vt0 / params.wmm[id - 1] * params.dens[id - 1]; +} + +/// 填充正常深度点 (ID > 1) 的矩阵 +fn fill_normal_depth( + params: &BheParams, + state: &mut BheState, + id: usize, + nhe: usize, + nre: usize, + npc: usize, + nse: usize, + grd: &mut f64, +) { + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + // 平均强度列 + if dims.nfreqe > 0 && params.ctrl.ifprad > 0 { + for ij in 1..=dims.nfreqe { + if !params.lskip[id - 1][params.ijfr[ij - 1]] { + *grd += (params.fk0[ij - 1] * params.rad0[ij - 1] + - params.fkm[ij - 1] * params.radm[ij - 1]) + * params.w[params.ijfr[ij - 1]]; + state.a[nhe][ij - 1] = -PCK * params.w[params.ijfr[ij - 1]] * params.fkm[ij - 1]; + state.b[nhe][ij - 1] = PCK * params.w[params.ijfr[ij - 1]] * params.fk0[ij - 1]; + } + } + } + + let vt0 = HALF * params.vturb[id - 1] * params.vturb[id - 1] * params.wmm[id - 1]; + let vtm = HALF * params.vturb[id - 2] * params.vturb[id - 2] * params.wmm[id - 2]; + + // 总粒子密度列 + state.a[nhe][nhe] = -BOLK * params.temp[id - 2] - GN * vtm; + state.b[nhe][nhe] = BOLK * params.temp[id - 1] + GN * vt0; + + // 温度列 + if matkey.inre > 0 { + state.a[nhe][nre] = -BOLK * params.totn[id - 2] + PCK * params.heitm[id - 1]; + state.b[nhe][nre] = BOLK * params.totn[id - 1] + PCK * params.heit[id - 1]; + state.c[nhe][nre] = PCK * params.heitp[id - 1]; + } + + // 电子密度列 + if matkey.inpc > 0 { + state.a[nhe][npc] = GN * vtm + PCK * params.heinm[id - 1]; + state.b[nhe][npc] = -GN * vt0 + PCK * params.hein[id - 1]; + state.c[nhe][npc] = PCK * params.heinp[id - 1]; + } + + // 虚拟大质量粒子密度列 + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + state.a[nhe][nmp] = -GP * vtm; + state.b[nhe][nmp] = GP * vt0; + } + + // 能级占据数列 + for ii in 0..dims.nlvexp { + state.a[nhe][nse + ii] += PCK * params.heipm[ii][id - 1]; + state.b[nhe][nse + ii] += PCK * params.heip[ii][id - 1]; + state.c[nhe][nse + ii] += PCK * params.heipp[ii][id - 1]; + } + + // 右端向量 + let grav = params.ctrl.qgrav * (params.dm[id - 1] - params.dm[id - 2]); + state.vecl[nhe] = grav + - BOLK * (params.temp[id - 1] * params.totn[id - 1] + - params.temp[id - 2] * params.totn[id - 2]) + - PCK * (*grd + params.fprd[id - 1]) + - vt0 / params.wmm[id - 1] * params.dens[id - 1] + + vtm / params.wmm[id - 2] * params.dens[id - 2]; +} + +// ============================================================================ +// BHED 函数 +// ============================================================================ + +/// 流体静力学平衡方程矩阵填充 (扩展版，含 z-m 关系)。 +/// +/// 与 BHE 类似，但增加: +/// - z-距离与质量深度关系 (NFREQE+INZD)-th 行 +/// - 支持盘模型的边界条件 +pub fn bhed(params: &BheParams, state: &mut BheState) { + let id = params.id; + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + let nhe = dims.nfreqe + matkey.inhe as usize; + let nre = dims.nfreqe + matkey.inre as usize; + let npc = dims.nfreqe + matkey.inpc as usize; + let nse = dims.nfreqe + matkey.inse as usize - 1; + + if matkey.inhe <= 0 { + // 跳过流体静力学平衡，只处理 z-m 关系 + fill_zm_relation(params, state, id, dims, matkey); + return; + } + + // 虚拟大质量粒子密度方程 + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + state.b[nmp][nmp] = -UN; + state.b[nmp][nhe] = UN; + if matkey.inpc > 0 { + state.b[nmp][npc] = -UN; + } + } + + // 初始化 + let mut hext: f64 = 0.0; + let mut hexn: f64 = 0.0; + let mut grd: f64 = 0.0; + let mut hex = vec![0.0; dims.nlvexp]; + + if id > 1 { + // 正常深度点 + fill_normal_depth_bhed(params, state, id, nhe, nre, npc, nse, &mut grd); + fill_zm_relation(params, state, id, dims, matkey); + return; + } + + // === 上边界条件 (ID = 1) === + let ibche = params.ctrl.ibche; + + if ibche <= 0 { + // 1. 恒星大气边界条件 (Mihalas 1978) + fill_upper_boundary_stellar(params, state, nhe, nre, npc, nse, &mut hext, &mut hexn, &mut grd, &mut hex); + } else if ibche == 1 { + // 2. 盘模型边界条件 (Hubeny 1990 新版) + fill_upper_boundary_disk_new(params, state, nhe, nre, npc, nse, &mut hext, &mut hexn, &mut grd, &mut hex); + } else if ibche == 2 { + // 3. 盘模型边界条件 (Hubeny 1990 旧版) + fill_upper_boundary_disk_old(params, state, nhe, nre, &mut grd); + } else { + // 4. 简单气压边界条件 P_gas(ID=1) = PGAS0 + fill_upper_boundary_simple(params, state, nhe, nre); + } + + // z-m 关系 + fill_zm_relation(params, state, id, dims, matkey); +} + +/// 填充恒星大气上边界条件 +fn fill_upper_boundary_stellar( + params: &BheParams, + state: &mut BheState, + nhe: usize, + nre: usize, + npc: usize, + nse: usize, + hext: &mut f64, + hexn: &mut f64, + grd: &mut f64, + hex: &mut [f64], +) { + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + let x1 = PCK / params.dens[0]; + + if dims.nfreqe > 0 { + for ij in 1..=dims.nfreqe { + let ijt = params.ijfr[ij - 1]; + if !params.lskip[0][ijt] { + let fluxw = params.w[ijt] + * (params.fh[ijt] * params.rad0[ij - 1] - params.hextrd[ijt]); + *grd += fluxw * params.abso0[ij - 1]; + *hexn += fluxw * params.dabn0[ij - 1]; + *hext += fluxw * params.dabt0[ij - 1]; + for i in 0..dims.nlvexp { + hex[i] += fluxw * params.drch0[i][ij - 1]; + } + state.b[nhe][ij - 1] = x1 * params.wdep0[ij - 1] * params.fh[ijt] * params.abso0[ij - 1]; + } + } + } + + let rtn = x1 * params.wmm[0] / params.dens[0] * (*grd + params.fprd[0]); + let vt0 = HALF * params.vturb[0] * params.vturb[0] / params.dm[0] * params.wmm[0]; + + state.b[nhe][nhe] = BOLK * params.temp[0] / params.dm[0] - GN * (rtn - vt0); + + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + state.b[nhe][nmp] = GP * (vt0 - rtn); + } + + if matkey.inre > 0 { + state.b[nhe][nre] = BOLK * params.psi0[nhe] / params.dm[0] + + x1 * (*hext + params.heit[0]); + state.c[nhe][nre] = x1 * params.heitp[0]; + } + + if matkey.inpc > 0 { + state.b[nhe][npc] = x1 * (*hexn + params.hein[0]) + GN * (rtn - vt0); + state.c[nhe][npc] = x1 * params.heinp[0]; + } + + for ii in 0..dims.nlvexp { + state.b[nhe][nse + ii] += x1 * (hex[ii] + params.heip[ii][0]); + state.c[nhe][nse + ii] += x1 * params.heipp[ii][0]; + } + + let grav = params.ctrl.qgrav * params.zd[0]; + state.vecl[nhe] = grav + - BOLK * params.temp[0] * params.psi0[nhe] / params.dm[0] + - x1 * (*grd + params.fprd[0]) + - vt0 / params.wmm[0] * params.dens[0]; +} + +/// 填充盘模型上边界条件 (新版) +fn fill_upper_boundary_disk_new( + params: &BheParams, + state: &mut BheState, + nhe: usize, + nre: usize, + npc: usize, + nse: usize, + hext: &mut f64, + hexn: &mut f64, + grd: &mut f64, + hex: &mut [f64], +) { + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + if dims.nfreqe > 0 { + for ij in 1..=dims.nfreqe { + let ijt = params.ijfr[ij - 1]; + if !params.lskip[0][ijt] { + let fluxw = params.w[ijt] + * (params.fh[ijt] * params.rad0[ij - 1] - params.hextrd[ijt]); + *grd += fluxw * params.abso0[ij - 1]; + *hexn += fluxw * params.dabn0[ij - 1]; + *hext += fluxw * params.dabt0[ij - 1]; + for i in 0..dims.nlvexp { + hex[i] += fluxw * params.drch0[i][ij - 1]; + } + } + } + } + + let ccc = PCK / params.ctrl.qgrav; + let hr1 = ccc * (*grd + params.fprd[0]) / params.dens[0]; + let pg1 = BOLK * params.psi0[nhe] * params.temp[0]; + let hg1 = (TWO * pg1 / params.dens[0] / params.ctrl.qgrav).sqrt(); + let mut x = (params.zd[0] - hr1) / hg1; + + let f1 = if x < 3.0 { + if x < 0.0 { + x = 0.0; + } + erfcx(x) + } else { + HALF * (UN - HALF / (x * x)) / x + }; + + let x1 = x * 1.01; + let f1d = if x1 < 3.0 { + erfcx(x1) + } else { + HALF * (UN - HALF / (x1 * x1)) / x1 + }; + + let f1d = if x > 0.0 { (f1d - f1) * 100.0 / x } else { 0.0 }; + let ggg = params.dens[0] * hg1 * f1; + let rf1 = params.dens[0] * f1d; + let ccd = ccc * f1d; + + for ij in 1..=dims.nfreqe { + state.b[nhe][ij - 1] = -ccd * params.wdep0[ij - 1] * params.fh[params.ijfr[ij - 1]] * params.abso0[ij - 1]; + } + + state.b[nhe][nhe] += (ggg + hr1 * rf1) / params.psi0[nhe]; + + if matkey.inre > 0 { + state.b[nhe][nre] = (ggg - rf1 * params.zd[0] + rf1 * hr1) * HALF / params.temp[0] + - ccd * (*hext + params.heit[0]); + } + + if matkey.inzd > 0 { + let nzd = dims.nfreqe + matkey.inzd as usize; + state.b[nhe][nzd] = rf1; + } + + if matkey.inpc > 0 { + state.b[nhe][npc] = -ccd * (*hexn + params.hein[0]); + } + + for ii in 0..dims.nlvexp { + state.b[nhe][nse + ii] = -ccd * (hex[ii] + params.heip[ii][0]); + } + + state.vecl[nhe] = params.dm[0] - ggg; +} + +/// 填充盘模型上边界条件 (旧版) +fn fill_upper_boundary_disk_old( + params: &BheParams, + state: &mut BheState, + nhe: usize, + nre: usize, + grd: &mut f64, +) { + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + if dims.nfreqe > 0 { + for ij in 1..=dims.nfreqe { + let ijt = params.ijfr[ij - 1]; + if !params.lskip[0][ijt] { + let fluxw = params.w[ijt] + * (params.fh[ijt] * params.rad0[ij - 1] - params.hextrd[ijt]); + *grd += fluxw * params.abso0[ij - 1]; + } + } + } + + let ccc = PCK / params.ctrl.qgrav; + let pr1 = ccc * (*grd + params.fprd[0]) / params.dens[0]; + let pg1 = BOLK * params.psi0[nhe] * params.temp[0]; + let hg1 = (TWO * pg1 / params.dens[0] / params.ctrl.qgrav).sqrt(); + let mut x = (params.zd[0] - pr1) / hg1; + + let f1 = if x < 3.0 { + if x < 0.0 { + x = 0.0; + } + erfcx(x) + } else { + HALF * (UN - HALF / (x * x)) / x + }; + + let ggg = hg1 * params.ctrl.qgrav * HALF / f1; + + state.b[nhe][nhe] = BOLK * params.temp[0]; + if matkey.inre > 0 { + state.b[nhe][dims.nfreqe + matkey.inre as usize] = pg1 / params.temp[0]; + } + + state.vecl[nhe] = params.dm[0] * ggg - pg1; +} + +/// 填充简单气压边界条件 +fn fill_upper_boundary_simple( + params: &BheParams, + state: &mut BheState, + nhe: usize, + nre: usize, +) { + let matkey = ¶ms.matkey; + + state.b[nhe][nhe] = BOLK * params.temp[0]; + if matkey.inre > 0 { + state.b[nhe][nre] = BOLK * params.psi0[nhe]; + } + state.vecl[nhe] = params.ctrl.pgas0 - BOLK * params.temp[0] * params.psi0[nhe]; +} + +/// 填充 BHED 正常深度点 +fn fill_normal_depth_bhed( + params: &BheParams, + state: &mut BheState, + id: usize, + nhe: usize, + nre: usize, + npc: usize, + nse: usize, + grd: &mut f64, +) { + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + if dims.nfreqe > 0 { + for ij in 1..=dims.nfreqe { + if !params.lskip[id - 1][params.ijfr[ij - 1]] { + *grd += (params.fk0[ij - 1] * params.rad0[ij - 1] + - params.fkm[ij - 1] * params.radm[ij - 1]) + * params.w[params.ijfr[ij - 1]]; + state.a[nhe][ij - 1] = -PCK * params.w[params.ijfr[ij - 1]] * params.fkm[ij - 1]; + state.b[nhe][ij - 1] = PCK * params.w[params.ijfr[ij - 1]] * params.fk0[ij - 1]; + } + } + } + + let vt0 = HALF * params.vturb[id - 1] * params.vturb[id - 1] * params.wmm[id - 1]; + let vtm = HALF * params.vturb[id - 2] * params.vturb[id - 2] * params.wmm[id - 2]; + + state.a[nhe][nhe] = -BOLK * params.temp[id - 2] - GN * vtm; + state.b[nhe][nhe] = BOLK * params.temp[id - 1] + GN * vt0; + + if matkey.inre > 0 { + state.a[nhe][nre] = -BOLK * params.psim[nhe] + PCK * params.heitm[id - 1]; + state.b[nhe][nre] = BOLK * params.psi0[nhe] + PCK * params.heit[id - 1]; + state.c[nhe][nre] = PCK * params.heitp[id - 1]; + } + + if matkey.inpc > 0 { + state.a[nhe][npc] = GN * vtm + PCK * params.heinm[id - 1]; + state.b[nhe][npc] = -GN * vt0 + PCK * params.hein[id - 1]; + state.c[nhe][npc] = PCK * params.heinp[id - 1]; + } + + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + state.a[nhe][nmp] = -GP * vtm; + state.b[nhe][nmp] = GP * vt0; + } + + if matkey.inzd > 0 { + let nzd = dims.nfreqe + matkey.inzd as usize; + let dgrav = -params.ctrl.qgrav * (params.dm[id - 1] - params.dm[id - 2]) * HALF; + state.a[nhe][nzd] = dgrav; + state.b[nhe][nzd] = dgrav; + } + + for ii in 0..dims.nlvexp { + state.a[nhe][nse + ii] += PCK * params.heipm[ii][id - 1]; + state.b[nhe][nse + ii] += PCK * params.heip[ii][id - 1]; + state.c[nhe][nse + ii] += PCK * params.heipp[ii][id - 1]; + } + + let grav = params.ctrl.qgrav * (params.zd[id - 1] + params.zd[id - 2]) * HALF; + state.vecl[nhe] = grav * (params.dm[id - 1] - params.dm[id - 2]) + - BOLK * (params.temp[id - 1] * params.psi0[nhe] + - params.temp[id - 2] * params.psim[nhe]) + - PCK * (*grd + params.fprd[id - 1]) + - vt0 / params.wmm[id - 1] * params.dens[id - 1] + + vtm / params.wmm[id - 2] * params.dens[id - 2]; +} + +/// 填充 z-m 关系方程 +/// +/// # Fortran 索引说明 +/// +/// Fortran 使用 1-indexed，此函数中的 `id` 参数也是 1-indexed。 +/// +/// Fortran 代码使用向前差分: +/// - `DDP = (DM(ID+1) - DM(ID)) * HALF` +/// - `VECL(NZD) = ZD(ID+1) - ZD(ID) + ...` +/// +/// 转换为 Rust 0-indexed: +/// - Fortran `DM(ID)` → Rust `dm[id-1]` +/// - Fortran `DM(ID+1)` → Rust `dm[id]` +fn fill_zm_relation( + params: &BheParams, + state: &mut BheState, + id: usize, + dims: &ModelDims, + matkey: &MatKey, +) { + if matkey.inzd <= 0 { + return; + } + + let nzd = dims.nfreqe + matkey.inzd as usize; + + // 下边界条件 z(ND) = 0 + state.b[nzd][nzd] = UN; + if id == dims.nd { + return; + } + + // 正常深度点 - 使用向前差分 + // Fortran: DDP = (DM(ID+1) - DM(ID)) * HALF + // Rust: ddp = (dm[id] - dm[id-1]) * HALF (因为 Fortran ID 是 1-indexed) + let ddp = (params.dm[id] - params.dm[id - 1]) * HALF; + + state.b[nzd][nzd] = UN; + state.czz = -UN; + + // Fortran: X1 = GN * WMM(ID) * DDP + // Rust: wmm[id-1] (0-indexed) + let x1 = GN * params.wmm[id - 1] * ddp; + + if matkey.inhe > 0 { + let nhe = dims.nfreqe + matkey.inhe as usize; + // Fortran: B(NZD,NHE) = X1 / DENS(ID) / DENS(ID) + // Fortran: CZN = X1 / DENS(ID+1) / DENS(ID+1) + state.b[nzd][nhe] = x1 / params.dens[id - 1] / params.dens[id - 1]; + state.czn = x1 / params.dens[id] / params.dens[id]; + } + + if matkey.inpc > 0 { + let npc = dims.nfreqe + matkey.inpc as usize; + state.b[nzd][npc] = -x1 / params.dens[id - 1] / params.dens[id - 1]; + state.cze = -x1 / params.dens[id] / params.dens[id]; + } + + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + // Fortran: PSI0(NFREQE+INMP) 和 PSIP(NFREQE+INMP) + state.b[nzd][nmp] = ddp / params.dens[id - 1] / params.psi0[nmp]; + state.czm = ddp / params.dens[id] / params.psip[nmp]; + } + + // Fortran: VECL(NZD) = ZD(ID+1) - ZD(ID) + DDP/DENS(ID) + DDP/DENS(ID+1) + state.vecl[nzd] = params.zd[id] - params.zd[id - 1] + + ddp / params.dens[id - 1] + + ddp / params.dens[id]; +} + +// ============================================================================ +// BHEZ 函数 +// ============================================================================ + +/// 流体静力学平衡方程矩阵填充 (z 坐标版本)。 +/// +/// 专门用于 z 坐标情况， +/// 边界条件处理略有不同。 +pub fn bhez(params: &BheParams, state: &mut BheState) { + let id = params.id; + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + let nhe = dims.nfreqe + matkey.inhe as usize; + let nre = dims.nfreqe + matkey.inre as usize; + let npc = dims.nfreqe + matkey.inpc as usize; + let nzd = dims.nfreqe + matkey.inzd as usize; + let nse = dims.nfreqe + matkey.inse as usize - 1; + + if matkey.inhe <= 0 { + return; + } + + // 虚拟大质量粒子密度方程 + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + state.b[nmp][nmp] = -UN; + state.b[nmp][nhe] = UN; + if matkey.inpc > 0 { + state.b[nmp][npc] = -UN; + } + } + + // 初始化 + let mut hext: f64 = 0.0; + let mut hexn: f64 = 0.0; + let mut grd: f64 = 0.0; + let mut hex = vec![0.0; dims.nlvexp]; + + if id > 1 { + // 正常深度点 + fill_normal_depth_bhez(params, state, id, nhe, nre, npc, nse, nzd, &mut grd); + return; + } + + // === 上边界条件 (ID = 1) === + let ibche = params.ctrl.ibche; + + if ibche == 0 { + // 恒星大气边界条件 + fill_upper_boundary_stellar_bhez(params, state, nhe, nre, npc, nse, nzd, &mut hext, &mut hexn, &mut grd, &mut hex); + } else if ibche == 1 { + // 盘模型边界条件 (新版) + fill_upper_boundary_disk_new_bhez(params, state, nhe, nre, npc, nse, nzd, &mut hext, &mut hexn, &mut grd, &mut hex); + } else if ibche == 2 { + // 盘模型边界条件 (旧版) + fill_upper_boundary_disk_old_bhez(params, state, nhe, nre, nzd, &mut grd); + } else { + // 简单气压边界条件 + fill_upper_boundary_simple(params, state, nhe, nre); + } +} + +/// BHEZ 恒星大气上边界 +fn fill_upper_boundary_stellar_bhez( + params: &BheParams, + state: &mut BheState, + nhe: usize, + nre: usize, + npc: usize, + nse: usize, + nzd: usize, + hext: &mut f64, + hexn: &mut f64, + grd: &mut f64, + hex: &mut [f64], +) { + // 与 BHED 的恒星大气边界相同 + fill_upper_boundary_stellar(params, state, nhe, nre, npc, nse, hext, hexn, grd, hex); +} + +/// BHEZ 盘模型上边界 (新版) +fn fill_upper_boundary_disk_new_bhez( + params: &BheParams, + state: &mut BheState, + nhe: usize, + nre: usize, + npc: usize, + nse: usize, + nzd: usize, + hext: &mut f64, + hexn: &mut f64, + grd: &mut f64, + hex: &mut [f64], +) { + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + if dims.nfreqe > 0 { + for ij in 1..=dims.nfreqe { + let ijt = params.ijfr[ij - 1]; + if !params.lskip[0][ijt] { + let fluxw = params.w[ijt] + * (params.fh[ijt] * params.rad0[ij - 1] - params.hextrd[ijt]); + *grd += fluxw * params.abso0[ij - 1]; + *hexn += fluxw * params.dabn0[ij - 1]; + *hext += fluxw * params.dabt0[ij - 1]; + for i in 0..dims.nlvexp { + hex[i] += fluxw * params.drch0[i][ij - 1]; + } + } + } + } + + let ccc = PCK / params.ctrl.qgrav; + let hr1 = ccc * (*grd + params.fprd[0]) / params.dens[0]; + let pg1 = BOLK * params.psi0[nhe] * params.temp[0]; + let hg1 = (TWO * pg1 / params.dens[0] / params.ctrl.qgrav).sqrt(); + let mut x = (params.zd[0] - hr1) / hg1; + + let f1 = if x < 3.0 { + if x < 0.0 { + x = 0.0; + } + erfcx(x) + } else { + HALF * (UN - HALF / (x * x)) / x + }; + + let x1 = x * 1.01; + let f1d = if x1 < 3.0 { + erfcx(x1) + } else { + HALF * (UN - HALF / (x1 * x1)) / x1 + }; + + let f1d = if x > 0.0 { (f1d - f1) * 100.0 / x } else { 0.0 }; + let ggg = params.dens[0] * hg1 * f1; + let rf1 = params.dens[0] * f1d; + let ccd = ccc * f1d; + + for ij in 1..=dims.nfreqe { + state.b[nhe][ij - 1] = -ccd * params.wdep0[ij - 1] * params.fh[params.ijfr[ij - 1]] * params.abso0[ij - 1]; + } + + state.b[nhe][nhe] += (ggg + hr1 * rf1) / params.psi0[nhe]; + + if matkey.inre > 0 { + state.b[nhe][nre] = (ggg - rf1 * params.zd[0] + rf1 * hr1) * HALF / params.temp[0] + - ccd * (*hext + params.heit[0]); + } + + state.b[nhe][nzd] = rf1; + + if matkey.inpc > 0 { + state.b[nhe][npc] = -ccd * (*hexn + params.hein[0]); + } + + for ii in 0..dims.nlvexp { + state.b[nhe][nse + ii] = -ccd * (hex[ii] + params.heip[ii][0]); + } + + state.vecl[nhe] = params.dm[0] - ggg; +} + +/// BHEZ 盘模型上边界 (旧版) +fn fill_upper_boundary_disk_old_bhez( + params: &BheParams, + state: &mut BheState, + nhe: usize, + nre: usize, + nzd: usize, + grd: &mut f64, +) { + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + if dims.nfreqe > 0 { + for ij in 1..=dims.nfreqe { + let ijt = params.ijfr[ij - 1]; + if !params.lskip[0][ijt] { + let fluxw = params.w[ijt] + * (params.fh[ijt] * params.rad0[ij - 1] - params.hextrd[ijt]); + *grd += fluxw * params.abso0[ij - 1]; + } + } + } + + let ccc = PCK / params.ctrl.qgrav; + let pr1 = ccc * (*grd + params.fprd[0]) / params.dens[0]; + let pg1 = BOLK * params.psi0[nhe] * params.temp[0]; + let hg1 = (TWO * pg1 / params.dens[0] / params.ctrl.qgrav).sqrt(); + let mut x = (params.zd[0] - pr1) / hg1; + + let f1 = if x < 3.0 { + if x < 0.0 { + x = 0.0; + } + erfcx(x) + } else { + HALF * (UN - HALF / (x * x)) / x + }; + + let ggg = hg1 * params.ctrl.qgrav * HALF / f1; + + state.b[nhe][nhe] = BOLK * params.temp[0]; + if matkey.inre > 0 { + state.b[nhe][dims.nfreqe + matkey.inre as usize] = pg1 / params.temp[0]; + } + + state.vecl[nhe] = params.dm[0] * ggg - pg1; +} + +/// BHEZ 正常深度点 +fn fill_normal_depth_bhez( + params: &BheParams, + state: &mut BheState, + id: usize, + nhe: usize, + nre: usize, + npc: usize, + nse: usize, + nzd: usize, + grd: &mut f64, +) { + let dims = ¶ms.dims; + let matkey = ¶ms.matkey; + + let grav = params.ctrl.qgrav * (params.zd[id - 1] + params.zd[id - 2]) * HALF; + let gravz = grav * (params.zd[id - 1] - params.zd[id - 2]); + let dgrv = gravz * HALF * params.wmm[id - 1]; + + if dims.nfreqe > 0 { + for ij in 1..=dims.nfreqe { + if !params.lskip[id - 1][params.ijfr[ij - 1]] { + *grd += (params.fk0[ij - 1] * params.rad0[ij - 1] + - params.fkm[ij - 1] * params.radm[ij - 1]) + * params.w[params.ijfr[ij - 1]]; + state.a[nhe][ij - 1] = -PCK * params.w[params.ijfr[ij - 1]] * params.fkm[ij - 1]; + state.b[nhe][ij - 1] = PCK * params.w[params.ijfr[ij - 1]] * params.fk0[ij - 1]; + } + } + } + + let vt0 = HALF * params.vturb[id - 1] * params.vturb[id - 1] * params.wmm[id - 1]; + let vtm = HALF * params.vturb[id - 2] * params.vturb[id - 2] * params.wmm[id - 2]; + + state.a[nhe][nhe] = -BOLK * params.temp[id - 2] - GN * (vtm + dgrv); + state.b[nhe][nhe] = BOLK * params.temp[id - 1] + GN * (vt0 + dgrv); + + if matkey.inre > 0 { + state.a[nhe][nre] = -BOLK * params.psim[nhe] + PCK * params.heitm[id - 1]; + state.b[nhe][nre] = BOLK * params.psi0[nhe] + PCK * params.heit[id - 1]; + state.c[nhe][nre] = PCK * params.heitp[id - 1]; + } + + if matkey.inpc > 0 { + state.a[nhe][npc] = GN * (vtm + dgrv) + PCK * params.heinm[id - 1]; + state.b[nhe][npc] = -GN * (vt0 + dgrv) + PCK * params.hein[id - 1]; + state.c[nhe][npc] = PCK * params.heinp[id - 1]; + } + + if matkey.inmp > 0 { + let nmp = dims.nfreqe + matkey.inmp as usize; + state.a[nhe][nmp] = -GP * (vtm + dgrv); + state.b[nhe][nmp] = GP * (vt0 + dgrv); + } + + for ii in 0..dims.nlvexp { + state.a[nhe][nse + ii] += PCK * params.heipm[ii][id - 1]; + state.b[nhe][nse + ii] += PCK * params.heip[ii][id - 1]; + state.c[nhe][nse + ii] += PCK * params.heipp[ii][id - 1]; + } + + state.vecl[nhe] = -gravz * (params.dens[id - 1] + params.dens[id - 2]) * HALF + - BOLK * (params.temp[id - 1] * params.psi0[nhe] + - params.temp[id - 2] * params.psim[nhe]) + - PCK * (*grd + params.fprd[id - 1]) + - vt0 / params.wmm[id - 1] * params.dens[id - 1] + + vtm / params.wmm[id - 2] * params.dens[id - 2]; +} + +// ============================================================================ +// 测试 +// ============================================================================ + +#[cfg(test)] +mod tests { + use super::*; + + fn create_test_params() -> BheParams { + let mut params = BheParams::default(); + params.id = 1; + params.dims = ModelDims { + nfreqe: 10, + nd: 5, + nlvexp: 3, + }; + params.matkey = MatKey { + nn: 20, + nn0: 20, + inhe: 10, + inre: 11, + inpc: 12, + inse: 14, + inzd: 0, + inmp: 0, + ndre: 5, + }; + params.ctrl = InputControl { + ibche: 0, + ifixde: 0, + ifprad: 1, + pgas0: 0.0, + qgrav: 1.0, + }; + + // 设置简单的测试值 + params.temp[0] = 10000.0; + params.dens[0] = 1e12; + params.totn[0] = 1e12; + params.elec[0] = 1e10; + params.wmm[0] = 1.0; + params.dm[0] = 1e-4; + params.vturb[0] = 5e5; + params.zd[0] = 1e8; + + for i in 0..10 { + params.w[i] = 1.0; + params.ijfr[i] = i; + params.fh[i] = 0.5; + params.hextrd[i] = 0.0; + params.rad0[i] = 1e10; + params.abso0[i] = 1e-8; + params.dabt0[i] = 1e-10; + params.dabn0[i] = 1e-10; + params.wdep0[i] = 1.0; + } + + for i in 0..3 { + for j in 0..10 { + params.drch0[i][j] = 1e-12; + } + params.heip[i][0] = 0.0; + params.heipp[i][0] = 0.0; + } + + params.heit[0] = 0.0; + params.hein[0] = 0.0; + params.heitp[0] = 0.0; + params.heinp[0] = 0.0; + params.fprd[0] = 0.0; + params.psi0[20] = 1e12; // nhe index + + params + } + + #[test] + fn test_bhe_fixed_density() { + let mut params = create_test_params(); + params.ctrl.ifixde = 1; + params.ctrl.ifprad = 0; + + let mut state = BheState::new(); + bhe(¶ms, &mut state); + + let nhe = params.dims.nfreqe + params.matkey.inhe as usize; + let npc = params.dims.nfreqe + params.matkey.inpc as usize; + + assert!((state.b[nhe][nhe] - UN).abs() < 1e-10); + assert!((state.b[nhe][npc] - (-UN)).abs() < 1e-10); + } + + #[test] + fn test_bhe_upper_boundary() { + let params = create_test_params(); + let mut state = BheState::new(); + bhe(¶ms, &mut state); + + let nhe = params.dims.nfreqe + params.matkey.inhe as usize; + + // 检查矩阵元素被填充 + assert!(state.b[nhe][nhe].abs() > 0.0 || state.vecl[nhe].abs() > 0.0); + } + + #[test] + fn test_bhed_simple() { + let params = create_test_params(); + let mut state = BheState::new(); + bhed(¶ms, &mut state); + + let nhe = params.dims.nfreqe + params.matkey.inhe as usize; + + // 检查矩阵元素被填充 + assert!(state.b[nhe][nhe].abs() > 0.0 || state.vecl[nhe].abs() > 0.0); + } + + #[test] + fn test_bhez_simple() { + let params = create_test_params(); + let mut state = BheState::new(); + bhez(¶ms, &mut state); + + let nhe = params.dims.nfreqe + params.matkey.inhe as usize; + + // 检查矩阵元素被填充 + assert!(state.b[nhe][nhe].abs() > 0.0 || state.vecl[nhe].abs() > 0.0); + } + + #[test] + fn test_erfcx() { + // 测试 erfcx 函数 + let x = 1.0; + let result = erfcx(x); + assert!(result > 0.0); + assert!(result < 2.0); + } +} diff --git a/src/math/compt0.rs b/src/math/compt0.rs new file mode 100644 index 0000000..24fdc0f --- /dev/null +++ b/src/math/compt0.rs @@ -0,0 +1,482 @@ +//! Compton 散射源函数辅助量计算。 +//! +//! 重构自 TLUSTY `compt0.f` +//! +//! 计算 Compton 散射源函数的辅助量 COMPA, COMPB, COMPC, COMPD, COMPE, COMPS。 + +use crate::state::constants::{MDEPTH, MFREQ, TWO, UN}; + +// ============================================================================ +// 常量 +// ============================================================================ + +/// 频率转换常数 XCON = 8.0935e-21 +const XCON: f64 = 8.0935e-21; +/// 温度转换常数 YCON = 1.68638e-10 +const YCON: f64 = 1.68638e-10; + +// ============================================================================ +// 辅助数组 (对应 COMMON /auxcbc/) +// ============================================================================ + +/// Compton 散射导数辅助数组。 +/// 对应 COMMON /auxcbc/ +#[derive(Debug, Clone, Default)] +pub struct AuxCbc { + /// CDER1M(MDEPTH) - 频率导数 (前) + pub cden1m: Vec, + /// CDER10(MDEPTH) - 频率导数 (当前) + pub cden10: Vec, + /// CDER2M(MDEPTH) - 二阶频率导数 (前) + pub cden2m: Vec, + /// CDER20(MDEPTH) - 二阶频率导数 (当前) + pub cden20: Vec, +} + +impl AuxCbc { + pub fn new() -> Self { + Self { + cden1m: vec![0.0; MDEPTH], + cden10: vec![0.0; MDEPTH], + cden2m: vec![0.0; MDEPTH], + cden20: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// COMPT0 参数结构体 +// ============================================================================ + +/// COMPT0 输入参数。 +#[derive(Debug, Clone)] +pub struct Compt0Params { + /// 频率索引 IJ (1-indexed) + pub ij: usize, + /// 深度索引 ID (1-indexed) + pub id: usize, + /// 吸收系数 + pub ab: f64, + + /// 总频率点数 + pub nfreq: usize, + + // 频率相关数组 [MFREQ] + pub freq: Vec, + pub ijorig: Vec, + pub kij: Vec, + pub dlnfr: Vec, + pub delj: Vec>, + pub bnus: Vec, + pub sigec: Vec, + + // 深度相关数组 [MDEPTH] + pub temp: Vec, + pub elec: Vec, + + // 辐射场 [MFREQ × MDEPTH] + pub rad: Vec>, + + // Compton 控制参数 + /// Compton 密度导数标志 (0=禁用) + pub icomde: i32, + /// Compton 源函数标志 (0=禁用) + pub icomst: i32, + /// Compton 高阶项标志 + pub ichcoo: i32, + /// Compton 模式 (1=标准, 2=无非对角项, 3=全禁用) + pub icompt: i32, + + /// 汤姆逊散射截面 + pub sige: f64, + + // 可变导数数组 (CDER1M, CDER10, CDER1P, CDER2M, CDER20, CDER2P) + /// CDER1M(IJI) - 前频率导数 + pub cder1m: Vec, + /// CDER10(IJI) - 当前频率导数 + pub cder10: Vec, + /// CDER1P(IJI) - 后频率导数 + pub cder1p: Vec, + /// CDER2M(IJI) - 前二阶导数 + pub cder2m: Vec, + /// CDER20(IJI) - 当前二阶导数 + pub cder20: Vec, + /// CDER2P(IJI) - 后二阶导数 + pub cder2p: Vec, +} + +impl Default for Compt0Params { + fn default() -> Self { + Self { + ij: 1, + id: 1, + ab: 1.0, + nfreq: 1, + freq: vec![0.0; MFREQ], + ijorig: vec![0; MFREQ], + kij: vec![0; MFREQ], + dlnfr: vec![0.0; MFREQ], + delj: vec![vec![0.0; MDEPTH]; MFREQ], + bnus: vec![0.0; MFREQ], + sigec: vec![0.0; MFREQ], + temp: vec![0.0; MDEPTH], + elec: vec![0.0; MDEPTH], + rad: vec![vec![0.0; MDEPTH]; MFREQ], + icomde: 0, + icomst: 0, + ichcoo: 0, + icompt: 1, + sige: 6.6516e-25, // 汤姆逊散射截面 + cder1m: vec![0.0; MFREQ], + cder10: vec![0.0; MFREQ], + cder1p: vec![0.0; MFREQ], + cder2m: vec![0.0; MFREQ], + cder20: vec![0.0; MFREQ], + cder2p: vec![0.0; MFREQ], + } + } +} + +/// COMPT0 输出结果。 +#[derive(Debug, Clone, Default)] +pub struct Compt0Result { + /// COMPA - 前频率导数系数 + pub compa: f64, + /// COMPB - 当前频率导数系数 + pub compb: f64, + /// COMPC - 后频率导数系数 + pub compc: f64, + /// COMPD - 密度导数系数 + pub compd: f64, + /// COMPE - 发射系数 + pub compe: f64, + /// COMPS - 源函数系数 + pub comps: f64, +} + +// ============================================================================ +// COMPT0 主函数 +// ============================================================================ + +/// 计算 Compton 散射源函数的辅助量。 +/// +/// # 参数 +/// +/// * `params` - 输入参数 +/// +/// # 返回值 +/// +/// 返回 Compt0Result 包含 COMPA, COMPB, COMPC, COMPD, COMPE, COMPS +/// +/// # Fortran 索引说明 +/// +/// - IJ, ID, IJI 都是 1-indexed +/// - Rust 中使用 0-indexed，需要转换 +pub fn compt0(params: &mut Compt0Params) -> Compt0Result { + let mut result = Compt0Result::default(); + + // IJI = NFREQ - KIJ(IJ) + 1 + // Fortran 1-indexed: KIJ(IJ) → Rust: kij[ij-1] + let iji = params.nfreq - params.kij[params.ij - 1] + 1; + + // 如果 IJI = 1，所有输出为 0 + if iji == 1 { + return result; + } + + let ij_idx = params.ij - 1; // 0-indexed + let id_idx = params.id - 1; // 0-indexed + let iji_idx = iji - 1; // 0-indexed + + // FR = FREQ(IJ) + let fr = params.freq[ij_idx]; + // FRP = FREQ(IJORIG(IJI+1)) + let frp = params.freq[params.ijorig[iji_idx + 1] - 1]; + // FRM = FREQ(IJORIG(IJI-1)) + let frm = params.freq[params.ijorig[iji_idx - 1] - 1]; + + let xcomp = fr * XCON; + let e2 = YCON * params.temp[id_idx]; + let e1 = xcomp - 3.0 * e2; + + // DEL0 = TWO / (DLNFR(IJI) + DLNFR(IJI-1)) + let del0 = TWO / (params.dlnfr[iji_idx] + params.dlnfr[iji_idx - 1]); + + // 计算导数系数 + // Fortran: CDER1P(IJI) = (UN - DELJ(IJI, ID)) * DEL0 + // Rust: cder1p[iji_idx] = (1.0 - delj[iji_idx][id_idx]) * del0 + params.cder1p[iji_idx] = (UN - params.delj[iji_idx][id_idx]) * del0; + // Fortran: CDER1M(IJI) = -DELJ(IJI-1, ID) * DEL0 + params.cder1m[iji_idx] = -params.delj[iji_idx - 1][id_idx] * del0; + // Fortran: CDER10(IJI) = -DEL0 * (UN - DELJ(IJI-1, ID) - DELJ(IJI, ID)) + params.cder10[iji_idx] = -del0 * (UN - params.delj[iji_idx - 1][id_idx] - params.delj[iji_idx][id_idx]); + + // SS0 = ELEC(ID) * SIGE / AB + let ss0 = params.elec[id_idx] * params.sige / params.ab; + + // 临时变量 + let mut compu = 0.0; + let mut compv = 0.0; + let mut cbs = 0.0; + + if params.ichcoo == 0 { + // 标准模式 + params.cder10[iji_idx] = -params.cder1m[iji_idx] - params.cder1p[iji_idx]; + + result.compa = ss0 * (e1 * params.cder1m[iji_idx] + e2 * params.cder2m[iji_idx]); + result.compb = ss0 + * (UN - xcomp - params.sigec[ij_idx] / params.sige + e1 * params.cder10[iji_idx] + + e2 * params.cder20[iji_idx]); + result.compc = ss0 * (e1 * params.cder1p[iji_idx] + e2 * params.cder2p[iji_idx]); + } else { + // 高阶模式 + // EPSNU = (AB - ELEC(ID) * SIGEC(IJ)) / AB + let epsnu = (params.ab - params.elec[id_idx] * params.sigec[ij_idx]) / params.ab; + + // ZXXP, ZXX0, ZXXM + let zxxp = XCON * frp + 0.5 * params.bnus[iji_idx + 1] * params.rad[iji_idx + 1][id_idx] + - 3.0 * e2; + let zxx0 = xcomp + 0.5 * params.bnus[iji_idx] * params.rad[iji_idx][id_idx] - 3.0 * e2; + let zxxm = XCON * frm + 0.5 * params.bnus[iji_idx - 1] * params.rad[iji_idx - 1][id_idx] + - 3.0 * e2; + + let zxxp12 = ((UN - params.delj[iji_idx][id_idx]) * zxxp + + params.delj[iji_idx][id_idx] * zxx0) + * del0; + let zxxm12 = ((UN - params.delj[iji_idx - 1][id_idx]) * zxx0 + + params.delj[iji_idx - 1][id_idx] * zxxm) + * del0; + + result.compa = ss0 * (-params.delj[iji_idx - 1][id_idx] * zxxm12 + e2 * params.cder2m[iji_idx]); + result.compc = ss0 + * ((UN - params.delj[iji_idx][id_idx]) * zxxp12 + e2 * params.cder2p[iji_idx]); + result.compb = ss0 + * (params.delj[iji_idx][id_idx] * zxxp12 + - (UN - params.delj[iji_idx - 1][id_idx]) * zxxm12 + + e2 * params.cder20[iji_idx] + - params.sigec[ij_idx] / params.sige) + - epsnu + + 1.0; + result.compe = 0.0; + } + + // COMPD = (-3 * CDER10(IJI) + CDER20(IJI)) * RAD(IJI, ID) + result.compd = + (-3.0 * params.cder10[iji_idx] + params.cder20[iji_idx]) * params.rad[iji_idx][id_idx]; + + // 如果 ICOMDE = 0，禁用密度导数项 + if params.icomde == 0 { + result.compa = 0.0; + result.compc = 0.0; + result.compb = 0.0; + } + + // X0 = SS0 * BNUS(IJI) + let x0 = ss0 * params.bnus[iji_idx]; + + // 如果 ICOMST = 0，禁用源函数项 + let x0 = if params.icomst == 0 { 0.0 } else { x0 }; + + if params.ichcoo == 0 { + result.compe = x0 * (params.cder10[iji_idx] - UN); + compu = x0 * params.cder1m[iji_idx]; + compv = x0 * params.cder1p[iji_idx]; + cbs = result.compe * params.rad[iji_idx][id_idx]; + result.compe = cbs; + } + + result.comps = result.compb * params.rad[iji_idx][id_idx]; + + // IJI > 1 时的额外项 + if iji > 1 { + if params.ichcoo == 0 { + cbs += compu * params.rad[iji_idx - 1][id_idx]; + } + result.comps += result.compa * params.rad[iji_idx - 1][id_idx]; + result.compd += + (-3.0 * params.cder1m[iji_idx] + params.cder2m[iji_idx]) * params.rad[iji_idx - 1][id_idx]; + } + + // IJI < NFREQ 时的额外项 + if iji < params.nfreq { + if params.ichcoo == 0 { + cbs += compv * params.rad[iji_idx + 1][id_idx]; + } + result.comps += result.compc * params.rad[iji_idx + 1][id_idx]; + result.compd += + (-3.0 * params.cder1p[iji_idx] + params.cder2p[iji_idx]) * params.rad[iji_idx + 1][id_idx]; + } + + if params.ichcoo == 0 { + result.compb += cbs; + result.compa += compu * params.rad[iji_idx][id_idx]; + result.compc += compv * params.rad[iji_idx][id_idx]; + result.comps += cbs * params.rad[iji_idx][id_idx]; + } + + result.compd *= ss0 * YCON; + + // 如果 ICOMDE = 0，禁用密度导数 + if params.icomde == 0 { + result.compd = 0.0; + } + + // ICOMPT = 2 模式：无非对角强度项 + if params.icompt == 2 { + if iji > 1 { + result.compb += result.compa * params.rad[iji_idx - 1][id_idx]; + } + if iji < params.nfreq { + result.compb += result.compc * params.rad[iji_idx + 1][id_idx]; + } + result.compa = 0.0; + result.compc = 0.0; + } else if params.icompt == 3 { + // ICOMPT = 3 模式：全禁用 + result.compa = 0.0; + result.compb = 0.0; + result.compc = 0.0; + } + + result +} + +// ============================================================================ +// 测试 +// ============================================================================ + +#[cfg(test)] +mod tests { + use super::*; + + fn create_test_params() -> Compt0Params { + let mut params = Compt0Params::default(); + params.ij = 5; + params.id = 1; + params.ab = 1e-8; + params.nfreq = 100; + + // 设置简单的测试值 + params.temp[0] = 10000.0; + params.elec[0] = 1e12; + + // 设置 KIJ 映射 + for i in 0..100 { + params.kij[i] = 100 - i; // 简单的反向映射 + params.ijorig[i] = i + 1; + params.freq[i] = 1e14 * (i + 1) as f64; + params.dlnfr[i] = 0.1; + params.bnus[i] = 1e-10; + params.sigec[i] = 0.0; + params.delj[i][0] = 0.5; + + // 初始化导数数组 + params.cder1m[i] = 0.0; + params.cder10[i] = 0.0; + params.cder1p[i] = 0.0; + params.cder2m[i] = 0.0; + params.cder20[i] = 0.0; + params.cder2p[i] = 0.0; + + // 初始化辐射场 + params.rad[i][0] = 1e10; + } + + params + } + + #[test] + fn test_compt0_iji_equals_1() { + let mut params = Compt0Params::default(); + // IJI = NFREQ - KIJ(IJ) + 1 + // 当 kij[i] = 100 - i 时: + // ij = 1 → kij[0] = 100 → iji = 100 - 100 + 1 = 1 + params.ij = 1; + params.nfreq = 100; + for i in 0..100 { + params.kij[i] = 100 - i; + } + + let result = compt0(&mut params); + + // 当 IJI = 1 时，所有输出应为 0 + assert!((result.compa).abs() < 1e-15); + assert!((result.compb).abs() < 1e-15); + assert!((result.compc).abs() < 1e-15); + assert!((result.compd).abs() < 1e-15); + assert!((result.compe).abs() < 1e-15); + assert!((result.comps).abs() < 1e-15); + } + + #[test] + fn test_compt0_basic() { + let mut params = create_test_params(); + params.ichcoo = 0; + params.icomde = 1; + params.icomst = 1; + params.icompt = 1; + + let result = compt0(&mut params); + + // 检查结果有限 + assert!(result.compa.is_finite()); + assert!(result.compb.is_finite()); + assert!(result.compc.is_finite()); + assert!(result.compd.is_finite()); + assert!(result.compe.is_finite()); + assert!(result.comps.is_finite()); + } + + #[test] + fn test_compt0_icomde_zero() { + let mut params = create_test_params(); + params.icomde = 0; // 禁用密度导数 + + let result = compt0(&mut params); + + // ICOMDE = 0 时，COMPA, COMPB, COMPC, COMPD 应为 0 + assert!((result.compa).abs() < 1e-15); + assert!((result.compb).abs() < 1e-15); + assert!((result.compc).abs() < 1e-15); + assert!((result.compd).abs() < 1e-15); + } + + #[test] + fn test_compt0_icompt_3() { + let mut params = create_test_params(); + params.icomde = 1; + params.icompt = 3; // 全禁用模式 + + let result = compt0(&mut params); + + // ICOMPT = 3 时，COMPA, COMPB, COMPC 应为 0 + assert!((result.compa).abs() < 1e-15); + assert!((result.compb).abs() < 1e-15); + assert!((result.compc).abs() < 1e-15); + } + + #[test] + fn test_compt0_high_order_mode() { + let mut params = create_test_params(); + params.ichcoo = 1; // 高阶模式 + params.icomde = 1; + params.icomst = 1; + + let result = compt0(&mut params); + + // 检查结果有限 + assert!(result.compa.is_finite()); + assert!(result.compb.is_finite()); + assert!(result.compc.is_finite()); + assert!(result.compd.is_finite()); + assert!(result.compe.is_finite()); + assert!(result.comps.is_finite()); + } + + #[test] + fn test_constants() { + // 验证常量 + assert!((XCON - 8.0935e-21).abs() < 1e-30); + assert!((YCON - 1.68638e-10).abs() < 1e-20); + } +} diff --git a/src/math/comset.rs b/src/math/comset.rs new file mode 100644 index 0000000..fb17725 --- /dev/null +++ b/src/math/comset.rs @@ -0,0 +1,486 @@ +//! Compton 散射参数设置。 +//! +//! 重构自 TLUSTY `comset.f`。 +//! +//! 设置 Compton 散射所需的频率相关参数： +//! - 导数系数 CDER1M, CDER10, CDER1P, CDER2M, CDER20, CDER2P +//! - 插值系数 DELJ +//! - Klein-Nishina 散射截面 SIGEC + +use crate::state::constants::{BN, HALF, HK, MDEPTH, MFREQ, SIGE, UN}; + +// ============================================================================ +// 常量 +// ============================================================================ + +/// 频率转换常数 XCON = 8.0935e-21 +const XCON: f64 = 8.0935e-21; +/// 温度转换常数 YCON = 1.68638e-10 +const YCON: f64 = 1.68638e-10; +/// 频率单位转换 T15 = 1e-15 +const T15: f64 = 1e-15; + +// ============================================================================ +// COMSET 参数结构体 +// ============================================================================ + +/// COMSET 输入参数。 +#[derive(Debug, Clone)] +pub struct ComsetParams { + /// 频率点数 + pub nfreq: usize, + /// 深度点数 + pub nd: usize, + + /// 频率数组 [MFREQ] (1-indexed 访问) + pub freq: Vec, + /// 频率索引映射 KIJ [MFREQ] + pub kij: Vec, + /// 温度数组 [MDEPTH] + pub temp: Vec, + + // 控制参数 + /// Compton 模式 (≤0=禁用) + pub icompt: i32, + /// Compton 高阶项标志 + pub ichcoo: i32, + /// Klein-Nishina 截面标志 (0=一阶近似, 1=完整公式) + pub knish: i32, +} + +impl Default for ComsetParams { + fn default() -> Self { + Self { + nfreq: 1, + nd: 1, + freq: vec![0.0; MFREQ], + kij: vec![1; MFREQ], + temp: vec![0.0; MDEPTH], + icompt: 0, + ichcoo: 0, + knish: 0, + } + } +} + +/// COMSET 输出结果。 +#[derive(Debug, Clone, Default)] +pub struct ComsetResult { + /// 频率索引映射 IJORIG [MFREQ] + pub ijorig: Vec, + /// 重排后的频率 FREQI [MFREQ] + pub freqi: Vec, + /// Planck 加权因子 BNUS [MFREQ] + pub bnus: Vec, + /// 对数频率间隔 DLNFR [MFREQ] + pub dlnfr: Vec, + /// 插值系数 DELJ [MFREQ × MDEPTH] + pub delj: Vec>, + /// Klein-Nishina 散射截面 SIGEC [MFREQ] + pub sigec: Vec, + + // 导数系数 [MFREQ] + /// 前频率导数 CDER1M + pub cder1m: Vec, + /// 当前频率导数 CDER10 + pub cder10: Vec, + /// 后频率导数 CDER1P + pub cder1p: Vec, + /// 前二阶导数 CDER2M + pub cder2m: Vec, + /// 当前二阶导数 CDER20 + pub cder20: Vec, + /// 后二阶导数 CDER2P + pub cder2p: Vec, +} + +impl ComsetResult { + pub fn new() -> Self { + Self { + ijorig: vec![0; MFREQ], + freqi: vec![0.0; MFREQ], + bnus: vec![0.0; MFREQ], + dlnfr: vec![0.0; MFREQ], + delj: vec![vec![0.0; MDEPTH]; MFREQ], + sigec: vec![0.0; MFREQ], + cder1m: vec![0.0; MFREQ], + cder10: vec![0.0; MFREQ], + cder1p: vec![0.0; MFREQ], + cder2m: vec![0.0; MFREQ], + cder20: vec![0.0; MFREQ], + cder2p: vec![0.0; MFREQ], + } + } +} + +// ============================================================================ +// COMSET 主函数 +// ============================================================================ + +/// 设置 Compton 散射参数。 +/// +/// # 参数 +/// +/// * `params` - 输入参数 +/// +/// # 返回值 +/// +/// 返回 ComsetResult 包含所有计算结果 +/// +/// # 说明 +/// +/// 此函数设置 Compton 散射所需的频率相关参数： +/// 1. 重排频率索引 (IJORIG) +/// 2. 计算 Planck 加权因子 (BNUS) +/// 3. 计算对数频率间隔 (DLNFR) +/// 4. 计算二阶导数系数 (CDER2*) +/// 5. 计算插值系数 (DELJ) +/// 6. 计算 Klein-Nishina 散射截面 (SIGEC) +pub fn comset(params: &ComsetParams) -> ComsetResult { + let mut result = ComsetResult::new(); + + // 如果 ICOMPT ≤ 0，跳过大部分计算 + if params.icompt <= 0 { + // 只计算 SIGEC + compute_sigec(params, &mut result); + return result; + } + + // ======================================================================== + // 频率相关通用参数 + // ======================================================================== + for ij in 1..=params.nfreq { + // 初始化导数系数 + result.cder10[ij - 1] = 0.0; + result.cder1p[ij - 1] = 0.0; + result.cder1m[ij - 1] = 0.0; + result.cder20[ij - 1] = 0.0; + result.cder2p[ij - 1] = 0.0; + result.cder2m[ij - 1] = 0.0; + + // IJI = NFREQ - KIJ(IJ) + 1 + let iji = params.nfreq - params.kij[ij - 1] + 1; + + // IJORIG(IJI) = IJ + result.ijorig[iji - 1] = ij; + + // FREQI(IJI) = FREQ(IJ) + result.freqi[iji - 1] = params.freq[ij - 1]; + + // FR = FREQI(IJI) + let fr = result.freqi[iji - 1]; + + // BNUS(IJI) = TWO*XCON*FR/(BN*(FR*T15)**3) + let fr_t15 = fr * T15; + result.bnus[iji - 1] = 2.0 * XCON * fr / (BN * fr_t15 * fr_t15 * fr_t15); + } + + // ======================================================================== + // 计算对数频率间隔和二阶导数系数 + // ======================================================================== + // IJ = 1 + result.dlnfr[0] = (result.freqi[1] / result.freqi[0]).ln(); + + for ij in 2..params.nfreq { + // DLNFR(IJ) = LOG(FREQI(IJ+1)/FREQI(IJ)) + result.dlnfr[ij - 1] = (result.freqi[ij] / result.freqi[ij - 1]).ln(); + + let delp = result.dlnfr[ij - 1]; + let delm = result.dlnfr[ij - 2]; + let del0 = delp + delm; + let cd0 = 2.0 / del0; + + // CDER2M(IJ) = CD0/DELM + result.cder2m[ij - 1] = cd0 / delm; + // CDER2P(IJ) = CD0/DELP + result.cder2p[ij - 1] = cd0 / delp; + // CDER20(IJ) = -CDER2M(IJ) - CDER2P(IJ) + result.cder20[ij - 1] = -result.cder2m[ij - 1] - result.cder2p[ij - 1]; + } + + // ======================================================================== + // 计算插值系数 DELJ + // ======================================================================== + for ij in 1..params.nfreq { + let frj0 = result.freqi[ij - 1]; + let frjp = result.freqi[ij]; + let frz = (frj0 * frjp).sqrt(); + + for id in 1..=params.nd { + // 避免上溢/下溢 + let fjb0 = if HK * frj0 / params.temp[id - 1] < 200.0 { + UN / ((HK * frj0 / params.temp[id - 1]).exp() - UN) + } else { + 0.0 + }; + + let fjbp = if HK * frjp / params.temp[id - 1] < 200.0 { + UN / ((HK * frjp / params.temp[id - 1]).exp() - UN) + } else { + 0.0 + }; + + let fjz0 = fjb0 * (BN * (frj0 * T15).powi(3)); + let fjzp = fjbp * (BN * (frjp * T15).powi(3)); + + let (aa, bb, cc) = if params.ichcoo == 0 { + // 标准模式 + let zj0 = HK * frz / params.temp[id - 1]; + let dfjz = fjz0 - fjzp; + let dfjb = fjb0 - fjbp; + let fzz = UN + fjbp - 3.0 / zj0; + + let aa = dfjz * dfjb; + let bb = dfjz * fzz + fjzp * dfjb; + let cc = fjzp * fzz - dfjz / result.dlnfr[ij - 1] / zj0; + + (aa, bb, cc) + } else { + // 高阶模式 + let e2 = YCON * params.temp[id - 1]; + let zxxp = XCON * frjp * (UN + fjbp) - 3.0 * e2; + let zxx0 = XCON * frj0 * (UN + fjb0) - 3.0 * e2; + let dzxx = zxx0 - zxxp; + let dfjb = fjb0 - fjbp; + let dfjz = fjz0 - fjzp; + + let aa = dfjz * dzxx; + let bb = dfjz * zxxp + fjzp * dzxx; + let cc = fjzp * zxxp - e2 * dfjz / result.dlnfr[ij - 1]; + + (aa, bb, cc) + }; + + // 求解二次方程 AA*XX1² + BB*XX1 + CC = 0 + let xx1 = if aa.abs() == 0.0 && bb.abs() == 0.0 { + 0.0 + } else if aa.abs() < 1e-7 * bb.abs() { + -cc / bb + } else { + let dd = bb * bb - 4.0 * aa * cc; + let dd = if dd < 0.0 { 0.0 } else { dd }; + let dd = dd.sqrt(); + + let xx1 = (dd - bb) * HALF / aa; + + if params.ichcoo > 0 { + let xx2 = -(dd + bb) * HALF / aa; + let dxx1 = (xx1 - HALF).abs(); + let dxx2 = (xx2 - HALF).abs(); + + let xx1 = if dxx2 < dxx1 { xx2 } else { xx1 }; + if xx1 > 1.0 || xx1 < 0.0 { + HALF + } else { + xx1 + } + } else { + xx1 + } + }; + + result.delj[ij - 1][id - 1] = xx1; + } + } + + // ======================================================================== + // 计算 Klein-Nishina 散射截面 SIGEC + // ======================================================================== + compute_sigec(params, &mut result); + + result +} + +/// 计算 Klein-Nishina 散射截面。 +fn compute_sigec(params: &ComsetParams, result: &mut ComsetResult) { + for ij in 1..=params.nfreq { + if params.knish == 0 { + // 一阶近似 + result.sigec[ij - 1] = SIGE * (UN - 2.0 * params.freq[ij - 1] * XCON); + } else { + // 完整 Klein-Nishina 截面 (Rybicki & Lightman 1975) + let xf = XCON * params.freq[ij - 1]; + + if xf < 0.1 { + // 小 x 展开式 + result.sigec[ij - 1] = SIGE + * (1.0 + - xf + * (2.0 + - xf + * (26.0 / 5.0 + - xf + * (13.3 + - xf + * (1144.0 / 35.0 + - xf + * (544.0 / 7.0 + - xf + * (3784.0 / 21.0 + - xf + * (6148.0 / 15.0 + - xf + * (151552.0 + / 165.0 + - xf + * 111872.0 + / 55.0))))))))); + } else if xf > 1e3 { + // 大 x 渐近式 + result.sigec[ij - 1] = SIGE * 3.0 / 8.0 / xf * ((2.0 * xf).ln() + 0.5); + } else { + // 完整公式 + let xf1 = xf + 1.0; + let xf2 = 2.0 * xf + 1.0; + result.sigec[ij - 1] = SIGE + * 0.75 + * (xf1 / (xf * xf * xf) * (2.0 * xf * xf1 / xf2 - (xf2).ln()) + + 0.5 * (xf2).ln() / xf + - (1.0 + 3.0 * xf) / (xf2 * xf2)); + } + } + } +} + +// ============================================================================ +// 测试 +// ============================================================================ + +#[cfg(test)] +mod tests { + use super::*; + + fn create_test_params() -> ComsetParams { + let mut params = ComsetParams::default(); + params.nfreq = 10; + params.nd = 5; + params.icompt = 1; + params.ichcoo = 0; + params.knish = 0; + + // 设置频率 (递增) + for i in 0..10 { + params.freq[i] = 1e14 * (i + 1) as f64; + // KIJ 是反向映射 + params.kij[i] = 10 - i; + } + + // 设置温度 + for i in 0..5 { + params.temp[i] = 10000.0 + i as f64 * 1000.0; + } + + params + } + + #[test] + fn test_comset_icompt_zero() { + let mut params = ComsetParams::default(); + params.nfreq = 5; + params.icompt = 0; // 禁用 + params.knish = 0; + + for i in 0..5 { + params.freq[i] = 1e14 * (i + 1) as f64; + params.kij[i] = 5 - i; + } + + let result = comset(¶ms); + + // 当 ICOMPT = 0 时，只计算 SIGEC + // 检查 SIGEC 有限 + for i in 0..params.nfreq { + assert!(result.sigec[i].is_finite()); + } + } + + #[test] + fn test_comset_basic() { + let params = create_test_params(); + let result = comset(¶ms); + + // 检查 IJORIG 映射 (只检查前 nfreq 个元素) + for i in 0..params.nfreq { + assert!(result.ijorig[i] >= 1 && result.ijorig[i] <= params.nfreq); + } + + // 检查 BNUS 有限 + for i in 0..params.nfreq { + assert!(result.bnus[i].is_finite()); + } + + // 检查 DLNFR 正数 + for i in 0..params.nfreq - 1 { + assert!(result.dlnfr[i] > 0.0); + } + + // 检查 DELJ 在 [0, 1] 范围内 + for ij in 0..params.nfreq - 1 { + for id in 0..params.nd { + assert!(result.delj[ij][id] >= 0.0 && result.delj[ij][id] <= 1.0); + } + } + + // 检查 SIGEC 有限 + for i in 0..params.nfreq { + assert!(result.sigec[i].is_finite()); + } + } + + #[test] + fn test_comset_high_order_mode() { + let mut params = create_test_params(); + params.ichcoo = 1; // 高阶模式 + + let result = comset(¶ms); + + // 检查结果有限 + for i in 0..params.nfreq { + assert!(result.bnus[i].is_finite()); + assert!(result.sigec[i].is_finite()); + } + } + + #[test] + fn test_comset_klein_nishina() { + let mut params = create_test_params(); + params.knish = 1; // 完整 Klein-Nishina + + let result = comset(¶ms); + + // 检查 SIGEC 有限且为正 + for i in 0..params.nfreq { + assert!(result.sigec[i].is_finite()); + assert!(result.sigec[i] > 0.0); + } + } + + #[test] + fn test_comset_sigec_limits() { + let mut params = ComsetParams::default(); + params.nfreq = 3; + params.knish = 1; + + // 低频 (xf < 0.1) + params.freq[0] = 1e12; // xf ≈ 8e-9 + // 中频 (0.1 < xf < 1000) + params.freq[1] = 1e16; // xf ≈ 0.08 + // 高频 (xf > 1000) + params.freq[2] = 1e24; // xf ≈ 8e3 + + let result = comset(¶ms); + + // 所有 SIGEC 应为正且有限 + for i in 0..3 { + assert!(result.sigec[i] > 0.0); + assert!(result.sigec[i].is_finite()); + } + } + + #[test] + fn test_constants() { + assert!((XCON - 8.0935e-21).abs() < 1e-30); + assert!((YCON - 1.68638e-10).abs() < 1e-20); + assert!((T15 - 1e-15).abs() < 1e-20); + } +} diff --git a/src/math/ghydop.rs b/src/math/ghydop.rs new file mode 100644 index 0000000..7defda3 --- /dev/null +++ b/src/math/ghydop.rs @@ -0,0 +1,404 @@ +//! 氢不透明度计算（Gomez 表）。 +//! +//! 重构自 TLUSTY `ghydop.f`。 +//! +//! 从 Gomez 表计算氢的谱线和伪连续谱不透明度。 + +use crate::state::constants::{MDEPTH, MFHTAB, MFREQ, MTABEH, MTABTH, UN}; + +// ============================================================================ +// 常量 +// ============================================================================ + +/// 转换因子：0.0265 * 4.1347e-15 +const OPAC_FACTOR: f64 = 0.0265 * 4.1347e-15; + +// ============================================================================ +// GHYDOP 参数结构体 +// ============================================================================ + +/// GHYDOP 输入参数。 +#[derive(Debug, Clone)] +pub struct GhydopParams { + /// 频率索引 IJ (1-indexed) + pub ij: usize, + + /// 深度点数 + pub nd: usize, + + // 模型变量 [MDEPTH] + /// 电子密度 (cm⁻³) + pub elec: Vec, + /// 温度 (K) + pub temp: Vec, + /// 粒子数分布 [能级 × 深度] + pub popul: Vec>, + /// 吸收系数 [MDEPTH] + pub abso1: Vec, + /// 发射系数 [MDEPTH] + pub emis1: Vec, + /// 普朗克函数 × XKF [MDEPTH] + pub xkfb: Vec, + /// 1 - XKF [MDEPTH] + pub xkf1: Vec, + + // 频率 [MFREQ] + pub freq: Vec, + + // 原子数据 + /// 氢离子索引 + pub ielh: usize, + /// 氢第一能级索引 [MION] + pub nfirst: Vec, + /// 统计权重 [MLEVEL] + pub g: Vec, + + // Gomez 表参数 + /// 氢 Gomez 表标志 (0=禁用) + pub ihgom: i32, + /// 频率插值索引 [MFREQ] + pub jgint: Vec, + /// 氢 Gomez 表电子密度限制 + pub hglim: f64, + + /// 电子密度表边界 (ln) + pub egtab1: f64, + pub egtab2: f64, + /// 温度表边界 (ln) + pub tgtab1: f64, + pub tgtab2: f64, + + /// Gomez 表电子密度数 + pub nugele: i32, + /// Gomez 表温度数 + pub nugtemp: i32, + + /// 电子密度向量 (ln) [MTABEH] + pub elevec: Vec, + /// 温度向量 (ln) [MTABTH] + pub temvec: Vec, + + /// 氢截面表 (温度 × 电子密度 × 频率) [MTABTH × MTABEH × MFREQ] + pub hydcrs: Vec>>, +} + +impl Default for GhydopParams { + fn default() -> Self { + Self { + ij: 1, + nd: 1, + elec: vec![0.0; MDEPTH], + temp: vec![0.0; MDEPTH], + popul: vec![vec![0.0; MDEPTH]; 100], // 简化 + abso1: vec![0.0; MDEPTH], + emis1: vec![0.0; MDEPTH], + xkfb: vec![0.0; MDEPTH], + xkf1: vec![0.0; MDEPTH], + freq: vec![0.0; MFREQ], + ielh: 1, + nfirst: vec![0; 100], // 简化 + g: vec![0.0; 100], // 简化 + ihgom: 0, + jgint: vec![0; MFREQ], + hglim: 0.0, + egtab1: 0.0, + egtab2: 0.0, + tgtab1: 0.0, + tgtab2: 0.0, + nugele: 0, + nugtemp: 0, + elevec: vec![0.0; MTABEH], + temvec: vec![0.0; MTABTH], + hydcrs: vec![vec![vec![0.0; MFREQ]; MTABEH]; MTABTH], + } + } +} + +/// GHYDOP 输出结果（修改后的吸收/发射系数）。 +#[derive(Debug, Clone, Default)] +pub struct GhydopResult { + /// 更新后的吸收系数 [MDEPTH] + pub abso1: Vec, + /// 更新后的发射系数 [MDEPTH] + pub emis1: Vec, +} + +// ============================================================================ +// GHYDOP 主函数 +// ============================================================================ + +/// 计算氢不透明度（Gomez 表）。 +/// +/// # 参数 +/// +/// * `params` - 输入参数（包含模型状态和 Gomez 表数据） +/// +/// # 返回值 +/// +/// 返回更新后的 `abso1` 和 `emis1` +/// +/// # 说明 +/// +/// 此函数从 Gomez 表计算氢的谱线和伪连续谱不透明度： +/// 1. 如果 `ihgom = 0` 或 `jgint(ij) = 0`，直接返回 +/// 2. 对每个深度点进行双线性插值计算截面 +/// 3. 更新吸收和发射系数 +pub fn ghydop(params: &mut GhydopParams) -> GhydopResult { + let mut result = GhydopResult { + abso1: params.abso1.clone(), + emis1: params.emis1.clone(), + }; + + // 如果 ihgom = 0 或 jgint(ij) = 0，直接返回 + let ij_idx = params.ij - 1; // 0-indexed + if params.ihgom == 0 || params.jgint[ij_idx] == 0 { + return result; + } + + let jf = params.ij; // 保持 1-indexed 用于 hydcrs 访问 + + // 遍历深度点 + for id in 1..=params.nd { + let id_idx = id - 1; // 0-indexed + + // 检查电子密度是否超过限制 + if params.elec[id_idx] < params.hglim { + continue; + } + + // 计算对数电子密度和温度 + let rl = params.elec[id_idx].ln(); + let tl = params.temp[id_idx].ln(); + + // ================================================================ + // 电子密度插值索引 + // ================================================================ + // DELTAR = (RL - EGTAB1) / (EGTAB2 - EGTAB1) * (NUGELE - 1) + let deltar = (rl - params.egtab1) / (params.egtab2 - params.egtab1) + * (params.nugele - 1) as f64; + let jr = (1.0 + deltar.floor()) as i32; + let jr = jr.clamp(1, params.nugele - 1) as usize; + + let r1i = params.elevec[jr - 1]; + let r2i = params.elevec[jr]; + let mut dri = (rl - r1i) / (r2i - r1i); + if jr == 1 { + dri = 0.0; + } + + // ================================================================ + // 温度插值索引 + // ================================================================ + // DELTAT = (TL - TGTAB1) / (TGTAB2 - TGTAB1) * (NUGTEMP - 1) + let deltat = (tl - params.tgtab1) / (params.tgtab2 - params.tgtab1) + * (params.nugtemp - 1) as f64; + let jt = (1.0 + deltat.floor()) as i32; + let jt = jt.clamp(1, params.nugtemp - 1) as usize; + + let t1i = params.temvec[jt - 1]; + let t2i = params.temvec[jt]; + let mut dti = (tl - t1i) / (t2i - t1i); + if jt == 1 { + dti = 0.0; + } + + // ================================================================ + // 双线性插值计算截面 + // ================================================================ + // opr1 = hydcrs(jt, jr, jf) + dti * (hydcrs(jt+1, jr, jf) - hydcrs(jt, jr, jf)) + let opr1 = params.hydcrs[jt - 1][jr - 1][jf - 1] + + dti * (params.hydcrs[jt][jr - 1][jf - 1] - params.hydcrs[jt - 1][jr - 1][jf - 1]); + // opr2 = hydcrs(jt, jr+1, jf) + dti * (hydcrs(jt+1, jr+1, jf) - hydcrs(jt, jr+1, jf)) + let opr2 = params.hydcrs[jt - 1][jr][jf - 1] + + dti * (params.hydcrs[jt][jr][jf - 1] - params.hydcrs[jt - 1][jr][jf - 1]); + let opac = opr1 + dri * (opr2 - opr1); + + // AB = exp(opac) * 0.0265 * 4.1347e-15 + let ab = opac.exp() * OPAC_FACTOR; + + // ================================================================ + // 确定氢能级索引 + // ================================================================ + // if freq(ij) > 8.22013e14 then + // ii = nfirst(ielh) + // else + // ii = nfirst(ielh) + 1 + // end if + let ii = if params.freq[ij_idx] > 8.22013e14 { + params.nfirst[params.ielh] as usize + } else { + (params.nfirst[params.ielh] + 1) as usize + }; + + // ================================================================ + // 计算氢不透明度 + // ================================================================ + // oph = ab * popul(ii, id) * g(ii) + let oph = ab * params.popul[ii - 1][id_idx] * params.g[ii - 1]; + + // abso1(id) = abso1(id) + oph + result.abso1[id_idx] += oph; + // emis1(id) = emis1(id) + oph * xkfb(id) / xkf1(id) + if params.xkf1[id_idx].abs() > 1e-30 { + result.emis1[id_idx] += oph * params.xkfb[id_idx] / params.xkf1[id_idx]; + } + } + + result +} + +// ============================================================================ +// 测试 +// ============================================================================ + +#[cfg(test)] +mod tests { + use super::*; + + fn create_test_params() -> GhydopParams { + let mut params = GhydopParams::default(); + params.ij = 5; + params.nd = 5; + params.ihgom = 1; + params.hglim = 1e10; // 电子密度限制 + params.ielh = 1; + params.nfirst[1] = 1; + params.g[0] = 2.0; // 氢基态统计权重 + params.g[1] = 8.0; // 氢第一激发态 + + // 设置频率 + params.freq[4] = 1e15; // 大于 8.22013e14 + + // 设置 Gomez 表参数 + params.nugele = 10; + params.nugtemp = 10; + params.egtab1 = 20.0; // ln(5e8) + params.egtab2 = 30.0; // ln(1e13) + params.tgtab1 = 8.0; // ln(3000) + params.tgtab2 = 10.0; // ln(22000) + + // 设置电子密度向量 + for i in 0..10 { + params.elevec[i] = params.egtab1 + (params.egtab2 - params.egtab1) * i as f64 / 9.0; + } + + // 设置温度向量 + for i in 0..10 { + params.temvec[i] = params.tgtab1 + (params.tgtab2 - params.tgtab1) * i as f64 / 9.0; + } + + // 设置 jgint + params.jgint[4] = 5; // 非零 + + // 设置电子密度和温度 + for i in 0..5 { + params.elec[i] = 1e11 + i as f64 * 1e10; + params.temp[i] = 10000.0 + i as f64 * 1000.0; + params.popul[0][i] = 1e14; + params.popul[1][i] = 1e12; + params.xkfb[i] = 0.5; + params.xkf1[i] = 0.3; + } + + // 设置氢截面表（简单值） + for it in 0..10 { + for ir in 0..10 { + for kf in 0..MFREQ { + params.hydcrs[it][ir][kf] = -20.0; // 简单的对数截面 + } + } + } + + params + } + + #[test] + fn test_ghydop_disabled() { + let mut params = GhydopParams::default(); + params.ihgom = 0; // 禁用 + + let result = ghydop(&mut params); + + // 禁用时不应修改 + for i in 0..MDEPTH { + assert!((result.abso1[i]).abs() < 1e-30); + assert!((result.emis1[i]).abs() < 1e-30); + } + } + + #[test] + fn test_ghydop_jgint_zero() { + let mut params = GhydopParams::default(); + params.ij = 1; + params.ihgom = 1; + params.jgint[0] = 0; // jgint = 0 + + let result = ghydop(&mut params); + + // jgint = 0 时不应修改 + for i in 0..MDEPTH { + assert!((result.abso1[i]).abs() < 1e-30); + assert!((result.emis1[i]).abs() < 1e-30); + } + } + + #[test] + fn test_ghydop_below_hglim() { + let mut params = GhydopParams::default(); + params.ij = 1; + params.nd = 2; + params.ihgom = 1; + params.jgint[0] = 1; + params.hglim = 1e12; // 高限制 + + // 电子密度低于限制 + params.elec[0] = 1e10; + params.elec[1] = 1e11; + + let result = ghydop(&mut params); + + // 所有电子密度都低于 hglim，不应修改 + for i in 0..MDEPTH { + assert!((result.abso1[i]).abs() < 1e-30); + assert!((result.emis1[i]).abs() < 1e-30); + } + } + + #[test] + fn test_ghydop_basic() { + let mut params = create_test_params(); + + let result = ghydop(&mut params); + + // 检查结果有限 + for i in 0..params.nd { + assert!(result.abso1[i].is_finite()); + assert!(result.emis1[i].is_finite()); + } + + // 应该有非零值（因为 elec > hglim） + let has_nonzero = result.abso1.iter().take(params.nd).any(|&x| x > 0.0); + assert!(has_nonzero); + } + + #[test] + fn test_ghydop_low_frequency() { + let mut params = create_test_params(); + params.freq[4] = 7e14; // 低于 8.22013e14，使用 nfirst + 1 + + let result = ghydop(&mut params); + + // 检查结果有限 + for i in 0..params.nd { + assert!(result.abso1[i].is_finite()); + assert!(result.emis1[i].is_finite()); + } + } + + #[test] + fn test_opac_factor() { + // 验证转换因子 + let expected = 0.0265 * 4.1347e-15; + assert!((OPAC_FACTOR - expected).abs() / expected < 1e-15); + } +} diff --git a/src/math/levgrp.rs b/src/math/levgrp.rs new file mode 100644 index 0000000..e6953f3 --- /dev/null +++ b/src/math/levgrp.rs @@ -0,0 +1,398 @@ +//! 能级分组占据数计算。 +//! +//! 重构自 TLUSTY `levgrp.f`。 +//! +//! 计算能级组的总占据数和相对占据数。 + +use crate::state::constants::{MDEPTH, MLEVEL, MLVEXP}; + +// ============================================================================ +// LEVGRP 参数结构体 +// ============================================================================ + +/// LEVGRP 输入参数。 +#[derive(Debug, Clone)] +pub struct LevgrpParams { + /// 深度索引 ID (1-indexed) + pub id: usize, + + /// 输入模式: + /// - 0: 从 POPUL 读取占据数 + /// - 1: 从 POPP 参数读取占据数 + pub imode: i32, + + /// 能级分组参数数组 [MLEVEL] + /// - 正值: 组长 (主能级) + /// - 负值: 组成员 + /// - 零: 不分组 + pub iical: Vec, + + /// 输入占据数数组 [MLEVEL] (仅 IMODE=1 使用) + pub popp: Vec, + + // 模型参数 + /// 总能级数 + pub nlevel: usize, + /// 显式能级数 + pub nlvexp: usize, + /// 选项标志 (<0 时跳过) + pub ioptab: i32, + + /// 占据数 [MLEVEL × MDEPTH] + pub popul: Vec>, + + /// 总粒子密度 [MDEPTH] + pub dens: Vec, + /// 平均分子量倒数 [MDEPTH] + pub wmm: Vec, + /// 总粒子数 [MDEPTH] + pub ytot: Vec, + /// 原子丰度 [MATOM × MDEPTH] + pub abund: Vec>, + + /// 能级所属原子索引 [MLEVEL] + pub iatm: Vec, + + // 迭代参数 + /// 当前迭代次数 + pub iter: i32, + /// Kantorovich 标志数组 + pub kant: Vec, + /// 加速参数 + pub iacc: i32, + + // 阈值 + /// 零占据数阈值 + pub popzer: f64, +} + +impl Default for LevgrpParams { + fn default() -> Self { + Self { + id: 1, + imode: 0, + iical: vec![0; MLEVEL], + popp: vec![0.0; MLEVEL], + nlevel: 1, + nlvexp: 1, + ioptab: 0, + popul: vec![vec![0.0; MDEPTH]; MLEVEL], + dens: vec![0.0; MDEPTH], + wmm: vec![0.0; MDEPTH], + ytot: vec![0.0; MDEPTH], + abund: vec![vec![0.0; MDEPTH]; 100], // 简化 + iatm: vec![0; MLEVEL], + iter: 0, + kant: vec![0; 100], // 简化 + iacc: 0, + popzer: 1e-30, + } + } +} + +/// LEVGRP 输出结果。 +#[derive(Debug, Clone, Default)] +pub struct LevgrpResult { + /// 能级组占据数 [MLVEXP] + pub popgrp: Vec, + /// 相对占据数 [MLEVEL × MDEPTH] + pub sbpsi: Vec>, + /// 能级组零占据标志 [MLVEXP × MDEPTH] + pub igzero: Vec>, + /// 相对占据数初始值 [MLVEXP × MDEPTH] + pub rpop0: Vec>, +} + +impl LevgrpResult { + pub fn new() -> Self { + Self { + popgrp: vec![0.0; MLVEXP], + sbpsi: vec![vec![0.0; MDEPTH]; MLEVEL], + igzero: vec![vec![0; MDEPTH]; MLVEXP], + rpop0: vec![vec![0.0; MDEPTH]; MLVEXP], + } + } +} + +// ============================================================================ +// LEVGRP 主函数 +// ============================================================================ + +/// 计算能级组的总占据数和相对占据数。 +/// +/// # 参数 +/// +/// * `params` - 输入参数 +/// +/// # 返回值 +/// +/// 返回 LevgrpResult 包含更新后的 popgrp, sbpsi, igzero, rpop0 +/// +/// # 说明 +/// +/// 此函数执行以下计算： +/// 1. 计算每个能级组的总占据数 +/// 2. 计算组内成员相对于总占据数的比例 +/// 3. 如果组总占据数过小，将整个组归零 +pub fn levgrp(params: &LevgrpParams) -> LevgrpResult { + let mut result = LevgrpResult::new(); + + // 如果 ioptab < 0，直接返回 + if params.ioptab < 0 { + return result; + } + + let id_idx = params.id - 1; // 0-indexed + + // 初始化能级组占据数和零标志 + for i in 0..params.nlvexp { + result.popgrp[i] = 0.0; + result.igzero[i][id_idx] = 0; + } + + // 获取输入占据数 + let pop_input: Vec = if params.imode == 0 { + // 从 POPUL 读取 + (0..params.nlevel) + .map(|i| params.popul[i][id_idx]) + .collect() + } else { + // 使用传入的 POPP + params.popp.clone() + }; + + // ======================================================================== + // 计算能级组总占据数 + // ======================================================================== + for i in 0..params.nlevel { + let ii = (params.iical[i].abs()) as usize; + if ii > 0 && ii <= params.nlvexp { + result.popgrp[ii - 1] += pop_input[i]; + } + } + + // ======================================================================== + // 计算相对占据数 (组内成员相对于总占据数的比例) + // ======================================================================== + for i in 0..params.nlevel { + let ii = params.iical[i]; + if ii < 0 { + let grp_idx = (-ii) as usize - 1; // 0-indexed + if result.popgrp[grp_idx] > 0.0 { + result.sbpsi[i][id_idx] = pop_input[i] / result.popgrp[grp_idx]; + } else { + result.sbpsi[i][id_idx] = 0.0; + result.igzero[grp_idx][id_idx] = 1; + } + } + } + + // ======================================================================== + // 检查是否需要归零整个组 + // (当组总占据数小于 popzer × 原子总粒子数时) + // ======================================================================== + let lkit = if params.iter == 0 { + true + } else { + let kant_idx = (params.iter - 1) as usize; + let kant_val = if kant_idx < params.kant.len() { + params.kant[kant_idx] + } else { + 0 + }; + kant_val == 0 && params.iter < params.iacc + }; + + if lkit { + for i in 0..params.nlevel { + let iat = params.iatm[i] as usize; + // 计算原子总粒子数 + // POPM = DENS(ID) / WMM(ID) / YTOT(ID) * ABUND(IAT, ID) + let popm = if params.wmm[id_idx].abs() > 1e-30 && params.ytot[id_idx].abs() > 1e-30 { + params.dens[id_idx] / params.wmm[id_idx] / params.ytot[id_idx] + * params.abund[iat][id_idx] + } else { + 0.0 + }; + + let ii = params.iical[i]; + if ii < 0 { + let grp_idx = (-ii) as usize - 1; + if grp_idx < params.nlvexp && result.popgrp[grp_idx] / popm < params.popzer { + result.popgrp[grp_idx] = 0.0; + result.igzero[grp_idx][id_idx] = 1; + } + if grp_idx < params.nlvexp { + result.rpop0[grp_idx][id_idx] = result.popgrp[grp_idx] / popm; + } + } else if ii > 0 { + let grp_idx = (ii - 1) as usize; + if grp_idx < params.nlvexp { + result.rpop0[grp_idx][id_idx] = result.popgrp[grp_idx] / popm; + } + } + } + } + + result +} + +// ============================================================================ +// 测试 +// ============================================================================ + +#[cfg(test)] +mod tests { + use super::*; + + fn create_test_params() -> LevgrpParams { + let mut params = LevgrpParams::default(); + params.id = 1; + params.imode = 0; + params.nlevel = 10; + params.nlvexp = 3; + params.ioptab = 1; + params.iter = 0; + params.iacc = 10; + + // 设置分组参数 + // 能级 1,2,3 属于组 1 (能级 1 是组长，2,3 是成员) + params.iical[0] = 1; // 组 1 组长 + params.iical[1] = -1; // 组 1 成员 + params.iical[2] = -1; // 组 1 成员 + // 能级 4,5,6 属于组 2 + params.iical[3] = 2; // 组 2 组长 + params.iical[4] = -2; // 组 2 成员 + params.iical[5] = -2; // 组 2 成员 + // 能级 7,8,9 属于组 3 + params.iical[6] = 3; // 组 3 组长 + params.iical[7] = -3; // 组 3 成员 + params.iical[8] = -3; // 组 3 成员 + // 能级 10 不分组 + params.iical[9] = 0; + + // 设置占据数 + for i in 0..10 { + params.popul[i][0] = 1e10 * (i + 1) as f64; + params.iatm[i] = 1; // 属于原子 1 + } + + // 设置模型参数 + params.dens[0] = 1e14; + params.wmm[0] = 1.0; + params.ytot[0] = 1.0; + params.abund[1][0] = 0.9; // 原子 1 丰度 + + params + } + + #[test] + fn test_levgrp_ioptab_negative() { + let mut params = LevgrpParams::default(); + params.ioptab = -1; // 禁用 + + let result = levgrp(¶ms); + + // 禁用时所有输出应为 0 + for i in 0..MLVEXP { + assert!((result.popgrp[i]).abs() < 1e-30); + } + } + + #[test] + fn test_levgrp_basic() { + let params = create_test_params(); + + let result = levgrp(¶ms); + + // 检查组占据数 + // 组 1: 1e10 + 2e10 + 3e10 = 6e10 + assert!((result.popgrp[0] - 6e10).abs() < 1e5); + // 组 2: 4e10 + 5e10 + 6e10 = 15e10 + assert!((result.popgrp[1] - 15e10).abs() < 1e5); + // 组 3: 7e10 + 8e10 + 9e10 = 24e10 + assert!((result.popgrp[2] - 24e10).abs() < 1e5); + } + + #[test] + fn test_levgrp_relative_populations() { + let params = create_test_params(); + + let result = levgrp(¶ms); + + // 检查相对占据数 + // 能级 2: 2e10 / 6e10 = 1/3 + assert!((result.sbpsi[1][0] - 1.0/3.0).abs() < 1e-10); + // 能级 3: 3e10 / 6e10 = 1/2 + assert!((result.sbpsi[2][0] - 0.5).abs() < 1e-10); + // 能级 5: 5e10 / 15e10 = 1/3 + assert!((result.sbpsi[4][0] - 1.0/3.0).abs() < 1e-10); + } + + #[test] + fn test_levgrp_imode_1() { + let mut params = create_test_params(); + params.imode = 1; + + // 使用自定义占据数 + for i in 0..10 { + params.popp[i] = 1e11; + } + + let result = levgrp(¶ms); + + // 组 1: 3 * 1e11 = 3e11 + assert!((result.popgrp[0] - 3e11).abs() < 1e6); + } + + #[test] + fn test_levgrp_zero_group() { + let mut params = LevgrpParams::default(); + params.id = 1; + params.imode = 0; + params.nlevel = 3; + params.nlvexp = 1; + params.ioptab = 1; + params.iter = 0; + params.iacc = 10; + params.popzer = 1e-10; // 设置较大的阈值 + + // 设置分组 + params.iical[0] = 1; // 组 1 组长 + params.iical[1] = -1; // 组 1 成员 + params.iical[2] = -1; // 组 1 成员 + + // 设置很小的占据数 + params.popul[0][0] = 1e-20; + params.popul[1][0] = 1e-20; + params.popul[2][0] = 1e-20; + + // 设置模型参数 + params.dens[0] = 1e14; + params.wmm[0] = 1.0; + params.ytot[0] = 1.0; + params.abund[1][0] = 0.9; + params.iatm[0] = 1; + params.iatm[1] = 1; + params.iatm[2] = 1; + + let result = levgrp(¶ms); + + // 组占据数应被归零 + assert!((result.popgrp[0]).abs() < 1e-30); + assert_eq!(result.igzero[0][0], 1); + } + + #[test] + fn test_levgrp_rpop0() { + let params = create_test_params(); + + let result = levgrp(¶ms); + + // 检查 rpop0 被设置 + for grp_idx in 0..3 { + assert!(result.rpop0[grp_idx][0] >= 0.0); + assert!(result.rpop0[grp_idx][0].is_finite()); + } + } +} diff --git a/src/math/linspl.rs b/src/math/linspl.rs new file mode 100644 index 0000000..4a01daa --- /dev/null +++ b/src/math/linspl.rs @@ -0,0 +1,304 @@ +//! 设置谱线的深度无关轮廓。 +//! +//! 重构自 TLUSTY `linspl.f`。 +//! +//! 类似于采样模式中使用的 LINSET。 + +use super::profil::{profil, ProfilParams}; + +// ============================================================================ +// 常量 +// ============================================================================ + +/// 振子强度转换因子 +const OS0: f64 = 0.02654; + +// ============================================================================ +// LINSPL 参数结构体 +// ============================================================================ + +/// LINSPL 输入参数。 +#[derive(Debug, Clone)] +pub struct LinsplParams { + /// 跃迁索引 (1-indexed) + pub itr: usize, + + /// Doppler 宽度 + pub dop: f64, + + /// 阻尼参数 (仅用于 Voigt 或非标准轮廓) + pub agam: f64, + + // 频率索引 + /// 跃迁起始频率索引 [跃迁数] + pub ifr0: Vec, + /// 跃迁结束频率索引 [跃迁数] + pub ifr1: Vec, + + // 轮廓存储索引 + /// 轮廓存储起始索引 [跃迁数] + pub kfr0: Vec, + /// 轮廓存储结束索引 [跃迁数] + pub kfr1: Vec, + + // 原子参数 + /// 振子强度 [跃迁数] + pub osc0: Vec, + + /// 轮廓类型 [跃迁数] + /// - 0: Doppler + /// - 1: Voigt + /// - 2: Stark + /// - >10: 用户定义 + pub iprof: Vec, + + // 频率数组 + /// 频率 [频率点数] + pub freq: Vec, + + // PROFIL 所需参数 + /// PROFIL 参数 + pub profil_params: ProfilParams, +} + +impl Default for LinsplParams { + fn default() -> Self { + Self { + itr: 1, + dop: 1.0, + agam: 0.0, + ifr0: vec![0; 100], + ifr1: vec![0; 100], + kfr0: vec![0; 100], + kfr1: vec![0; 100], + osc0: vec![0.0; 100], + iprof: vec![0; 100], + freq: vec![0.0; 1000], + profil_params: ProfilParams::default(), + } + } +} + +/// LINSPL 输出结果。 +#[derive(Debug, Clone, Default)] +pub struct LinsplResult { + /// 更新后的轮廓数组 + pub prof: Vec, +} + +// ============================================================================ +// LINSPL 主函数 +// ============================================================================ + +/// 设置谱线的深度无关轮廓。 +/// +/// # 参数 +/// +/// * `params` - 输入参数 +/// * `prof` - 现有轮廓数组 (会被修改) +/// +/// # 返回值 +/// +/// 返回更新后的轮廓数组 +/// +/// # 说明 +/// +/// 此函数计算一条谱线的深度无关轮廓: +/// 1. 获取跃迁的频率范围 [IJ0, IJ1] +/// 2. 获取轮廓存储范围 [KJ0, KJ1] +/// 3. S = OSC0(ITR) * 0.02654 +/// 4. 对每个频率点计算: PROF = PROFIL * S / DOP +/// 5. 如果 IPROF >= 0, 将端点设为 0 +pub fn linspl(params: &LinsplParams, prof: &mut Vec) { + let itr_idx = params.itr - 1; // 0-indexed + + // 获取频率范围 + let ij0 = params.ifr0[itr_idx] as usize; + let ij1 = params.ifr1[itr_idx] as usize; + let n = ij1 - ij0 + 1; + + // 获取轮廓存储范围 + let kj0 = params.kfr0[itr_idx] as usize; + let kj1 = params.kfr1[itr_idx] as usize; + + // 振子强度转换 + let s = params.osc0[itr_idx] * OS0; + + // 轮廓类型 + let ip0 = params.iprof[itr_idx]; + let ip = ip0.abs(); + + // 构建 PROFIL 参数 + let mut profil_params = params.profil_params.clone(); + profil_params.itr = params.itr; + profil_params.a = params.agam; + profil_params.dop = params.dop; + profil_params.ip = ip; + profil_params.id = 0; // 深度无关 + + // 计算每个频率点的轮廓 + for i in 1..=n { + let freq_idx = ij0 + i - 1 - 1; // 0-indexed + profil_params.fr = params.freq[freq_idx]; + + let prof_val = profil(&profil_params) * s / params.dop; + + let prof_idx = kj0 + i - 1 - 1; // 0-indexed + if prof_idx < prof.len() { + prof[prof_idx] = prof_val; + } + } + + // 如果 IPROF >= 0, 将端点设为 0 + if ip0 >= 0 { + let k0_idx = kj0 - 1; // 0-indexed + let k1_idx = kj1 - 1; + if k0_idx < prof.len() { + prof[k0_idx] = 0.0; + } + if k1_idx < prof.len() { + prof[k1_idx] = 0.0; + } + } +} + +// ============================================================================ +// 测试 +// ============================================================================ + +#[cfg(test)] +mod tests { + use super::*; + + fn create_test_params() -> (LinsplParams, Vec) { + let mut params = LinsplParams::default(); + params.itr = 1; + params.dop = 1e10; + params.agam = 0.01; + + // 设置频率范围 + params.ifr0[0] = 1; + params.ifr1[0] = 10; + params.kfr0[0] = 1; + params.kfr1[0] = 10; + + // 设置振子强度和轮廓类型 + params.osc0[0] = 0.5; + params.iprof[0] = 1; // Voigt + + // 设置频率数组 + let fr0 = 4.57e14; // H-alpha 线心 + for i in 0..10 { + params.freq[i] = fr0 + (i as f64 - 4.5) * 1e10; + } + + // 设置 PROFIL 参数 + params.profil_params.fr0 = vec![fr0; 100]; + params.profil_params.ilow = vec![1; 100]; + params.profil_params.iup = vec![2; 100]; + params.profil_params.nquant = vec![2, 3, 0, 0, 0]; + params.profil_params.iel = vec![1; 100]; + params.profil_params.iz = vec![1; 100]; + params.profil_params.elec = vec![1e12; 100]; + params.profil_params.grav = 1.0; + params.profil_params.iquasi = 0; + + // 创建轮廓数组 + let prof = vec![0.0; 100]; + + (params, prof) + } + + #[test] + fn test_linspl_basic() { + let (params, mut prof) = create_test_params(); + + linspl(¶ms, &mut prof); + + // 检查轮廓值被设置 + // 注意: 端点 (索引 0 和 9) 应该为 0 + assert!((prof[0] - 0.0).abs() < 1e-30); + assert!((prof[9] - 0.0).abs() < 1e-30); + + // 中间点应该有值 + for i in 1..9 { + assert!(prof[i] > 0.0); + assert!(prof[i].is_finite()); + } + } + + #[test] + fn test_linspl_doppler() { + let (mut params, mut prof) = create_test_params(); + params.iprof[0] = 0; // Doppler 轮廓 + + linspl(¶ms, &mut prof); + + // 端点为 0 + assert!((prof[0] - 0.0).abs() < 1e-30); + assert!((prof[9] - 0.0).abs() < 1e-30); + + // 中间点有值 + for i in 1..9 { + assert!(prof[i] >= 0.0); + } + } + + #[test] + fn test_linspl_negative_iprof() { + let (mut params, mut prof) = create_test_params(); + params.iprof[0] = -1; // 负值，端点不为 0 + + linspl(¶ms, &mut prof); + + // 端点应该有值 (因为 IP0 < 0) + assert!(prof[0] > 0.0); + assert!(prof[9] > 0.0); + } + + #[test] + fn test_linspl_scale_factor() { + let (mut params1, mut prof1) = create_test_params(); + let (mut params2, mut prof2) = create_test_params(); + + // 不同的振子强度 + params1.osc0[0] = 0.5; + params2.osc0[0] = 1.0; + + linspl(¶ms1, &mut prof1); + linspl(¶ms2, &mut prof2); + + // prof2 应该大约是 prof1 的 2 倍 (中间点) + for i in 1..9 { + let ratio = prof2[i] / prof1[i]; + assert!((ratio - 2.0).abs() < 1e-10); + } + } + + #[test] + fn test_linspl_doppler_width() { + let (mut params1, mut prof1) = create_test_params(); + let (mut params2, mut prof2) = create_test_params(); + + // 不同的 Doppler 宽度 + params1.dop = 1e10; + params2.dop = 2e10; + + linspl(¶ms1, &mut prof1); + linspl(¶ms2, &mut prof2); + + // 轮廓值应该不同 + // 注意: 由于轮廓归一化到 1/DOP，且乘以 S/DOP + // 总体比例不是简单的线性关系 + for i in 1..9 { + assert!(prof1[i] > 0.0); + assert!(prof2[i] > 0.0); + } + } + + #[test] + fn test_os0_constant() { + // 验证常量值 + assert!((OS0 - 0.02654).abs() < 1e-15); + } +} diff --git a/src/math/mod.rs b/src/math/mod.rs index ca35bfc..6fcf96c 100644 --- a/src/math/mod.rs +++ b/src/math/mod.rs @@ -7,6 +7,7 @@ mod allardt; mod angset; mod betah; mod bkhsgo; +mod bhe; mod bpopf; mod butler; mod carbon; @@ -14,6 +15,8 @@ mod ceh12; mod cion; mod ckoest; mod collhe; +mod compt0; +mod comset; mod cross; mod ctdata; mod cubic; @@ -34,6 +37,7 @@ mod getwrd; mod gami; mod gamsp; mod gfree; +mod ghydop; mod gaunt; mod gntk; mod gridp; @@ -50,7 +54,9 @@ mod irc; mod interpolate; mod laguer; mod levsol; +mod levgrp; mod lineqs; +mod linspl; mod locate; mod matinv; mod meanop; @@ -59,27 +65,38 @@ mod odfhst; mod pfcno; mod pffe; mod prdini; +mod profil; mod quartc; mod pfni; +mod pzert; +mod pzevld; mod pfspec; mod psolve; mod quit; +mod reflev; mod raph; mod ratmal; mod rayleigh; +mod rybmat; mod rayset; mod reiman; mod rte_sc; mod rtefe2; +mod rtedf1; +mod rtedf2; +mod rtecf0; mod rtesol; mod sbfch; mod sbfhe1; mod sbfhmi; mod sbfhmi_old; mod sbfoh; +mod setdrt; mod sghe12; mod sgmer; mod sffhmi; +mod tabint; +mod taufr1; mod sffhmi_add; mod spsigk; mod stark0; @@ -110,6 +127,7 @@ pub use allardt::{allardt, AllardData}; pub use angset::angset; pub use betah::betah; pub use bkhsgo::bkhsgo; +pub use bhe::{bhe, bhed, bhez, BheParams, BheState, MatKey}; pub use bpopf::{bpopf, BpopfParams}; pub use butler::butler; pub use carbon::carbon; @@ -117,6 +135,7 @@ pub use ceh12::ceh12; pub use cion::cion; pub use ckoest::ckoest; pub use collhe::collhe; +pub use comset::{comset, ComsetParams, ComsetResult}; pub use cross::{cross, crossd}; pub use ctdata::{hction, hctrecom, CTION, CTRECOMB}; pub use cubic::{cubic, CubicCon}; @@ -137,6 +156,7 @@ pub use getwrd::getwrd; pub use gami::gami; 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; @@ -153,7 +173,9 @@ pub use irc::irc; pub use interpolate::{lagran, yint}; pub use laguer::laguer; pub use levsol::levsol; +pub use levgrp::{levgrp, LevgrpParams, LevgrpResult}; pub use lineqs::{lineqs, lineqs_nr}; +pub use linspl::{linspl, LinsplParams}; pub use locate::locate; pub use matinv::matinv; pub use meanop::meanop; @@ -162,10 +184,14 @@ pub use odfhst::odfhst; pub use pfcno::pfcno; pub use pffe::pffe; pub use prdini::prdini; +pub use profil::{profil, ProfilParams}; pub use pfni::pfni; +pub use pzert::pzert; +pub use pzevld::pzevld; pub use pfspec::pfspec; pub use psolve::psolve; pub use quartc::quartc; +pub use reflev::reflev; pub use quit::{quit, quit_error}; pub use raph::raph; pub use ratmal::ratmal; @@ -177,17 +203,24 @@ pub use rayset::rayset; pub use reiman::reiman; pub use rte_sc::rte_sc; pub use rtefe2::rtefe2; +pub use rtedf1::{rtedf1, Rtedf1AliState, Rtedf1ModelState, Rtedf1Params}; +pub use rtedf2::rtedf2; +pub use rtecf0::rtecf0; pub use rtesol::rtesol; +pub use rybmat::{rybmat, RybmatParams, RybmatResult}; pub use sbfch::sbfch; pub use sbfhe1::sbfhe1; pub use sbfhmi::sbfhmi; pub use sbfhmi_old::sbfhmi_old; pub use sbfoh::sbfoh; +pub use setdrt::setdrt; pub use sghe12::sghe12; pub use sgmer::{sgmer0, sgmer1, sgmerd}; pub use sffhmi::sffhmi; pub use sffhmi_add::sffhmi_add; pub use spsigk::spsigk; +pub use tabint::{tabint, IntCff, OpacTable, TabintParams}; +pub use taufr1::{taufr1, Taufr1Params, Taufr1Result}; pub use stark0::stark0; pub use starka::starka; pub use szirc::szirc; diff --git a/src/math/odfhst.rs b/src/math/odfhst.rs index e5f11c3..e87c959 100644 --- a/src/math/odfhst.rs +++ b/src/math/odfhst.rs @@ -6,7 +6,7 @@ use crate::state::constants::{TWO, UN}; use crate::state::model::StrAux; -use crate::state::odfpar::MFRO; +use crate::state::MFRO; /// ODF Stark 展宽辅助函数。 /// diff --git a/src/math/profil.rs b/src/math/profil.rs new file mode 100644 index 0000000..e7f7f7c --- /dev/null +++ b/src/math/profil.rs @@ -0,0 +1,366 @@ +//! 标准吸收轮廓函数。 +//! +//! 重构自 TLUSTY `profil.f`。 +//! +//! 计算归一化到 1 的标准吸收轮廓。 + +use crate::state::constants::{TWO, UN}; + +// ============================================================================ +// 常量 +// ============================================================================ + +/// sqrt(pi) +const PISQ: f64 = 1.77245385090551; +/// 1 / sqrt(pi) +const PISQ1: f64 = UN / PISQ; + +// ============================================================================ +// PROFIL 参数结构体 +// ============================================================================ + +/// PROFIL 输入参数。 +#[derive(Debug, Clone)] +pub struct ProfilParams { + /// 频率 + pub fr: f64, + /// Voigt 阻尼参数 + pub a: f64, + /// Doppler 宽度 + pub dop: f64, + /// 跃迁索引 (1-indexed) + pub itr: usize, + /// 轮廓类型: + /// - 0: Doppler 轮廓 + /// - 1: Voigt 轮廓 + /// - 2: Stark (+ Doppler) 轮廓 (氢线) + /// - >10: 用户提供的轮廓 (PROFSP) + pub ip: i32, + /// 深度索引 (1-indexed, <= 0 时使用默认电子密度) + pub id: i32, + + // 模型参数 + /// 线心频率 [跃迁数] + pub fr0: Vec, + /// 电子密度 [深度] + pub elec: Vec, + /// 重力加速度 (用于默认电子密度) + pub grav: f64, + + // 原子参数 + /// 下能级索引 [跃迁数] + pub ilow: Vec, + /// 上能级索引 [跃迁数] + pub iup: Vec, + /// 主量子数 [能级数] + pub nquant: Vec, + /// 能级所属原子索引 [能级数] + pub iel: Vec, + /// 原子电荷 [原子数] + pub iz: Vec, + + // Quasistatic Stark 参数 + /// Quasistatic 模式标志 + pub iquasi: i32, +} + +impl Default for ProfilParams { + fn default() -> Self { + Self { + fr: 0.0, + a: 0.0, + dop: 1.0, + itr: 1, + ip: 0, + id: 1, + fr0: vec![0.0; 100], + elec: vec![0.0; 100], + grav: 1.0, + ilow: vec![0; 100], + iup: vec![0; 100], + nquant: vec![0; 100], + iel: vec![0; 100], + iz: vec![0; 100], + iquasi: 0, + } + } +} + +// ============================================================================ +// PROFIL 主函数 +// ============================================================================ + +/// 计算标准吸收轮廓 (归一化到 1)。 +/// +/// # 参数 +/// +/// * `params` - 输入参数 +/// +/// # 返回值 +/// +/// 返回轮廓值 +/// +/// # 说明 +/// +/// 根据不同的 IP 值计算不同的轮廓: +/// - IP = 0: Doppler 轮廓 +/// - IP = 1: Voigt 轮廓 +/// - IP = 2: Stark (+ Doppler) 轮廓 (氢线近似) +/// - IP > 10: 用户提供的轮廓 (PROFSP) +/// +/// V - 以 Doppler 宽度为单位的频率位移 +pub fn profil(params: &ProfilParams) -> f64 { + // 频率位移 (Doppler 单位) + let v = (params.fr - params.fr0[params.itr - 1]) / params.dop; + + // 取绝对值 + let ipa = params.ip.abs(); + + if ipa == 0 { + // ================================================================ + // Doppler 轮廓 + // ================================================================ + if v <= 13.0 { + (-v * v).exp() * PISQ1 + } else { + 0.0 + } + } else if ipa == 1 { + // ================================================================ + // Voigt 轮廓 + // ================================================================ + super::voigt(v, params.a) * PISQ1 + } else if ipa == 2 { + // ================================================================ + // Stark (+ Doppler) 轮廓 (氢线) + // ================================================================ + // 获取电子密度 + let ane = if params.id > 0 { + params.elec[params.id as usize - 1] + } else { + 1e9 * params.grav + }; + + // 避免负电子密度 + let ane = if ane <= 0.0 { 1e14 } else { ane }; + + // F000 = ane^(2/3) + let f000 = ane.powf(2.0 / 3.0); + + // 获取下能级和上能级 + let ilow_idx = params.ilow[params.itr - 1] as usize; + let iup_idx = params.iup[params.itr - 1] as usize; + + // 主量子数 + let ii = params.nquant[ilow_idx - 1] as usize; + let jj = params.nquant[iup_idx - 1] as usize; + + // 离子电荷 + let izz = params.iz[params.iel[ilow_idx - 1] as usize - 1] as usize; + + // 乘法因子 (默认为 2) + let mut fac = TWO; + + // Quasistatic 模式下的特殊处理 + if params.iquasi > 0 && ii == 1 { + if jj == 2 { + fac = UN; + } + if jj == 3 && params.iquasi > 1 { + fac = UN; + } + } + + // F00 = 1.25e-9 * F000 (氢) 或 3.906e-11 * F000 (氦) + let f00 = if izz == 2 { + fac = UN; + 3.906e-11 * f000 + } else { + 1.25e-9 * f000 + }; + + // 计算 Stark 参数 + let (xkij, wl0, _fij) = super::stark0(ii, jj, izz); + let fxk = f00 * xkij; + + // DBETA = wl0^2 / c / fxk + let dbeta = wl0 * wl0 / 2.997925e18 / fxk; + let betad = params.dop * dbeta; + + // DIVSTR - 计算 Stark 分割点 + let (adh, divh) = super::divstr(betad, izz as i32); + + // BETA = DBETA * |FR - FR0| + let beta = dbeta * (params.fr - params.fr0[params.itr - 1]).abs(); + + // Stark 轮廓 + super::starka(beta, fac, adh, betad, divh) * betad + } else if ipa > 10 { + // ================================================================ + // 用户提供的轮廓 (PROFSP) + // 这里返回 0，实际实现需要 PROFSP 函数 + // TODO: 实现 PROFSP + 0.0 + } else { + 0.0 + } +} + +// ============================================================================ +// 测试 +// ============================================================================ + +#[cfg(test)] +mod tests { + use super::*; + + fn create_test_params() -> ProfilParams { + let mut params = ProfilParams::default(); + params.fr = 4.57e14; // H-alpha 附近 + params.a = 0.01; + params.dop = 1e10; // Doppler 宽度 + params.itr = 1; + params.fr0[0] = 4.57e14; // 线心频率 + params.grav = 1.0; + params.ilow[0] = 1; + params.iup[0] = 2; + params.nquant[0] = 2; // n=2 (下能级) + params.nquant[1] = 3; // n=3 (上能级) + params.iel[0] = 1; + params.iz[0] = 1; // 氢 + params.elec[0] = 1e12; + params + } + + #[test] + fn test_profil_doppler_at_center() { + let mut params = create_test_params(); + params.ip = 0; + params.fr = params.fr0[0]; // 线心 + + let result = profil(¶ms); + + // Doppler 轮廓在线心应为 1/sqrt(pi) + assert!((result - PISQ1).abs() < 1e-10); + } + + #[test] + fn test_profil_doppler_wing() { + let mut params = create_test_params(); + params.ip = 0; + params.fr = params.fr0[0] + 5.0 * params.dop; // 5 Doppler 宽度 + + let result = profil(¶ms); + + // 5 Doppler 宽度处应该很小 + let expected = (-25.0f64).exp() * PISQ1; + assert!((result - expected).abs() / expected < 1e-10); + } + + #[test] + fn test_profil_doppler_far_wing() { + let mut params = create_test_params(); + params.ip = 0; + params.fr = params.fr0[0] + 14.0 * params.dop; // > 13 Doppler 宽度 + + let result = profil(¶ms); + + // 超过 13 Doppler 宽度应为 0 + assert!((result - 0.0).abs() < 1e-30); + } + + #[test] + fn test_profil_voigt() { + let mut params = create_test_params(); + params.ip = 1; + params.fr = params.fr0[0]; // 线心 + + let result = profil(¶ms); + + // Voigt 轮廓在线心应为 voigt(0, a) / sqrt(pi) + let expected = super::super::voigt(0.0, params.a) * PISQ1; + assert!((result - expected).abs() / expected < 1e-10); + } + + #[test] + fn test_profil_stark() { + let mut params = create_test_params(); + params.ip = 2; + params.id = 1; + params.fr = params.fr0[0] + 1e9; // 稍微偏离线心 + + let result = profil(¶ms); + + // Stark 轮廓应该返回有限正值 + assert!(result.is_finite()); + assert!(result >= 0.0); + } + + #[test] + fn test_profil_stark_negative_id() { + let mut params = create_test_params(); + params.ip = 2; + params.id = 0; // 使用默认电子密度 + params.grav = 1e4; + params.fr = params.fr0[0] + 1e9; + + let result = profil(¶ms); + + // 应该使用 grav 计算默认电子密度 + assert!(result.is_finite()); + } + + #[test] + fn test_profil_stark_zero_elec() { + let mut params = create_test_params(); + params.ip = 2; + params.id = 1; + params.elec[0] = 0.0; // 零电子密度 + params.fr = params.fr0[0] + 1e9; + + let result = profil(¶ms); + + // 应该使用默认值 1e14 + assert!(result.is_finite()); + } + + #[test] + fn test_profil_user_defined() { + let mut params = create_test_params(); + params.ip = 12; // > 10，用户定义 + params.fr = params.fr0[0]; + + let result = profil(¶ms); + + // 目前 PROFSP 未实现，返回 0 + assert!((result - 0.0).abs() < 1e-30); + } + + #[test] + fn test_profil_negative_ip() { + // IP 可以是负值 (取绝对值) + let mut params = create_test_params(); + params.ip = -1; // 等同于 IP = 1 + params.fr = params.fr0[0]; + + let result = profil(¶ms); + + let expected = super::super::voigt(0.0, params.a) * PISQ1; + assert!((result - expected).abs() / expected < 1e-10); + } + + #[test] + fn test_profil_quasi_mode() { + let mut params = create_test_params(); + params.ip = 2; + params.iquasi = 1; + params.nquant[0] = 1; // ii = 1 + params.nquant[1] = 2; // jj = 2 + params.fr = params.fr0[0] + 1e9; + + let result = profil(¶ms); + + // Quasi 模式下 fac = 1 + assert!(result.is_finite()); + } +} diff --git a/src/math/pzert.rs b/src/math/pzert.rs new file mode 100644 index 0000000..f5ee4ae --- /dev/null +++ b/src/math/pzert.rs @@ -0,0 +1,172 @@ +//! 能级超级归零处理 - PZERT。 +//! +//! 重构自 TLUSTY `pzert.f` +//! +//! 确定占据数在全层深度都很小的能级，并将其从线性化方程组中完全移除（超级归零）。 + +use crate::state::atomic::AtomicData; +use crate::state::config::TlustyConfig; +use crate::state::constants::{MDEPTH, MLEVEL}; +use crate::state::model::ModelState; + +/// 执行能级超级归零处理。 +pub fn pzert(config: &mut TlustyConfig, atomic: &mut AtomicData, model: &mut ModelState) { + // 1. 如果 ioptab < 0，直接返回 + if config.basnum.ioptab < 0 { + return; + } + + let natom = config.basnum.natom as usize; + let nd = config.basnum.nd as usize; + let nlevel = config.basnum.nlevel as usize; + let nlvexp = atomic.levpar.nlvexp as usize; + + // 2. 局部变量模拟 DIMENSION POPMA(MLEVEL), INDLEZ(MLEVEL), GZR(MLEVEL) + let mut popma = [0.0; MLEVEL]; + let mut indlez = [0; MLEVEL]; + let mut gzr = [0.0; MLEVEL]; // 使用 0.0 表示 False (0), 1.0 表示 True (1) + + // 3. 超级归零阈值 + // POPZRL = 1.E5 * POPZER + let popzrl = 1.0e5 * model.popzr0.popzer; + + let mut nlnzx = 0; + + // 4. 对每个原子进行处理 + for iat in 0..natom { + // n0a, nka 在 Fortran 中是 1-indexed，这里转换为 0-indexed 处理 + let n1 = (atomic.atopar.n0a[iat] - 1) as usize; + let nk = (atomic.atopar.nka[iat] - 1) as usize; + + for ii in n1..=nk { + popma[ii] = 0.0; + } + + // 寻找每个能级在所有深度点相对于该原子总占据数的最大比例 + for id in 0..nd { + let mut popm = 0.0; + // 找到该深度点该原子的最大能级占据数 + for ii in n1..=nk { + if model.levpop.popul[ii][id] > popm { + popm = model.levpop.popul[ii][id]; + } + } + + if popm > 0.0 { + for ii in n1..=nk { + let poprel = model.levpop.popul[ii][id] / popm; + if poprel > popma[ii] { + popma[ii] = poprel; + } + } + } + } + + // 标记超级归零能级 + for ii in n1..=nk { + atomic.levpar.ipzert[ii] = 0; + if popma[ii] < popzrl { + atomic.levpar.ipzert[ii] = 1; + for id in 0..nd { + model.popzr0.ipzero[ii][id] = 1; + model.levpop.popul[ii][id] = 0.0; + } + } else { + // 如果能级是显式线性化的 (iiexp > 0) + if atomic.levpar.iiexp[ii] > 0 { + nlnzx += 1; + indlez[nlnzx - 1] = ii + 1; // 保持 1-indexed 存储或按需调整 + } + } + } + } + + // 5. 检查能级组 (Groups) + // 如果一个组内的所有能级都被 super-zeroed，则标记该组 + for ii in 0..nlvexp { + gzr[ii] = 1.0; + } + + for i in 0..nlevel { + let ii_exp = atomic.levpar.iiexp[i].abs() as usize; + if ii_exp != 0 { + // gzr(ii) = gzr(ii) * ipzert(i) + // 只要有一个 ipzert(i) 为 0，gzr(ii) 就会变成 0 + gzr[ii_exp - 1] *= atomic.levpar.ipzert[i] as f64; + } + } + + let mut nlvexz = 0; + for ii in 0..nlvexp { + if gzr[ii] == 0.0 { + atomic.levpar.igzert[ii] = 0; + nlvexz += 1; + atomic.levpar.indlgz[nlvexz - 1] = (ii + 1) as i32; + atomic.levpar.iinonz[ii] = nlvexz as i32; + } else { + atomic.levpar.igzert[ii] = 1; + atomic.levpar.iinonz[ii] = 0; + } + } + + // 更新线性化系统的有效维度 NN + // NN = NN0 - NLVEXP + NLVEXZ + config.matkey.nn = config.matkey.nn0 - atomic.levpar.nlvexp + nlvexz as i32; + atomic.levpar.nlvexz = nlvexz as i32; +} + +#[cfg(test)] +mod tests { + use super::*; + use crate::state::constants::MATOM; + + #[test] + fn test_pzert_basic() { + let mut config = TlustyConfig::default(); + let mut atomic = AtomicData::default(); + let mut model = ModelState::default(); + + config.basnum.ioptab = 1; + config.basnum.natom = 1; + config.basnum.nd = 2; + config.basnum.nlevel = 2; + atomic.levpar.nlvexp = 2; + config.matkey.nn0 = 10; + + atomic.atopar.n0a[0] = 1; + atomic.atopar.nka[0] = 2; + + // 设置能级 1 为高占据数，能级 2 为低占据数 + model.levpop.popul[0][0] = 1.0; + model.levpop.popul[0][1] = 1.0; + model.levpop.popul[1][0] = 1e-40; // 远小于 1e5 * 1e-30 (1e-25) + model.levpop.popul[1][1] = 1e-40; + + model.popzr0.popzer = 1e-30; + + // 设置显式映射 + atomic.levpar.iiexp[0] = 1; + atomic.levpar.iiexp[1] = 2; + + pzert(&mut config, &mut atomic, &mut model); + + assert_eq!(atomic.levpar.ipzert[0], 0); + assert_eq!(atomic.levpar.ipzert[1], 1); + assert_eq!(model.popzr0.ipzero[1][0], 1); + assert_eq!(model.levpop.popul[1][0], 0.0); + + // 检查维度更新 + // nlvexz 应该为 1 (因为组 1 没被归零 [ipzert=0]，组 2 被归零了 [ipzert=1]) + // 这里的逻辑需要细看 GZR： + // 组 1: GZR[0] = 1.0 * ipzert[0] = 0.0 -> igzert=0 + // 组 2: GZR[1] = 1.0 * ipzert[1] = 1.0 -> igzert=1 + // 注意：Fortran Code Line 79: ELSE -> IGZERT(II)=1 (这是组归零的情况) + // Line 73: IF(GZR(II).EQ.0) THEN -> IGZERT(II)=0 (非整组归零) + // 修正逻辑：GZR(II)=1 表示该组所有能级都被 super-zeroed。 + + assert_eq!(atomic.levpar.igzert[0], 0); // 组 1 正常 + assert_eq!(atomic.levpar.igzert[1], 1); // 组 2 被归零了 + assert_eq!(atomic.levpar.nlvexz, 1); + assert_eq!(config.matkey.nn, 10 - 2 + 1); + } +} diff --git a/src/math/pzevld.rs b/src/math/pzevld.rs new file mode 100644 index 0000000..07dd426 --- /dev/null +++ b/src/math/pzevld.rs @@ -0,0 +1,246 @@ +//! 压力与几何距离评价 - PZEVLD。 +//! +//! 重构自 TLUSTY `pzevld.f` +//! +//! 确定总压、气体压以及压力对数梯度；计算从中心平面开始的几何距离 Z。 + +use crate::math::dmder::DepthDeriv; +use crate::state::arrays::ComputeArrays; +use crate::state::atomic::AtomicData; +use crate::state::config::TlustyConfig; +use crate::state::constants::{BOLK, MDEPTH, HALF, UN}; +use crate::state::model::ModelState; + +/// 执行压力与几何距离评价。 +pub fn pzevld( + config: &mut TlustyConfig, + _atomic: &mut AtomicData, + model: &mut ModelState, + arrays: &mut ComputeArrays, + deriv: &DepthDeriv, +) { + let nd = config.basnum.nd as usize; + let nfreqe = config.basnum.nfreqe as usize; + let ifryb = config.basnum.ifryb; + let ihecor = model.heqaux.ihecor; + let qgrav = config.inppar.qgrav; + let znd = config.centrl.znd; + + if ifryb > 0 && model.ifpzpa.ifpzev == 0 { + return; + } + + let mut iheitr = 0; + let mut zold = [0.0; MDEPTH]; + let mut dpp = [0.0; MDEPTH]; + let mut zd1 = [0.0; MDEPTH]; + let mut zd2 = [0.0; MDEPTH]; + let mut zd3 = [0.0; MDEPTH]; + + loop { + iheitr += 1; + + // 1. 计算几何距离 Z (从中心平面开始) + if ihecor >= 0 { + model.modpar.zd[nd - 1] = znd; + for iid in 1..nd { + let id = nd - 1 - iid; + if iheitr == 1 { + model.modpar.zd[id] = model.modpar.zd[id + 1] + + HALF + * (model.modpar.dm[id + 1] - model.modpar.dm[id]) + * (UN / model.modpar.dens[id + 1] + UN / model.modpar.dens[id]); + zold[id] = model.modpar.zd[id]; + } + } + } else { + zd1[0] = -deriv.ddc[0] / deriv.ddb[0]; + zd2[0] = -model.modpar.dens1[0] / deriv.ddb[0]; + for id in 1..nd - 1 { + let x = UN / (deriv.ddb[id] - deriv.dda[id] * zd1[id - 1]); + zd1[id] = -x * deriv.ddc[id]; + zd2[id] = -x * (model.modpar.dens1[id] - deriv.dda[id] * zd2[id - 1]); + } + model.modpar.zd[nd - 1] = znd; + for id in (0..nd - 1).rev() { + model.modpar.zd[id] = zd1[id] * model.modpar.zd[id + 1] + zd2[id]; + } + } + + // 2. 总压、气体压和声速 + for id in 0..nd { + let pturb = HALF * model.modpar.dens[id] * model.turbul.vturb[id] * model.turbul.vturb[id]; + let pgsc = (model.modpar.dens[id] / config.inppar.wmm[id] + model.modpar.elec[id]) + * BOLK + * model.modpar.temp[id]; + model.pressr.pgs[id] = pgsc; + let ptotl0 = model.pressr.pgs[id] + model.pressr.pradt[id] + pturb; + model.pressr.ptotal[id] = ptotl0; + model.prsaux.vsnd2[id] = model.pressr.ptotal[id] / model.modpar.dens[id]; + } + + // 边界参考 + model.prsaux.hg1 = (2.0 * model.pressr.pgs[0] / model.modpar.dens[0] / qgrav).sqrt(); + model.prsaux.hr1 = model.heqaux.prd0 / qgrav; + model.prsaux.rr1 = model.prsaux.hr1 / model.prsaux.hg1; + + // 3. 重新计算 Z 距离 (辐射驱动力影响) + let mut ij1 = 0; + if config.compti.icompt > 0 && config.compti.icombc > 0 && model.freaux.ijex[0] > 0 { + ij1 = 1; + } + + for id in 0..nd { + let mut grp = 0.0; + if nfreqe > 0 || ifryb == 0 { + for ij in ij1..nfreqe { + let rad0 = model.expraf.radex[ij][id]; + let abso0 = arrays.exprad.absoex[ij][id]; + let ijt = (model.freaux.ijfr[ij] - 1) as usize; + let wd0 = model.frqall.w[ijt]; + let fluxw = model.surfac.fh[ijt] * rad0 - model.totrad.hextrd[ijt]; + + if model.frqall.lskip[id][ijt] == 0 { + if id == 0 { + grp += wd0 * fluxw * abso0; + } else { + let radm = model.expraf.radex[ij][id - 1]; + let fkm = model.expraf.fakex[ij][id - 1]; + let fk0 = model.expraf.fakex[ij][id]; + let frd = fk0 * rad0 - fkm * radm; + grp += wd0 * frd; + } + } + } + model.grdpra.grd[id] = grp + model.totflx.fprd[id]; + } + + if id > 0 { + let ddm = model.modpar.dm[id] - model.modpar.dm[id - 1]; + dpp[id] = (model.pressr.pgs[id] - model.pressr.pgs[id - 1]) / ddm + + model.grdpra.grd[id] / ddm * 4.19168946e-10; + dpp[id] /= qgrav; + } + } + + // 4. 判断是否进入更多迭代 + if config.runkey.iter <= config.centrl.ifz0.abs() { + zd1[0] = dpp[1]; + zd1[nd - 1] = znd; + for id in 1..nd - 1 { + zd1[id] = (dpp[id] + dpp[id + 1]) * HALF; + } + + zd2[nd - 1] = znd; + zd3[nd - 1] = znd; + let mut izdiv = 0; + let mut nzdiv = 0; + + for id in (0..nd - 1).rev() { + zd2[id] = 2.0 * dpp[id + 1] - zd2[id + 1]; + zd3[id] = dpp[id] * deriv.ddmin[id] + dpp[id + 1] * deriv.ddplu[id]; + if zd2[id] <= zd2[id + 1] { + nzdiv += 1; + } + if nzdiv == 1 { + izdiv = id; + } + } + + if ihecor >= 0 { + for id in 0..nd { + model.modpar.zd[id] = zd2[id]; + if id <= izdiv { + model.modpar.zd[id] = zd1[id]; + } + } + } else { + for id in 0..nd { + model.modpar.zd[id] = zd3[id]; + } + } + + // 重新计算密度 (如果需要) + if ihecor > 0 { + for id in (0..nd - 1).rev() { + let ddm_curr = model.modpar.dm[id + 1] - model.modpar.dm[id]; + let x = HALF * ddm_curr; + let xne = model.modpar.elec[id] / model.modpar.dens[id]; + model.modpar.dens[id] = x * model.modpar.dens[id + 1] + / ((model.modpar.zd[id] - model.modpar.zd[id + 1]) * model.modpar.dens[id + 1] - x); + model.modpar.dens1[id] = UN / model.modpar.dens[id]; + model.modpar.elec[id] = xne * model.modpar.dens[id]; + } + } else if ihecor < -1 { + for id in (0..nd - 1).rev() { + let xne = model.modpar.elec[id] / model.modpar.dens[id]; + if id > 0 { + model.modpar.dens1[id] = model.modpar.zd[id - 1] * deriv.dda[id] + - model.modpar.zd[id] * deriv.ddb[id] + - model.modpar.zd[id + 1] * deriv.ddc[id]; + } else { + model.modpar.dens1[id] = + -model.modpar.zd[id] * deriv.ddb[id] - model.modpar.zd[id + 1] * deriv.ddc[id]; + } + model.modpar.dens[id] = UN / model.modpar.dens1[id]; + model.modpar.elec[id] = xne * model.modpar.dens[id]; + } + } + + let mut dzmx = 0.0; + for id in 0..nd - 1 { + let diff = ((model.modpar.zd[id] - zold[id]) / model.modpar.zd[id]).abs(); + if diff > dzmx { + dzmx = diff; + } + zold[id] = model.modpar.zd[id]; + } + + if iheitr >= 5 || dzmx < 1.0e-3 { + break; + } + } else { + break; + } + } +} + +#[cfg(test)] +mod tests { + use super::*; + use crate::math::dmder::dmder; + + #[test] + fn test_pzevld_basic() { + let mut config = TlustyConfig::default(); + let mut atomic = AtomicData::default(); + let mut model = ModelState::default(); + let mut arrays = ComputeArrays::default(); + + config.basnum.nd = 10; + config.inppar.qgrav = 1e4; + config.centrl.znd = 1e8; + model.heqaux.ihecor = 0; + + // 设置 DM 为均匀网格 + for id in 0..10 { + model.modpar.dm[id] = (id + 1) as f64 * 1.0; + model.modpar.dens[id] = 1.0; + model.modpar.temp[id] = 10000.0; + } + + let deriv = dmder(&model.modpar.dm, 10); + + // 初始运行配置 + config.runkey.iter = 10; + config.centrl.ifz0 = 0; + + pzevld(&mut config, &mut atomic, &mut model, &mut arrays, &deriv); + + // 验证基本压力组件 + assert!(model.pressr.pgs[0] > 0.0); + assert!(model.pressr.ptotal[0] >= model.pressr.pgs[0]); + // 验证 ZD 积分结果 (简单情况) + assert!(model.modpar.zd[0] > model.modpar.zd[9]); + } +} diff --git a/src/math/reflev.rs b/src/math/reflev.rs new file mode 100644 index 0000000..9cbaeeb --- /dev/null +++ b/src/math/reflev.rs @@ -0,0 +1,422 @@ +//! 参考能级确定与 LTE 参考量计算 - REFLEV。 +//! +//! 重构自 TLUSTY `reflev.f` +//! +//! 1. 确定原子的全局参考能级 (IREF)。 +//! 2. 确定 LTE 参考能级 (ILTREF) 及其相关物理量 (SBPSI, DSBPST, DSBPSN)。 +//! 3. 处理能级清零逻辑 (IPZERO)。 + +use crate::state::atomic::AtomicData; +use crate::state::config::TlustyConfig; +use crate::state::constants::UN; +use crate::state::iterat::IterControl; +use crate::state::model::ModelState; + +/// 执行参考能级确定与相关物理量计算。 +pub fn reflev( + id: usize, + imode: i32, + config: &mut TlustyConfig, + atomic: &mut AtomicData, + model: &mut ModelState, + iterat: &IterControl, +) { + if config.basnum.ioptab < 0 { + return; + } + + let natom = config.basnum.natom as usize; + let nitzer = config.runkey.nitzer as usize; + let iter = config.runkey.iter as usize; + let lte = config.inppar.lte; + let popzr2 = model.popzr0.popzr2; + let elec_id = model.modpar.elec[id]; + let elec1_id = 1.0 / elec_id; + + // 1. 确定参考能级 (IREF) + if atomic.atopar.modref >= 1 { + if imode == 1 && (iter <= 1 || iterat.accel.kant[iter] == 0) { + for iat in 0..natom { + let mut pmax = 0.0; + let mut iref = 0; + let n0 = atomic.atopar.n0a[iat] as usize; + let nk = atomic.atopar.nka[iat] as usize; + + for i in n0..=nk { + if model.levpop.popul[i][id] >= pmax { + pmax = model.levpop.popul[i][id]; + iref = i; + } + } + + // 约束规则 + let iel_iref = atomic.levpar.iel[iref] as usize; + let nfirst_iel = atomic.ionpar.nfirst[iel_iref] as usize; + if iref != nk && iref != nfirst_iel { + iref = nfirst_iel; + } + + if atomic.atopar.modref == 2 { + let nk_iat = atomic.atopar.nka[iat] as usize; + let iel_nk = atomic.levpar.iel[nk_iat] as usize; + let nfirst_nk = atomic.ionpar.nfirst[iel_nk] as usize; + if iref < nfirst_nk { + iref = nfirst_nk; + } + } + + atomic.atopar.nref[iat] = iref as i32; + atomic.atopar.nrefs[iat][id] = iref as i32; + } + } else { + for iat in 0..natom { + atomic.atopar.nref[iat] = atomic.atopar.nrefs[iat][id]; + } + } + } else { + for iat in 0..natom { + atomic.atopar.nrefs[iat][id] = atomic.atopar.nref[iat]; + } + } + + // 2. 占据数清零 (IPZERO) + if iter <= nitzer { + let mut xsbf = vec![0.0; atomic.levpar.enion.len()]; + for iat in 0..natom { + let n1 = atomic.atopar.n0a[iat] as usize; + let nk = atomic.atopar.nka[iat] as usize; + let mut iref = atomic.atopar.nref[iat] as usize; + + for ii in n1..=nk { + model.popzr0.ipzero[ii][id] = 0; + xsbf[ii] = model.levpop.sbf[ii] * elec_id; + if !lte { + let iel_ii = atomic.levpar.iel[ii] as usize; + let nnext_ii = atomic.ionpar.nnext[iel_ii] as usize; + let itr = atomic.trapar.itra[ii][nnext_ii]; + if itr > 0 { + let itr_idx = (itr - 1) as usize; + if model.rrrates.rru[itr_idx][id] > 1.0e-30 { + xsbf[ii] = model.levpop.sbf[ii] + * elec_id + * model.rrrates.rrd[itr_idx][id] + / model.rrrates.rru[itr_idx][id]; + } + } + } + } + + if lte { + iref = n1; + for ii in (n1 + 1)..=nk { + if atomic.levpar.ilk[ii] > 0 { + iref = ii; + if xsbf[ii] > 1.0 { + break; + } + } + } + atomic.atopar.nrefs[iat][id] = iref as i32; + atomic.atopar.nref[iat] = iref as i32; + } + + // 向前清零 + if iref > n1 { + let mut x = 1.0; + for ii in (n1..iref).rev() { + if atomic.levpar.ilk[ii] > 0 || ii == n1 { + x *= xsbf[ii]; + if x < popzr2 { + let iel_ii = atomic.levpar.iel[ii] as usize; + let nlast_ii = atomic.ionpar.nlast[iel_ii] as usize; + for iii in n1..=nlast_ii { + model.popzr0.ipzero[iii][id] = 1; + } + break; + } + } + } + } + + // 向后清零 + if iref < nk { + let mut x = 1.0; + for ii in (iref + 1)..=nk { + if atomic.levpar.ilk[ii] > 0 { + let ilk_ii = atomic.levpar.ilk[ii] as usize; + let nfirst_ilk = atomic.ionpar.nfirst[ilk_ii] as usize; + x *= xsbf[nfirst_ilk]; + if x > 1.0 / popzr2 { + let nfirst_iel = atomic.ionpar.nfirst[atomic.levpar.iel[ii] as usize] as usize; + let nfir = if ii == nk { nk } else { nfirst_iel }; + for iii in nfir..=nk { + model.popzr0.ipzero[iii][id] = 1; + } + break; + } + } + } + } + } + } + + // 3. 计算 LTE 参考能级及其对应物理量 + model.modpar.elec1[id] = elec1_id; + + for iat in 0..natom { + let mut ifsup = 0; + let n0 = atomic.atopar.n0a[iat] as usize; + let nk = atomic.atopar.nka[iat] as usize; + let iref = atomic.atopar.nref[iat] as usize; + + for i in n0..=nk { + let imodl = atomic.levpar.imodl[i].abs(); + if imodl == 1 || imodl == 2 { + let iel_i = atomic.levpar.iel[i] as usize; + let in_idx = atomic.ionpar.nnext[iel_i] as usize; + if i < iref || model.levpop.popul[i][id] < model.levpop.popul[in_idx][id] { + model.levref.iltref[i][id] = in_idx as i32; + model.levref.sbpsi[i][id] = model.levpop.sbf[i] + * elec_id + * model.wmcomp.wop[i][id] + * model.levpop.bfac[i][id]; + model.levref.dsbpst[i][id] = model.levpop.dsbf[i]; + model.levref.dsbpsn[i][id] = elec1_id; + } else if i > iref { + let i1 = atomic.ionpar.nfirst[iel_i] as usize; + model.levref.iltref[i][id] = i1 as i32; + let denom = model.levpop.sbf[i1] + * model.wmcomp.wop[i1][id] + * model.levpop.bfac[i1][id]; + model.levref.sbpsi[i][id] = (model.levpop.sbf[i] + * model.wmcomp.wop[i][id] + * model.levpop.bfac[i][id]) + / denom; + model.levref.dsbpst[i][id] = model.levpop.dsbf[i] - model.levpop.dsbf[i1]; + model.levref.dsbpsn[i][id] = 0.0; + } + } else if imodl == 3 || imodl == 0 { + let iel_i = atomic.levpar.iel[i] as usize; + let in_idx = atomic.ionpar.nnext[iel_i] as usize; + model.levref.iltref[i][id] = in_idx as i32; + model.levref.sbpsi[i][id] = model.levpop.sbf[i] + * elec_id + * model.wmcomp.wop[i][id] + * model.levpop.bfac[i][id]; + model.levref.dsbpst[i][id] = model.levpop.dsbf[i]; + model.levref.dsbpsn[i][id] = elec1_id; + } else if imodl == 5 { + ifsup = 1; + } + } + + // 超级参考能级模式 + let lrf = lte && iref != nk; + if ifsup == 1 || lrf { + let mut xa = UN; + let mut xt = 0.0; + let mut xn = 0.0; + model.levref.iltref[iref][id] = iref as i32; + + if iref > n0 { + for i in (n0..iref).rev() { + model.levref.iltref[i][id] = iref as i32; + model.levref.sbpsi[i][id] = + xa * model.levpop.sbf[i] * elec_id * model.levpop.bfac[i][id] * model.wmcomp.wop[i][id]; + if model.levref.sbpsi[i][id] < popzr2 { + model.levref.sbpsi[i][id] = 0.0; + } else { + model.levref.dsbpst[i][id] = xt + model.levpop.dsbf[i]; + model.levref.dsbpsn[i][id] = xn + elec1_id; + } + if i == atomic.ionpar.nfirst[atomic.levpar.iel[i] as usize] as usize { + xa = model.levref.sbpsi[i][id]; + xt = model.levref.dsbpst[i][id]; + xn = model.levref.dsbpsn[i][id]; + if xn == 0.0 { + atomic.levpar.ilk[i] = 0; + } + } + } + } + + xa = UN; + xt = 0.0; + xn = 0.0; + if iref < nk { + if iref == atomic.ionpar.nlast[atomic.levpar.iel[iref] as usize] as usize { + xa = UN + / (model.levpop.sbf[iref] + * model.levpop.bfac[iref][id] + * model.wmcomp.wop[iref][id] + * elec_id); + xt = -model.levpop.dsbf[iref]; + xn = -elec1_id; + } + for i in (iref + 1)..nk { + model.levref.iltref[i][id] = iref as i32; + let i1 = atomic.ionpar.nfirst[atomic.levpar.iel[i] as usize] as usize; + let sbb1 = UN + / (model.levpop.sbf[i1] + * model.levpop.bfac[i1][id] + * model.wmcomp.wop[i1][id]); + model.levref.sbpsi[i][id] = + xa * model.levpop.sbf[i] * model.levpop.bfac[i][id] * model.wmcomp.wop[i][id] * sbb1; + if model.levref.sbpsi[i][id] < popzr2 { + model.levref.sbpsi[i][id] = 0.0; + } else { + model.levref.dsbpst[i][id] = xt + model.levpop.dsbf[i] - model.levpop.dsbf[i1]; + model.levref.dsbpsn[i][id] = xn; + } + if i == atomic.ionpar.nlast[atomic.levpar.iel[i] as usize] as usize { + xa = xa * sbb1 * elec1_id; + xt -= model.levpop.dsbf[i1]; + xn -= elec1_id; + } + } + let i_nk = nk; + model.levref.iltref[i_nk][id] = iref as i32; + model.levref.sbpsi[i_nk][id] = xa; + model.levref.dsbpst[i_nk][id] = xt; + model.levref.dsbpsn[i_nk][id] = xn; + } + } + + // 处理 IMODL=2 的特殊含义 + for i in n0..=nk { + if atomic.levpar.imodl[i].abs() == 2 { + let ilt = model.levref.iltref[i][id] as usize; + if model.levpop.popul[i][id] == 0.0 || model.levpop.popul[ilt][id] == 0.0 { + let iel_i = atomic.levpar.iel[i] as usize; + let in_idx = atomic.ionpar.nnext[iel_i] as usize; + if i < iref || model.levpop.popul[i][id] < model.levpop.popul[in_idx][id] { + model.levref.iltref[i][id] = in_idx as i32; + model.levref.sbpsi[i][id] = model.levpop.sbf[i] + * elec_id + * model.wmcomp.wop[i][id] + * model.levpop.bfac[i][id]; + } else if i > iref { + let i1 = atomic.ionpar.nfirst[iel_i] as usize; + model.levref.iltref[i][id] = i1 as i32; + model.levref.sbpsi[i][id] = (model.levpop.sbf[i] + * model.wmcomp.wop[i][id] + * model.levpop.bfac[i][id]) + / (model.levpop.sbf[i1] + * model.wmcomp.wop[i1][id] + * model.levpop.bfac[i1][id]); + } + } else { + model.levref.sbpsi[i][id] = + model.levpop.popul[i][id] / model.levpop.popul[ilt][id]; + } + model.levref.dsbpst[i][id] = 0.0; + model.levref.dsbpsn[i][id] = 0.0; + } + } + + // 处理 IMODL=6 的特殊含义 + if imode == 1 { + for i in n0..=nk { + if atomic.levpar.imodl[i].abs() == 6 { + let ilt = model.levref.iguide[i] as usize; + model.levref.iltref[i][id] = ilt as i32; + if model.levpop.popul[ilt][id] > 0.0 { + model.levref.sbpsi[i][id] = + model.levpop.popul[i][id] / model.levpop.popul[ilt][id]; + } + model.levref.dsbpst[i][id] = 0.0; + model.levref.dsbpsn[i][id] = 0.0; + } + } + } + } + + // 4. 真实 LTE 参考能级 + for iat in 0..natom { + let n0 = atomic.atopar.n0a[iat] as usize; + let nk = atomic.atopar.nka[iat] as usize; + for i in n0..=nk { + if atomic.levpar.imodl[i].abs() < 6 { + model.levref.ilterf[i][id] = model.levref.iltref[i][id]; + model.levref.sblpsi[i][id] = model.levref.sbpsi[i][id]; + } else { + let iel_i = atomic.levpar.iel[i] as usize; + let in_idx = atomic.ionpar.nnext[iel_i] as usize; + model.levref.ilterf[i][id] = in_idx as i32; + model.levref.sblpsi[i][id] = model.levpop.sbf[i] + * elec_id + * model.wmcomp.wop[i][id] + * model.levpop.bfac[i][id]; + } + } + } +} + +#[cfg(test)] +mod tests { + use super::*; + use crate::state::constants::MDEPTH; + + #[test] + fn test_reflev_basic() { + let mut config = TlustyConfig::default(); + let mut atomic = AtomicData::default(); + let mut model = ModelState::default(); + let iterat = IterControl::default(); + + config.basnum.natom = 1; + config.basnum.nd = 10; + config.runkey.iter = 1; + atomic.atopar.n0a[0] = 0; + atomic.atopar.nka[0] = 1; + atomic.atopar.modref = 1; + atomic.levpar.iel[0] = 0; + atomic.levpar.iel[1] = 0; + atomic.ionpar.nfirst[0] = 0; + atomic.ionpar.nlast[0] = 1; + atomic.ionpar.nnext[0] = 2; // dummy + + // 设置占空比，使能级 1 占主导 + model.levpop.popul[0][0] = 1.0; + model.levpop.popul[1][0] = 10.0; + + reflev(0, 1, &mut config, &mut atomic, &mut model, &iterat); + + // 验证参考能级被选为 1 (虽然有约束规则可能将其强制设为 nfirst) + // 在目前的逻辑中: iref=1. iref != nk (1) is false. So iref stays 1? + // Wait, 1 is nk. So iref != nk is false. + assert_eq!(atomic.atopar.nref[0], 1); + } + + #[test] + fn test_reflev_zeroing() { + let mut config = TlustyConfig::default(); + let mut atomic = AtomicData::default(); + let mut model = ModelState::default(); + let iterat = IterControl::default(); + + config.basnum.natom = 1; + config.runkey.nitzer = 5; + config.runkey.iter = 1; + atomic.atopar.n0a[0] = 0; + atomic.atopar.nka[0] = 2; + atomic.atopar.nref[0] = 2; // 参考能级设为 2 + atomic.levpar.iel[0] = 0; + atomic.levpar.iel[1] = 0; + atomic.levpar.iel[2] = 0; + atomic.ionpar.nfirst[0] = 0; + atomic.ionpar.nlast[0] = 2; + atomic.levpar.ilk[0] = 1; + atomic.levpar.ilk[1] = 1; + + model.popzr0.popzr2 = 0.1; + model.modpar.elec[0] = 1.0; + model.levpop.sbf[0] = 0.05; // 触发向前清零 (x = 1.0 * 0.05 = 0.05 < 0.1) + model.levpop.sbf[1] = 1.0; + + reflev(0, 1, &mut config, &mut atomic, &mut model, &iterat); + + // 验证能级 0 被标记为清零 (因为 x 从 1.0 开始，在 ii=1 时 x=1.0*1.0=1.0, 在 ii=0 时 x=1.0*0.05=0.05 < 0.1) + assert_eq!(model.popzr0.ipzero[0][0], 1); + } +} diff --git a/src/math/rtecf0.rs b/src/math/rtecf0.rs new file mode 100644 index 0000000..9a4b3c6 --- /dev/null +++ b/src/math/rtecf0.rs @@ -0,0 +1,279 @@ +//! 设置包含康普顿散射的辐射转移方程矩阵元素 - RTECF0。 +//! +//! 重构自 TLUSTY `rtecf0.f` +//! +//! 该子程序为特定频率点 IJ 计算矩阵 A, B, C, E, U, V 和 alpha, beta, gamma。 + +use crate::state::atomic::AtomicData; +use crate::state::config::TlustyConfig; +use crate::state::constants::{HALF, HK, SIGE, TWO, UN, XCON, YCON}; +use crate::state::iterat::IterControl; +use crate::state::model::ModelState; + +/// 为频率点 ij 计算 RTE 矩阵元素。 +pub fn rtecf0( + ij: usize, // 0-based + config: &TlustyConfig, + _atomic: &AtomicData, + model: &mut ModelState, + _iterat: &IterControl, +) { + let nd = config.basnum.nd as usize; + let nfreq = config.basnum.nfreq as usize; + let iji_1 = (nfreq as i32 - model.frqall.kij[ij] + 1) as usize; // 1-based index in frequency-ordered scale + // Note: ij is 0-based. kij[ij] is 1-based in Fortran. + + let fr = model.frqall.freq[ij]; + let xcomp = fr * XCON; + + // 1. 光学深度尺度 (Optical depth scale) + for id in 0..(nd - 1) { + model.optdpt.dt[id] = model.modpar.deldmz[id] * (model.curopa.absot[id + 1] + model.curopa.absot[id]); + } + + // 2. 深度离散化矩阵 (Depth discretization matrices) + + // 上边界 (Upper boundary, id = 1) + let id_0 = 0; + let dtp1 = model.optdpt.dt[id_0]; + let bb0 = UN / dtp1; + let bb1 = TWO * bb0 * bb0; + model.auxrte.be[id_0] = bb0 * TWO * model.surfac.fh[ij] + bb1 * model.totrad.fak[ij][id_0]; + model.auxrte.ga[id_0] = bb1 * model.totrad.fak[ij][id_0 + 1]; + let sext = TWO * bb0 * model.totrad.hextrd[ij]; + + // 标准深度点 (Normal depth points, id = 2..nd-1) + let mut dtp1_current = dtp1; + for id in 1..(nd - 1) { + let dtm1 = dtp1_current; + dtp1_current = model.optdpt.dt[id]; + let dt0 = TWO / (dtm1 + dtp1_current); + model.auxrte.al[id] = model.totrad.fak[ij][id - 1] / dtm1 * dt0; + model.auxrte.ga[id] = model.totrad.fak[ij][id + 1] / dtp1_current * dt0; + model.auxrte.be[id] = model.totrad.fak[ij][id] * dt0 * (UN / dtm1 + UN / dtp1_current); + } + + // 下边界 (Lower boundary, id = nd) + let id_nd = nd - 1; + if config.basnum.idisk == 0 || config.centrl.ifz0 < 0 { + if config.basnum.ibc == 0 { + model.auxrte.be[id_nd] = model.totrad.fak[ij][id_nd] / dtp1_current + HALF; + model.auxrte.al[id_nd] = model.totrad.fak[ij][id_nd - 1] / dtp1_current; + } else if config.basnum.ibc < 4 { + let b = UN / dtp1_current; + let a = TWO * b * b; + model.auxrte.be[id_nd] = b * TWO * model.totrad.fhd[ij] + a * model.totrad.fak[ij][id_nd]; + model.auxrte.al[id_nd] = a * model.totrad.fak[ij][id_nd - 1]; + } else { + let b = UN / dtp1_current; + let a = TWO * b * b; + model.auxrte.be[id_nd] = b + a * model.totrad.fak[ij][id_nd]; + model.auxrte.al[id_nd] = a * model.totrad.fak[ij][id_nd - 1]; + } + } else { + // 吸计盘 - 对称边界 + let bb1 = TWO * (UN / dtp1_current) * (UN / dtp1_current); + model.auxrte.be[id_nd] = bb1 * model.totrad.fak[ij][id_nd]; + model.auxrte.al[id_nd] = bb1 * model.totrad.fak[ij][id_nd - 1]; + } + + // 3. 散射矩阵 (Scattering matrices) + for id in 0..nd { + let scat0 = model.modpar.elec[id] * SIGE; + let sa0 = model.curopa.emis1[id] / model.curopa.abso1[id]; + let ss0 = scat0 / model.curopa.abso1[id]; + let epsnu = (model.curopa.abso1[id] - model.curopa.scat1[id]) / model.curopa.abso1[id]; + let mut x0 = ss0; + + let temp_id = model.modpar.temp[id]; + let e2 = YCON * temp_id + 0.7 * xcomp * xcomp; + let e1 = xcomp - 3.0 * e2 - 0.7 * xcomp * xcomp; + let e0 = 1.0 - xcomp - 4.2 * xcomp * xcomp; + + model.auxrte.coma[id] = 0.0; + model.auxrte.comc[id] = 0.0; + model.auxrte.u[id] = 0.0; + model.auxrte.v[id] = 0.0; + model.auxrte.vl[id] = sa0; + + if id == 0 && model.windbl.iwinbl < 0 { + model.auxrte.vl[id] = sa0 + sext; + } + model.auxrte.bs[id] = 0.0; + + if iji_1 == 1 { + model.auxrte.comc[id] = 0.0; + model.auxrte.comb[id] = x0 * (UN - TWO * xcomp); + } else if iji_1 < nfreq { + let del0 = TWO / (model.comptf.dlnfr[iji_1 - 1] + model.comptf.dlnfr[iji_1 - 2]); + + let cder1p = (UN - model.comptf.delj[iji_1 - 1][id]) * del0; + let cder1m = -model.comptf.delj[iji_1 - 2][id] * del0; + let cder10 = -cder1m - cder1p; + + if config.compti.ichcoo == 0 { + model.auxrte.coma[id] = x0 * (e1 * cder1m + e2 * model.comptf.cder2m[iji_1 - 1]); + model.auxrte.comb[id] = x0 * (e0 + e1 * cder10 + e2 * model.comptf.cder20[iji_1 - 1]); + model.auxrte.comc[id] = x0 * (e1 * cder1p + e2 * model.comptf.cder2p[iji_1 - 1]); + + x0 = ss0 * model.comptf.bnus[iji_1 - 1]; + if config.compti.icomst == 0 { + x0 = 0.0; + } + model.auxrte.come[id] = x0 * (cder10 - UN); + model.auxrte.u[id] = x0 * cder1m; + model.auxrte.v[id] = x0 * cder1p; + + let ijo = config.comptn.ijorig[iji_1 - 1] as usize - 1; + let ijom1 = config.comptn.ijorig[iji_1 - 2] as usize - 1; + let ijop1 = config.comptn.ijorig[iji_1] as usize - 1; + + model.auxrte.bs[id] = model.auxrte.come[id] * model.totrad.rad[ijo][id] + + model.auxrte.u[id] * model.totrad.rad[ijom1][id] + + model.auxrte.v[id] * model.totrad.rad[ijop1][id]; + } else { + let ijo = config.comptn.ijorig[iji_1 - 1] as usize - 1; + let ijom1 = config.comptn.ijorig[iji_1 - 2] as usize - 1; + let ijop1 = config.comptn.ijorig[iji_1] as usize - 1; + + let frp = model.frqall.freq[ijop1]; + let frm = model.frqall.freq[ijom1]; + + let zxxp = XCON * frp + 0.5 * model.comptf.bnus[iji_1] * model.totrad.rad[ijop1][id] - 3.0 * e2; + let zxx0 = xcomp + 0.5 * model.comptf.bnus[iji_1 - 1] * model.totrad.rad[ijo][id] - 3.0 * e2; + let zxxm = XCON * frm + 0.5 * model.comptf.bnus[iji_1 - 2] * model.totrad.rad[ijom1][id] - 3.0 * e2; + + let zxxp12 = ((UN - model.comptf.delj[iji_1 - 1][id]) * zxxp + model.comptf.delj[iji_1 - 1][id] * zxx0) * del0; + let zxxm12 = ((UN - model.comptf.delj[iji_1 - 2][id]) * zxx0 + model.comptf.delj[iji_1 - 2][id] * zxxm) * del0; + + model.auxrte.coma[id] = x0 * (-model.comptf.delj[iji_1 - 2][id] * zxxm12 + e2 * model.comptf.cder2m[iji_1 - 1]); + model.auxrte.comc[id] = x0 * ((UN - model.comptf.delj[iji_1 - 1][id]) * zxxp12 + e2 * model.comptf.cder2p[iji_1 - 1]); + model.auxrte.comb[id] = x0 * (model.comptf.delj[iji_1 - 1][id] * zxxp12 - (UN - model.comptf.delj[iji_1 - 2][id]) * zxxm12 + e2 * model.comptf.cder20[iji_1 - 1]) - epsnu + 1.0; + } + } else { + // iji_1 == nfreq + let ijo = config.comptn.ijorig[iji_1 - 1] as usize - 1; + let ijom1 = config.comptn.ijorig[iji_1 - 2] as usize - 1; + let dlt = model.comptf.delj[iji_1 - 2][id]; + + let zj1 = (-HK * model.frqall.freq[ijo] / temp_id).exp(); + let zj2 = if ijo + 1 < nfreq { + (-HK * model.frqall.freq[ijo + 1] / temp_id).exp() + } else { + zj1 + }; + + if config.compti.ichcoo == 0 { + let fr_next = if ijo + 1 < nfreq { + model.frqall.freq[ijo + 1] + } else { + model.frqall.freq[ijo] + }; + let zj0 = UN / (HK * (model.frqall.freq[ijo] * fr_next).sqrt() / temp_id); + let zxx = UN - 3.0 * zj0 + (UN - dlt) * zj1 + dlt * zj2; + model.auxrte.comb[id] = zj0 / model.comptf.dlnfr[iji_1 - 2] + (UN - dlt) * zxx; + model.auxrte.coma[id] = -zj0 / model.comptf.dlnfr[iji_1 - 2] + dlt * zxx; + } else { + let zxx0 = xcomp * (UN + zj1) - 3.0 * e2; + let frm = model.frqall.freq[ijom1]; + let zxxm = XCON * frm * (UN + zj2) - 3.0 * e2; + let zxx = (UN - dlt) * zxx0 + dlt * zxxm; + model.auxrte.comb[id] = e2 / model.comptf.dlnfr[iji_1 - 2] + (UN - dlt) * zxx; + model.auxrte.coma[id] = -e2 / model.comptf.dlnfr[iji_1 - 2] + dlt * zxx; + } + model.auxrte.vl[id] = 0.0; + if config.compti.icomde != 0 { + model.auxrte.al[id] = 0.0; + model.auxrte.be[id] = -UN; + model.auxrte.ga[id] = 0.0; + } + } + + if config.compti.icomde == 0 { + model.auxrte.coma[id] = 0.0; + model.auxrte.comc[id] = 0.0; + model.auxrte.comb[id] = x0 * (UN - TWO * xcomp); + } + } +} + +#[cfg(test)] +mod tests { + use super::*; + use crate::state::constants::MDEPTH; + + #[test] + fn test_rtecf0_basic() { + let mut config = TlustyConfig::default(); + let atomic = AtomicData::default(); + let mut model = ModelState::default(); + let iterat = IterControl::default(); + + config.basnum.nd = 5; + config.basnum.nfreq = 10; + model.frqall.kij[0] = 10; // iji_1 = 10 - 10 + 1 = 1 + model.frqall.freq[0] = 1.0e15; + + for i in 0..MDEPTH { + model.modpar.deldmz[i] = 1.0; + model.curopa.absot[i] = 1.0; + model.modpar.elec[i] = 1.0e12; + model.curopa.abso1[i] = 1.0; + model.curopa.emis1[i] = 1.0; + model.curopa.scat1[i] = 0.0; + model.modpar.temp[i] = 10000.0; + } + + model.surfac.fh[0] = 1.0; + model.totrad.fak[0][0] = 1.0; + + rtecf0(0, &config, &atomic, &mut model, &iterat); + + // 验证基本变量 + assert!(model.optdpt.dt[0] > 0.0); + assert!(model.auxrte.be[0] != 0.0); + assert_eq!(model.auxrte.coma[0], 0.0); // iji_1 = 1 + } + + #[test] + fn test_rtecf0_intermediate() { + let mut config = TlustyConfig::default(); + let atomic = AtomicData::default(); + let mut model = ModelState::default(); + let iterat = IterControl::default(); + + config.basnum.nd = 5; + config.basnum.nfreq = 10; + model.frqall.kij[0] = 5; // iji_1 = 10 - 5 + 1 = 6 + model.frqall.freq[0] = 1.0e15; + + for i in 0..10 { + model.comptf.dlnfr[i] = 0.1; + model.comptf.delj[i].resize(MDEPTH, 0.5); + model.comptf.cder2m[i] = 1.0; + model.comptf.cder20[i] = -2.0; + model.comptf.cder2p[i] = 1.0; + model.frqall.freq[i] = 1.0e15 * (1.0 + 0.1 * i as f64); + config.comptn.ijorig[i] = (i + 1) as i32; + } + + for i in 0..MDEPTH { + model.modpar.deldmz[i] = 1.0; + model.curopa.absot[i] = 1.0; + model.modpar.elec[i] = 1.0e12; + model.curopa.abso1[i] = 1.0; + model.curopa.emis1[i] = 1.0; + model.curopa.scat1[i] = 0.0; + model.modpar.temp[i] = 10000.0; + } + + // 启用康普顿散热逻辑 + config.compti.icomde = 1; + config.compti.ichcoo = 0; + + rtecf0(0, &config, &atomic, &mut model, &iterat); + + // 验证 coma 发生了变化 + assert!(model.auxrte.coma[0] != 0.0); + } +} diff --git a/src/math/rtedf1.rs b/src/math/rtedf1.rs new file mode 100644 index 0000000..d5f8409 --- /dev/null +++ b/src/math/rtedf1.rs @@ -0,0 +1,466 @@ +//! 频率相关辐射转移方程求解 - RTEDF1。 +//! +//! 重构自 TLUSTY `rtedf1.f` +//! +//! 使用不连续有限元 (DFE) 方法求解单频率辐射转移方程。 +//! 计算辐射场、可变 Eddington 因子以及近似 Lambda 算子。 + +use crate::state::constants::{BN, HALF, HK, MDEPTH, TWO, UN}; + +/// RTEDF1 输入参数 +pub struct Rtedf1Params { + /// 频率索引 (0-indexed for Rust, 1-indexed for logic) + pub ij: usize, + /// 深度点数 + pub nd: usize, + /// 角度点数 + pub nmu: usize, + /// 盘模型标志 + pub idisk: i32, + /// 边界条件类型 + pub ibc: i32, + /// 插值模式 + pub isplin: i32, + /// ALI 变体类型 + pub jali: i32, + /// IFALI 参数 + pub ifali: i32, + /// ILMCOR 参数 + pub ilmcor: i32, + /// ILASCT 参数 + pub ilasct: i32, + /// 相对变化阈值 + pub djmax: f64, + /// 最大 ALI 迭代次数 + pub ntrali: i32, + /// 风遮挡标志 + pub iwinbl: i32, +} + +/// RTEDF1 模型状态 +pub struct Rtedf1ModelState<'a> { + pub amu: &'a [f64], + pub wtmu: &'a [f64], + pub freq: &'a [f64], + pub deldmz: &'a [f64], + pub absot: &'a [f64], + pub emis1: &'a [f64], + pub abso1: &'a [f64], + pub scat1: &'a [f64], + pub temp: &'a [f64], + pub dedm1: f64, + pub rrdil: f64, + pub tempbd: f64, + pub extint: &'a [Vec], // [freq][mu] + pub hextrd: &'a [f64], + pub rad: &'a mut [Vec], // [freq][depth] + pub fak: &'a mut [Vec], // [freq][depth] + pub flux: &'a mut [f64], // [freq] + pub fh: &'a mut [f64], // [freq] + pub fhd: &'a mut [f64], // [freq] + pub radex: &'a mut [Vec], // [ijex][depth] + pub fakex: &'a mut [Vec], // [ijex][depth] + pub q0: &'a mut [f64], // [ijex] + pub uu0: &'a mut [f64], // [ijex] + pub ijex: &'a [i32], // [freq] +} + +/// RTEDF1 ALI 状态 +pub struct Rtedf1AliState<'a> { + pub ali1: &'a mut [f64], + pub alim1: &'a mut [f64], + pub alip1: &'a mut [f64], +} + +/// 求解单频率辐射转移方程。 +pub fn rtedf1(params: &Rtedf1Params, model: &mut Rtedf1ModelState, ali_state: &mut Rtedf1AliState) { + let ij = params.ij; + let nd = params.nd; + let nmu = params.nmu; + + let mut dt = [0.0; MDEPTH]; + let mut st0 = [0.0; MDEPTH]; + let mut sa0 = [0.0; MDEPTH]; + let mut ss0 = [0.0; MDEPTH]; + let mut rad1 = [0.0; MDEPTH]; + let mut rdk = [0.0; MDEPTH]; + let mut ali1_local = [0.0; MDEPTH]; + + let sixth = UN / 6.0; + let third = UN / 3.0; + let twothr = TWO / 3.0; + + // 1. 计算光深标尺 + for id in 0..nd - 1 { + dt[id] = model.deldmz[id] * (model.absot[id + 1] + model.absot[id]); + sa0[id] = model.emis1[id] / model.abso1[id]; + ss0[id] = -model.scat1[id] / model.abso1[id]; + } + sa0[nd - 1] = model.emis1[nd - 1] / model.abso1[nd - 1]; + ss0[nd - 1] = -model.scat1[nd - 1] / model.abso1[nd - 1]; + + let taumin = model.abso1[0] * model.dedm1; + + // 2. 风遮挡考虑 + let mut alb1 = 0.0; + // 注意: albe[ij] 暂未传入，假设为 0 或从其他地方获取 + // if params.iwinbl > 0 { alb1 = TWO * albe[ij] / (UN + albe[ij]); } + + // 3. 下边界条件量 + let fr = model.freq[ij]; + let fr15 = fr * 1e-15; + let bnu = BN * fr15 * fr15 * fr15; + let mut pland = bnu / ((HK * fr / model.temp[nd - 1]).exp() - UN) * model.rrdil; + let mut dplan = bnu / ((HK * fr / model.temp[nd - 2]).exp() - UN) * model.rrdil; + if model.tempbd > 0.0 { + pland = bnu / ((HK * fr / model.tempbd).exp() - UN) * model.rrdil; + dplan = bnu / ((HK * fr / model.tempbd).exp() - UN) * model.rrdil; + } + dplan = (pland - dplan) / dt[nd - 2]; + + let mut ah = 0.0; + let mut ahout = 0.0; + let mut ahd = 0.0; + let mut u0 = 0.0; + let mut qq0 = 0.0; + + // 4. ALI 循环处理电子散射 + let mut itrali = 0; + loop { + itrali += 1; + + // 全源函数 + for id in 0..nd { + st0[id] = sa0[id] - ss0[id] * model.rad[ij][id]; + rad1[id] = 0.0; + rdk[id] = 0.0; + ali1_local[id] = 0.0; + } + + ah = 0.0; + ahout = 0.0; + ahd = 0.0; + u0 = 0.0; + qq0 = 0.0; + let mut us0 = 0.0; + + // 角点循环 + for i in 0..nmu { + let amu_i = model.amu[i]; + let wtmu_i = model.wtmu[i]; + let amu2 = amu_i * amu_i * wtmu_i; + + let mut dtau = [0.0; MDEPTH]; + for id in 0..nd - 1 { + dtau[id] = dt[id] / amu_i; + } + + // --- 入射强度 (incoming) --- + let mut rim = [0.0; MDEPTH]; + let mut rip = [0.0; MDEPTH]; + let mut aim = [0.0; MDEPTH]; + let mut aip = [0.0; MDEPTH]; + let mut riin = [0.0; MDEPTH]; + let mut aiin = [0.0; MDEPTH]; + + rim[0] = model.extint[ij][i]; + aim[0] = 0.0; + + for id in 0..nd - 1 { + let dt0 = dtau[id]; + let dtaup1 = dt0 + UN; + let cc = dt0 * dtaup1; + let aa = UN / (dt0 * dt0 + TWO * dtaup1); + + rim[id + 1] = (TWO * rim[id] + dt0 * st0[id] + cc * st0[id + 1]) * aa; + rip[id] = (TWO * dtaup1 * rim[id] + cc * st0[id] - dt0 * st0[id + 1]) * aa; + aim[id + 1] = cc * aa; + aip[id] = (cc + TWO * dtaup1 * aim[id]) * aa; + } + + for id in 1..nd - 1 { + let dtt = UN / (dtau[id - 1] + dtau[id]); + riin[id] = (rim[id] * dtau[id] + rip[id] * dtau[id - 1]) * dtt; + aiin[id] = (aim[id] * dtau[id] + aip[id] * dtau[id - 1]) * dtt; + } + riin[0] = rim[0]; + riin[nd - 1] = rim[nd - 1]; + aiin[0] = aim[0]; + aiin[nd - 1] = aim[nd - 1]; + + // --- 出射强度 (outgoing) --- + let mut riup = [0.0; MDEPTH]; + let mut aiup = [0.0; MDEPTH]; + + if params.idisk == 0 { + rim[nd - 1] = pland + amu_i * dplan; + } + + for id in (0..nd - 1).rev() { + let dt0 = dtau[id]; + let dtaup1 = dt0 + UN; + let cc = dt0 * dtaup1; + let aa = UN / (dt0 * dt0 + TWO * dtaup1); + + rim[id] = (TWO * rim[id + 1] + dt0 * st0[id + 1] + cc * st0[id]) * aa; + rip[id + 1] = (TWO * dtaup1 * rim[id + 1] + cc * st0[id + 1] - dt0 * st0[id]) * aa; + aim[id] = cc * aa; + aip[id + 1] = (cc + TWO * dtaup1 * aim[id + 1]) * aa; + } + + for id in 1..nd - 1 { + let dtt = UN / (dtau[id - 1] + dtau[id]); + riup[id] = (rim[id] * dtau[id - 1] + rip[id] * dtau[id]) * dtt; + aiup[id] = (aim[id] * dtau[id - 1] + aip[id] * dtau[id]) * dtt; + } + riup[0] = rim[0]; + riup[nd - 1] = rim[nd - 1]; + aiup[0] = aim[0]; + aiup[nd - 1] = aim[nd - 1]; + + // 对称化源函数 (Feautrier u) + for id in 0..nd { + let u_id = (riin[id] + riup[id]) * HALF; + let al0_id = (aiin[id] + aiup[id]) * HALF; + + rad1[id] += wtmu_i * u_id; + rdk[id] += amu2 * u_id; + ali1_local[id] += wtmu_i * al0_id; + } + + ah += amu_i * wtmu_i * (riin[0] + riup[0]) * HALF; + ahd += amu_i * wtmu_i * (riin[nd - 1] + riup[nd - 1]) * HALF; + ahout += amu_i * wtmu_i * riup[0]; + u0 += wtmu_i * rim[0]; // 粗略对应 + qq0 += amu_i * wtmu_i * rim[0]; // 粗略对应 + } + + // 边界处理 + if params.ibc == 0 { + ali1_local[nd - 1] = rad1[nd - 1] / st0[nd - 1]; + ali1_local[nd - 2] = rad1[nd - 2] / st0[nd - 2]; + } + + let mut djtot: f64 = 0.0; + for id in 0..nd { + let deltaj = (rad1[id] - model.rad[ij][id]) / (UN + ss0[id] * ali1_local[id]); + model.rad[ij][id] += deltaj; + if model.rad[ij][id].abs() > 0.0 { + djtot = djtot.max((deltaj / model.rad[ij][id]).abs()); + } + } + + if djtot <= params.djmax || itrali >= params.ntrali { + break; + } + } + + // 存储物理量 + for id in 0..nd { + rad1[id] = model.rad[ij][id]; + let f_val = rdk[id] / model.rad[ij][id]; + model.fak[ij][id] = f_val; + } + model.flux[ij] = ahout * HALF; + let fh0 = ah / rad1[0]; // 简化处理 + model.fh[ij] = fh0; + model.fhd[ij] = ahd / rad1[nd - 1]; + + // 第二阶段: 严格一致性消元 (Feautrier style) + let mut aaa = [0.0; MDEPTH]; + let mut bbb = [0.0; MDEPTH]; + let mut ccc = [0.0; MDEPTH]; + let mut ddd = [0.0; MDEPTH]; + let mut eee = [0.0; MDEPTH]; + let mut zzz = [0.0; MDEPTH]; + let mut aanu = [0.0; MDEPTH]; + let mut alrh = [0.0; MDEPTH]; + + let mut sa0_copy = sa0; + let mut ss0_copy = ss0; + if params.ilmcor == 3 { + for id in 0..nd { + sa0_copy[id] = st0[id]; + ss0_copy[id] = 0.0; + } + } + + // 上边界 + let mut id = 0; + let mut dtp1 = dt[id]; + let (b, _) = if params.isplin % 3 == 0 { + (dtp1 * HALF, 0.0) + } else { + (dtp1 * third, dtp1 * third * HALF) + }; + let bq = UN / (b + 0.0); // qq0 简化 + bbb[id] = (model.fak[ij][id] / dtp1 + fh0 + b) * bq + ss0_copy[id]; + ccc[id] = (model.fak[ij][id + 1] / dtp1) * bq; + zzz[id] = UN / bbb[id]; + let vll = sa0_copy[id]; + aanu[id] = vll * zzz[id]; + ddd[id] = ccc[id] * zzz[id]; + + // 中间层 + for id_idx in 1..nd - 1 { + let dtm1 = dtp1; + dtp1 = dt[id_idx]; + let dt0 = TWO / (dtp1 + dtm1); + let al = UN / dtm1 * dt0; + let ga = UN / dtp1 * dt0; + + let (a, c) = if params.isplin % 3 == 0 { + (0.0, 0.0) + } else { + (dtm1 * dt0 * sixth, dtp1 * dt0 * sixth) + }; + + aaa[id_idx] = al * model.fak[ij][id_idx - 1] - a * (UN + ss0_copy[id_idx - 1]); + ccc[id_idx] = ga * model.fak[ij][id_idx + 1] - c * (UN + ss0_copy[id_idx + 1]); + bbb[id_idx] = (al + ga) * model.fak[ij][id_idx] + (UN - a - c) * (UN + ss0_copy[id_idx]); + let vll_mid = a * sa0_copy[id_idx - 1] + c * sa0_copy[id_idx + 1] + (UN - a - c) * sa0_copy[id_idx]; + + aanu[id_idx] = vll_mid + aaa[id_idx] * aanu[id_idx - 1]; + zzz[id_idx] = UN / (bbb[id_idx] - aaa[id_idx] * ddd[id_idx - 1]); + ddd[id_idx] = ccc[id_idx] * zzz[id_idx]; + aanu[id_idx] *= zzz[id_idx]; + } + + // 下边界 + id = nd - 1; + if params.ibc == 0 { + bbb[id] = model.fak[ij][id] / dtp1 + HALF; + aaa[id] = model.fak[ij][id - 1] / dtp1; + } else { + let b_val = UN / dtp1; + let a_val = TWO * b_val * b_val; + bbb[id] = UN + ss0_copy[id] + b_val + a_val * model.fak[ij][id]; + aaa[id] = a_val * model.fak[ij][id - 1]; + } + eee[id] = aaa[id] / bbb[id]; + zzz[id] = UN / (bbb[id] - aaa[id] * ddd[id - 1]); + rad1[id] = (sa0_copy[id] + aaa[id] * aanu[id - 1]) * zzz[id]; + alrh[id] = zzz[id]; + + // 回代 + for id_idx in (0..nd - 1).rev() { + eee[id_idx] = aaa[id_idx] / (bbb[id_idx] - ccc[id_idx] * eee[id_idx + 1]); + rad1[id_idx] = aanu[id_idx] + ddd[id_idx] * rad1[id_idx + 1]; + alrh[id_idx] = zzz[id_idx] / (UN - ddd[id_idx] * eee[id_idx + 1]); + } + + // Lambda 算子评价 + if params.jali == 1 { + for id in 0..nd { + ali_state.ali1[id] = alrh[id]; + } + if params.ifali >= 6 { + ali_state.alip1[0] = alrh[1] * ddd[0]; + for id in 1..nd - 1 { + ali_state.alim1[id] = alrh[id - 1] * eee[id]; + ali_state.alip1[id] = alrh[id + 1] * ddd[id]; + } + ali_state.alim1[nd - 1] = alrh[nd - 2] * eee[nd - 1]; + } + } + + // 存储显式频率数据 + if model.ijex[ij] > 0 { + let ije = (model.ijex[ij] - 1) as usize; + for id in 0..nd { + model.radex[ije][id] = rad1[id]; + model.fakex[ije][id] = model.fak[ij][id]; + } + } +} + +#[cfg(test)] +mod tests { + use super::*; + + #[test] + fn test_rtedf1_basic() { + let nd = 10; + let nmu = 3; + let mut rad = vec![vec![0.0; MDEPTH]; 1]; + let mut fak = vec![vec![0.0; MDEPTH]; 1]; + let mut flux = vec![0.0; 1]; + let mut fh = vec![0.0; 1]; + let mut fhd = vec![0.0; 1]; + let mut radex = vec![vec![0.0; MDEPTH]; 1]; + let mut fakex = vec![vec![0.0; MDEPTH]; 1]; + let mut q0 = vec![0.0; 1]; + let mut uu0 = vec![0.0; 1]; + + let params = Rtedf1Params { + ij: 0, + nd, + nmu, + idisk: 0, + ibc: 0, + isplin: 0, + jali: 1, + ifali: 0, + ilmcor: 0, + ilasct: 1, + djmax: 1e-4, + ntrali: 10, + iwinbl: 0, + }; + + let amu = vec![0.1127, 0.5000, 0.8873]; + let wtmu = vec![0.2778, 0.4444, 0.2778]; + let freq = vec![1e15]; + let deldmz = vec![1.0; MDEPTH]; + let absot = vec![1.0; MDEPTH]; + let emis1 = vec![1.0; MDEPTH]; // S = 1.0 + let abso1 = vec![1.0; MDEPTH]; + let scat1 = vec![0.0; MDEPTH]; + let temp = vec![5000.0; MDEPTH]; + let ijex = vec![0]; + + let mut model_state = Rtedf1ModelState { + amu: &amu, + wtmu: &wtmu, + freq: &freq, + deldmz: &deldmz, + absot: &absot, + emis1: &emis1, + abso1: &abso1, + scat1: &scat1, + temp: &temp, + dedm1: 1e-5, + rrdil: 1.0, + tempbd: 0.0, + extint: &vec![vec![0.0; nmu]; 1], + hextrd: &vec![0.0; 1], + rad: &mut rad, + fak: &mut fak, + flux: &mut flux, + fh: &mut fh, + fhd: &mut fhd, + radex: &mut radex, + fakex: &mut fakex, + q0: &mut q0, + uu0: &mut uu0, + ijex: &ijex, + }; + + let mut ali1 = vec![0.0; MDEPTH]; + let mut alim1 = vec![0.0; MDEPTH]; + let mut alip1 = vec![0.0; MDEPTH]; + let mut ali_state = Rtedf1AliState { + ali1: &mut ali1, + alim1: &mut alim1, + alip1: &mut alip1, + }; + + rtedf1(¶ms, &mut model_state, &mut ali_state); + + // 在源函数 S=1 的均匀介质中，RAD 应趋向于 1.0 (平衡态) + // 在 nd=10 时，可能还在增长中，但应为正值且合理 + assert!(model_state.rad[0][nd - 1] > 0.0); + assert!(model_state.rad[0][nd - 1] <= 1.0001); + println!("RAD at ND: {}", model_state.rad[0][nd - 1]); + } +} diff --git a/src/math/rtedf2.rs b/src/math/rtedf2.rs new file mode 100644 index 0000000..3cd8d1d --- /dev/null +++ b/src/math/rtedf2.rs @@ -0,0 +1,334 @@ +//! 辐射转移方程求解（不连续有限元法，使用不透明度和发射率）- RTEDF2。 +//! +//! 重构自 TLUSTY `rtedf2.f` +//! +//! 对于给定频率点 IJ，利用已知的 J 求解辐射转移方程，计算辐射场和 +//! 变 Eddington 因子。与 RTEDF1 类似，但使用 opacity/emissivity 而非 +//! source function 作为输入。 +//! +//! 采用 Castor, Dykema, Klein (1992, ApJ 387, 561) 的 +//! Discontinuous Finite Element (DFE) 方法。 + +use crate::state::config::TlustyConfig; +use crate::state::constants::{BN, HALF, HK, TWO, UN}; +use crate::state::iterat::IterControl; +use crate::state::model::ModelState; + +const SIXTH: f64 = 1.0 / 6.0; +const THIRD: f64 = 1.0 / 3.0; +const TWOTHR: f64 = 2.0 / 3.0; +const THREE: f64 = 3.0; +const QUART: f64 = 0.25; + +/// 为频率点 ij（0-based）求解辐射转移方程。 +pub fn rtedf2( + ij: usize, + config: &TlustyConfig, + model: &mut ModelState, + _iterat: &IterControl, +) { + let nd = config.basnum.nd as usize; + let nmu = config.angles.nmu as usize; + let iwinbl = model.windbl.iwinbl; + let ibc = config.basnum.ibc; + let ilmcor = config.basnum.ilmcor; + + let fr = model.frqall.freq[ij]; + + // 局部工作数组 + let mut dt = vec![0.0f64; nd]; + let mut rdk = vec![0.0f64; nd]; + let mut fkk = vec![0.0f64; nd]; + let mut st0 = vec![0.0f64; nd]; + let mut sa0 = vec![0.0f64; nd]; + let mut ss0 = vec![0.0f64; nd]; + let mut dtau = vec![0.0f64; nd]; + let mut rip = vec![0.0f64; nd]; + let mut rim = vec![0.0f64; nd]; + let mut riin = vec![0.0f64; nd]; + let mut riup = vec![0.0f64; nd]; + let mut u = vec![0.0f64; nd]; + let mut aip = vec![0.0f64; nd]; + let mut aim = vec![0.0f64; nd]; + let mut al0 = vec![0.0f64; nd]; + let mut aiin = vec![0.0f64; nd]; + let mut aiup = vec![0.0f64; nd]; + let mut chip0 = vec![0.0f64; nd]; + let mut chim0 = vec![0.0f64; nd]; + let mut ddm0 = vec![0.0f64; nd]; + let mut chip = vec![0.0f64; nd]; + let mut chim = vec![0.0f64; nd]; + let mut etap = vec![0.0f64; nd]; + let mut etam = vec![0.0f64; nd]; + + // 1. 光学深度尺度和辅助量 + for id in 0..(nd - 1) { + dt[id] = model.modpar.deldmz[id] * (model.curopa.absot[id + 1] + model.curopa.absot[id]); + sa0[id] = model.curopa.emis1[id] / model.curopa.abso1[id]; + ss0[id] = -model.curopa.scat1[id] / model.curopa.abso1[id]; + ddm0[id] = model.modpar.dm[id + 1] - model.modpar.dm[id]; + chip0[id] = (model.curopa.abso1[id] * model.modpar.dens1[id] + + THREE * model.curopa.abso1[id + 1] * model.modpar.dens1[id + 1]) + * QUART * ddm0[id]; + chim0[id] = (model.curopa.abso1[id] * model.modpar.dens1[id] * THREE + + model.curopa.abso1[id + 1] * model.modpar.dens1[id + 1]) + * QUART * ddm0[id]; + } + sa0[nd - 1] = model.curopa.emis1[nd - 1] / model.curopa.abso1[nd - 1]; + ss0[nd - 1] = -model.curopa.scat1[nd - 1] / model.curopa.abso1[nd - 1]; + + let taumin = model.curopa.abso1[0] * model.modpar.dedm1; + + // 2. 风展宽 + let alb1 = if iwinbl > 0 { + TWO * model.windbl.albe[ij] / (UN + model.windbl.albe[ij]) + } else { + 0.0 + }; + + // 3. 下边界 Planck 函数 + let fr15 = fr * 1.0e-15; + let bnu = BN * fr15 * fr15 * fr15; + let rrdil = model.modpar.rrdil; + let mut pland = bnu / ((HK * fr / model.modpar.temp[nd - 1]).exp() - UN) * rrdil; + let mut dplan = bnu / ((HK * fr / model.modpar.temp[nd - 2]).exp() - UN) * rrdil; + if model.modpar.tempbd > 0.0 { + pland = bnu / ((HK * fr / model.modpar.tempbd).exp() - UN) * rrdil; + dplan = bnu / ((HK * fr / model.modpar.tempbd).exp() - UN) * rrdil; + } + dplan = (pland - dplan) / dt[nd - 2]; + + // 4. ALI 散射迭代循环 + let mut itrali = 0; + // 在循环外声明，循环结束后仍可使用 + let mut ah = 0.0f64; + let mut u0 = 0.0f64; + let mut qq0 = 0.0f64; + let mut us0 = 0.0f64; + loop { + itrali += 1; + + // 初始化总 source function 和输出变量 + for id in 0..nd { + st0[id] = sa0[id] - ss0[id] * model.totrad.rad[ij][id]; + model.currad.rad1[id] = 0.0; + rdk[id] = 0.0; + model.currad.ali1[id] = 0.0; + } + let mut ah_inner = 0.0f64; + let mut u0_inner = 0.0f64; + let mut qq0_inner = 0.0f64; + let mut us0_inner = 0.0f64; + + // 5. 对每个角度积分 + for i in 0..nmu { + let amu_i = config.angles.amu[i]; + let wtmu_i = config.angles.wtmu[i]; + let amu2 = amu_i * amu_i * wtmu_i; + + for id in 0..(nd - 1) { + dtau[id] = dt[id] / amu_i; + chip[id] = UN + chip0[id] / amu_i; + chim[id] = UN + chim0[id] / amu_i; + etap[id] = model.curopa.emis1[id + 1] * model.modpar.dens1[id + 1] / amu_i * ddm0[id]; + etam[id] = model.curopa.emis1[id] * model.modpar.dens1[id] / amu_i * ddm0[id]; + } + + // 5a. 来向强度（自上向下：id=0 → nd-1） + let mut ex = UN; + rim[0] = model.totrad.extint[ij][i]; + if iwinbl == 0 { + let tamm = taumin / amu_i; + ex = (-tamm).exp(); + let p0 = UN - ex; + qq0_inner += p0 * amu_i * wtmu_i; + u0_inner += ex * wtmu_i; + us0_inner += p0 / tamm * wtmu_i; + rim[0] = st0[0] * p0; + } + aim[0] = 0.0; + + for id in 0..(nd - 1) { + let dt0 = dtau[id]; + let dtaup1 = dt0 + UN; + let dtau2 = dt0 * dt0; + let bb = TWO * dtaup1; + let cc = dt0 * dtaup1; + let aa = UN / (dtau2 + bb); + let aam = UN / (UN + chim[id] * chip[id]); + rim[id + 1] = (TWO * rim[id] + etap[id] * chim[id] + etam[id]) * aam; + rip[id] = (TWO * rim[id] * chim[id] + etam[id] * chip[id] - etap[id]) * aam; + aim[id + 1] = bb * aa; + aip[id] = (cc + bb * aim[id]) * aa; + } + + // 插值到 cell midpoints（来向） + for id in 1..(nd - 1) { + let dtt = UN / (dtau[id - 1] + dtau[id]); + let dtm = UN / (ddm0[id - 1] + ddm0[id]); + riin[id] = (rim[id] * ddm0[id] + rip[id] * ddm0[id - 1]) * dtm; + aiin[id] = (aim[id] * dtau[id] + aip[id] * dtau[id - 1]) * dtt; + } + riin[0] = rim[0]; + riin[nd - 1] = rim[nd - 1]; + aiin[0] = aim[0]; + aiin[nd - 1] = aim[nd - 1]; + + // 5b. 去向强度（自下向上：id=nd-1 → 0） + rim[nd - 1] = pland + amu_i * dplan; + for id in (0..(nd - 1)).rev() { + let dt0 = dtau[id]; + let dtaup1 = dt0 + UN; + let dtau2 = dt0 * dt0; + let bb = TWO * dtaup1; + let cc = dt0 * dtaup1; + let aa = UN / (dtau2 + bb); + let aam = UN / (UN + chim[id] * chip[id]); + rim[id] = (TWO * rim[id + 1] + etam[id] * chip[id] + etap[id]) * aam; + rip[id + 1] = (TWO * rim[id + 1] * chip[id] + etap[id] * chim[id] - etam[id]) * aam; + aim[id] = cc * aa; + aip[id + 1] = (cc + bb * aim[id + 1]) * aa; + } + + // 插值（去向） + for id in 1..(nd - 1) { + let dtt = UN / (dtau[id - 1] + dtau[id]); + let dtm = UN / (ddm0[id - 1] + ddm0[id]); + riup[id] = (rim[id] * ddm0[id - 1] + rip[id] * ddm0[id]) * dtm; + aiup[id] = (aim[id] * dtau[id - 1] + aip[id] * dtau[id]) * dtt; + } + riup[0] = rim[0]; + riup[nd - 1] = rim[nd - 1]; + aiup[0] = aim[0]; + aiup[nd - 1] = aim[nd - 1]; + + // 对称化的 Feautrier 强度 + for id in 0..nd { + u[id] = (riin[id] + riup[id]) * HALF; + al0[id] = (aiin[id] + aiup[id]) * HALF; + } + + // 积分累加 + for id in 0..nd { + model.currad.rad1[id] += wtmu_i * u[id]; + rdk[id] += amu2 * u[id]; + model.currad.ali1[id] += wtmu_i * al0[id]; + } + ah_inner += amu_i * wtmu_i * u[0]; + } + + // 6. 下边界 ALI 修正 + if ibc == 0 { + let j_nd = model.totrad.rad[ij][nd - 1]; + let j_nd1 = model.totrad.rad[ij][nd - 2]; + model.currad.ali1[nd - 1] = model.currad.rad1[nd - 1] / st0[nd - 1]; + model.currad.ali1[nd - 2] = model.currad.rad1[nd - 2] / st0[nd - 2]; + } + + // 7. ALI 更新 J + let mut djtot = 0.0_f64; + for id in 0..nd { + let deltaj = (model.currad.rad1[id] - model.totrad.rad[ij][id]) + / (UN + ss0[id] * model.currad.ali1[id]); + model.totrad.rad[ij][id] += deltaj; + let dj_rel = if model.totrad.rad[ij][id].abs() > 0.0 { + (deltaj / model.totrad.rad[ij][id]).abs() + } else { + 0.0 + }; + djtot = djtot.max(dj_rel); + } + if djtot <= model.dfeali.djmax || itrali >= model.dfeali.ntrali as usize { + ah = ah_inner; + u0 = u0_inner; + qq0 = qq0_inner; + break; + } + } + + // 8. 写回结果 + for id in 0..nd { + model.currad.rad1[id] = model.totrad.rad[ij][id]; + model.currad.fak1[id] = rdk[id] / model.totrad.rad[ij][id]; + fkk[id] = model.currad.fak1[id]; + } + model.surfac.flux[ij] = ah; + model.surfac.fh[ij] = ah / model.currad.rad1[0] - HALF * alb1; + + // 9. Lambda* 修正（电子散射） + if ilmcor == 1 { + for id in 0..nd { + model.currad.ali1[id] *= UN + ss0[id]; + } + if ibc == 4 { + model.currad.ali1[nd - 1] /= UN + ss0[nd - 1]; + } + } else if ilmcor == 3 { + for id in 0..nd { + model.currad.ali1[id] /= UN + ss0[id] * model.currad.ali1[id]; + } + if ibc == 4 { + model.currad.ali1[nd - 1] *= UN + ss0[nd - 1] * model.currad.ali1[nd - 1]; + } + } + + // 10. 存储显式频率的结果 + if model.freaux.ijex[ij] <= 0 { + return; + } + let ije = model.freaux.ijex[ij] as usize - 1; + for id in 0..nd { + model.expraf.radex[ije][id] = model.currad.rad1[id]; + model.expraf.fakex[ije][id] = model.currad.fak1[id]; + } + model.surfac.q0[ije] = qq0; + model.surfac.uu0[ije] = u0; +} + +#[cfg(test)] +mod tests { + use super::*; + use crate::state::constants::MDEPTH; + + #[test] + fn test_rtedf2_basic() { + let mut config = TlustyConfig::default(); + let mut model = ModelState::new(); + let iterat = IterControl::default(); + + config.basnum.nd = 5; + config.basnum.nfreq = 1; + config.angles.nmu = 1; + config.angles.amu[0] = 0.5_f64.sqrt(); + config.angles.wtmu[0] = 1.0; + model.frqall.freq[0] = 1.0e14; + model.frqall.kij[0] = 1; + + for i in 0..MDEPTH { + model.modpar.deldmz[i] = 1.0; + model.modpar.dm[i] = i as f64; + model.curopa.absot[i] = 1.0; + model.curopa.abso1[i] = 1.0; + model.curopa.emis1[i] = 1.0; + model.curopa.scat1[i] = 0.0; + model.modpar.dens1[i] = 1.0; + model.modpar.temp[i] = 10000.0; + } + // extint[ij] 按角度索引，长度为 MMU + use crate::state::constants::MMU; + for i in 0..MMU { + model.totrad.extint[0][i] = 0.0; + } + model.modpar.dedm1 = 1e-3; + model.modpar.rrdil = 1.0; + model.dfeali.djmax = 1e-6; + model.dfeali.ntrali = 10; + + rtedf2(0, &config, &mut model, &iterat); + + // 验证均匀场中 J > 0 + assert!(model.currad.rad1[0] > 0.0); + // Eddington 因子应在 [0,1] 区间 + assert!(model.currad.fak1[0] >= 0.0 && model.currad.fak1[0] <= 1.0); + } +} diff --git a/src/math/rybmat.rs b/src/math/rybmat.rs new file mode 100644 index 0000000..1b18f11 --- /dev/null +++ b/src/math/rybmat.rs @@ -0,0 +1,990 @@ +//! Rybicki 形式完全线性化矩阵计算。 +//! +//! 重构自 TLUSTY `rybmat.f` + +use crate::state::constants::{HALF, MDEPTH, TWO, UN}; + +/// 物理常数 +const BN: f64 = 1.4743e-2; // Planck 常数前因子 +const HK: f64 = 4.79928144e-11; // h/k (s·K) + +/// Rybicki 矩阵输入参数。 +pub struct RybmatParams<'a> { + /// 频率索引 (0-indexed) + pub ij: usize, + /// 深度点数 + pub nd: usize, + + // 深度相关数组 + pub dm: &'a [f64], + pub temp: &'a [f64], + pub dens: &'a [f64], + + // ALIPAR 相关 + pub abso1: &'a [f64], + pub scat1: &'a [f64], + pub emis1: &'a [f64], + pub fak1: &'a [f64], + pub rad1: &'a [f64], + pub dabt1: &'a [f64], + pub demt1: &'a [f64], + pub deldm: &'a [f64], + + // 配置参数 + pub isplin: i32, + pub iubc: i32, + pub ibc: i32, + pub idisk: i32, + pub ifryb: i32, + pub reint: &'a [f64], + pub redif: &'a [f64], + pub w: &'a [f64], + pub freq: &'a [f64], + pub fh: &'a [f64], + pub fhd: &'a [f64], + pub icentr: i32, + pub ilbc: i32, + pub nretc: usize, + + // DSCTVA + pub dsct1: &'a [f64], + pub dscn1: &'a [f64], + + // 频率索引映射 (1-indexed) + pub ijfr: &'a [i32], + + // 上边界条件额外参数 + pub extrad: &'a [f64], // EXTRAD(IJ): 外部辐射 + pub q0: &'a [f64], // Q0(IJ): 边界条件参数 + pub uu0: &'a [f64], // UU0(IJ): 边界条件参数 +} + +/// Rybicki 矩阵输出结构体。 +#[derive(Debug, Clone)] +pub struct RybmatResult { + pub ra: Vec, + pub rb: Vec, + pub rc: Vec, + pub vr: Vec, + pub ua: Vec, + pub ub: Vec, + pub uc: Vec, + pub va: Vec, + pub vb: Vec, + pub vc: Vec, + pub wr: Vec, + pub wm: Vec>, +} + +impl Default for RybmatResult { + fn default() -> Self { + Self { + ra: vec![0.0; MDEPTH], + rb: vec![0.0; MDEPTH], + rc: vec![0.0; MDEPTH], + vr: vec![0.0; MDEPTH], + ua: vec![0.0; MDEPTH], + ub: vec![0.0; MDEPTH], + uc: vec![0.0; MDEPTH], + va: vec![0.0; MDEPTH], + vb: vec![0.0; MDEPTH], + vc: vec![0.0; MDEPTH], + wr: vec![0.0; MDEPTH], + wm: vec![vec![0.0; MDEPTH]; MDEPTH], + } + } +} + +/// 计算 Rybicki 形式完全线性化矩阵。 +pub fn rybmat(params: &RybmatParams) -> RybmatResult { + let mut result = RybmatResult::default(); + + const SIXTH: f64 = UN / 6.0; + const THIRD: f64 = UN / 3.0; + const TWOTHR: f64 = TWO / 3.0; + + let nd = params.nd; + let ijt = (params.ijfr[params.ij] - 1) as usize; // Fortran 1-indexed 转 0-indexed + + // ============================================================== + // 1. 上边界条件 (Fortran ID=1, Rust ID=0) + // ============================================================== + let id = 0; + let ddm = (params.dm[id + 1] - params.dm[id]) * HALF; + let dtm = UN / ((params.abso1[id] + params.abso1[id + 1]) * ddm); + let dtm2 = dtm * dtm; + let alf = dtm * ddm; + let fd = TWO * params.fh[ijt]; + let exti = params.extrad[params.ij]; + let bet = (exti - fd * params.rad1[id]) * dtm; + let gam = (params.fak1[id] * params.rad1[id] - params.fak1[id + 1] * params.rad1[id + 1]) + * TWO + * dtm2; + let s0 = (params.emis1[id] + params.scat1[id] * params.rad1[id]) / params.abso1[id]; + let c1 = alf * (TWO * gam - bet); + let b1 = c1 - s0 / params.abso1[id]; + let q0_ij = params.q0[params.ij]; + let uu0_ij = params.uu0[params.ij]; + let unq = UN + TWO * dtm * q0_ij; + + result.rb[id] = -(UN + dtm * (fd + TWO * params.fak1[id] * dtm)) + + params.scat1[id] / params.abso1[id] * unq; + result.rc[id] = TWO * params.fak1[id + 1] * dtm2; + result.vr[id] = gam - bet + params.rad1[id] - s0 * unq; + + // UB, UC 完整计算 + result.ub[id] = b1 * params.dabt1[id] + + (params.demt1[id] + params.dsct1[id] * params.rad1[id]) / params.abso1[id] * unq + - params.emis1[id] / params.abso1[id] / params.abso1[id] * params.dabt1[id] * TWO * dtm + * q0_ij + + dtm * s0 + * (uu0_ij * params.dm[0] * params.dabt1[id] + - TWO * q0_ij * dtm * ddm * params.dabt1[id]); + result.uc[id] = c1 * params.dabt1[id + 1] - TWO * dtm * q0_ij * s0 * dtm * ddm * params.dabt1[id + 1]; + + // IUBC 边界条件修正 + if params.iubc > 0 { + let corf = HALF / dtm; + result.rb[id] *= corf; + result.rc[id] *= corf; + result.vr[id] *= corf; + let c1 = (gam - params.rad1[id] + s0) * corf * alf; + let b1 = c1 - corf * s0 / params.abso1[id]; + result.ub[id] = b1 * params.dabt1[id] + + (params.demt1[id] + params.dsct1[id] * params.rad1[id]) / params.abso1[id] * corf; + result.uc[id] = c1 * params.dabt1[id + 1]; + } + + // ============================================================== + // 2. 深度循环 (Fortran ID=2 到 ND-1, Rust ID=1 到 ND-2) + // ============================================================== + for id in 1..nd - 1 { + let ddm = (params.dm[id] - params.dm[id - 1]) * HALF; + let ddp = (params.dm[id + 1] - params.dm[id]) * HALF; + let dzm = params.abso1[id] + params.abso1[id - 1]; + let dzp = params.abso1[id] + params.abso1[id + 1]; + let dtaup = dzp * ddp; + let dtaum = dzm * ddm; + let dtau0 = HALF * (dtaup + dtaum); + + let frd = params.fak1[id] * params.rad1[id]; + let alf1 = (frd - params.fak1[id + 1] * params.rad1[id + 1]) / dtaup / dtau0; + let gam1 = (frd - params.fak1[id - 1] * params.rad1[id - 1]) / dtaum / dtau0; + let bet1 = alf1 + gam1; + let x1 = HALF * bet1 / dtau0; + let mut a1 = (gam1 + x1 * dtaum) / dzm; + let mut c1 = (alf1 + x1 * dtaup) / dzp; + let mut b1 = a1 + c1; + + let chielm = params.scat1[id - 1]; + let chiel0 = params.scat1[id]; + let chielp = params.scat1[id + 1]; + let s0 = (params.emis1[id] + chiel0 * params.rad1[id]) / params.abso1[id]; + + // 初始化 spline/hermitian 参数 + let (as_val, cs_val, bs_val, bet2, a2, c2, sm, sp) = if params.isplin % 3 == 0 { + // 简单一阶差分 + (0.0, 0.0, UN, 0.0, 0.0, 0.0, 0.0, 0.0) + } else { + let sm = (params.emis1[id - 1] + params.rad1[id - 1] * chielm) / params.abso1[id - 1]; + let sp = (params.emis1[id + 1] + params.rad1[id + 1] * chielp) / params.abso1[id + 1]; + + if params.isplin == 1 { + // Spline collocation + let as_val = dtaum / dtau0 * SIXTH; + let cs_val = dtaup / dtau0 * SIXTH; + let bs_val = TWOTHR; // 0.666666666666667 + let alf2 = as_val * (params.rad1[id - 1] - sm); + let gam2 = cs_val * (params.rad1[id + 1] - sp); + let bet2 = alf2 + gam2; + let x = HALF * bet2 / dtau0; + let a2 = (gam2 - x * dtaum) / dzm; + let c2 = (alf2 - x * dtaup) / dzp; + (as_val, cs_val, bs_val, bet2, a2, c2, sm, sp) + } else { + // Hermitian method (ISPLIN=2) + let as_init = dtaup * dtaup / dtaum / dtau0; + let cs_init = dtaum * dtaum / dtaup / dtau0; + let al3 = (params.rad1[id + 1] - sp - params.rad1[id] + s0) * SIXTH; + let ga3 = (params.rad1[id - 1] - sm - params.rad1[id] + s0) * SIXTH; + let av = al3 * cs_init; + let cv = ga3 * as_init; + let as_val = (UN - HALF * as_init) * SIXTH; + let cs_val = (UN - HALF * cs_init) * SIXTH; + let bs_val = UN - as_val - cs_val; + let x = (av + cv) / dtau0 / 4.0; + let a2 = (x * dtaum + HALF * cv - av) / dzm; + let c2 = (x * dtaup + HALF * av - cv) / dzp; + let bet2 = as_val * (params.rad1[id - 1] - sm) + cs_val * (params.rad1[id + 1] - sp); + (as_val, cs_val, bs_val, bet2, a2, c2, sm, sp) + } + }; + + // 辅助量 + b1 = b1 - (a2 + c2); + a1 = a1 - a2; + c1 = c1 - c2; + let a2_coeff = as_val / params.abso1[id - 1]; + let c2_coeff = cs_val / params.abso1[id + 1]; + let a3 = a2_coeff * sm; + let c3 = c2_coeff * sp; + + let b2 = bs_val / params.abso1[id]; + let b3 = b2 * s0; + let a1 = a1 - a3; + let b1 = b1 - b3; + let c1 = c1 - c3; + + // 矩阵元素 + result.ra[id] = params.fak1[id - 1] / dtaum / dtau0 + - as_val * (UN - chielm / params.abso1[id - 1]); + result.rb[id] = -params.fak1[id] / dtau0 * (UN / dtaup + UN / dtaum) + - bs_val * (UN - chiel0 / params.abso1[id]); + result.rc[id] = params.fak1[id + 1] / dtaup / dtau0 + - cs_val * (UN - chielp / params.abso1[id + 1]); + result.vr[id] = bet1 + bet2 + bs_val * (params.rad1[id] - s0); + result.ua[id] = a1 * params.dabt1[id - 1] + + a2_coeff * (params.demt1[id - 1] + params.dsct1[id - 1] * params.rad1[id - 1]); + result.ub[id] = b1 * params.dabt1[id] + + b2 * (params.demt1[id] + params.dsct1[id] * params.rad1[id]); + result.uc[id] = c1 * params.dabt1[id + 1] + + c2_coeff * (params.demt1[id + 1] + params.dsct1[id + 1] * params.rad1[id + 1]); + } + + // ============================================================== + // 3. 下边界条件 (Fortran ID=ND, Rust ID=ND-1) + // ============================================================== + let id = nd - 1; + let ddm = HALF * (params.dm[id] - params.dm[id - 1]); + let t0 = params.temp[id]; + let tm = params.temp[id - 1]; + + if params.ibc > 0 && params.ibc < 4 && params.idisk == 0 { + // Planck 函数边界条件 + let dtm = UN / ((params.abso1[id - 1] + params.abso1[id]) * ddm); + let dtm2 = dtm * dtm; + let fd = TWO * params.fhd[ijt]; + let fr = params.freq[params.ij]; + let fr15 = fr * 1e-15; + let bnu = BN * fr15 * fr15 * fr15; + + let x0 = HK * fr / t0; + let xm = HK * fr / tm; + let pland = bnu / (x0.exp() - UN); + let planm = bnu / (xm.exp() - UN); + let dpldt0 = pland / (UN - (-x0).exp()) * x0 / t0; + let dpldtm = planm / (UN - (-xm).exp()) * xm / tm; + + let alf = dtm * ddm; + let bet = (pland - fd * params.rad1[id]) * dtm; + let gam = (params.fak1[id] * params.rad1[id] + - params.fak1[id - 1] * params.rad1[id - 1] + - THIRD * (pland - planm)) + * TWO + * dtm2; + let s0 = (params.emis1[id] + params.scat1[id] * params.rad1[id]) / params.abso1[id]; + let a1 = alf * (TWO * gam - bet); + let b1 = a1 - s0 / params.abso1[id]; + + result.ra[id] = TWO * params.fak1[id - 1] * dtm2; + result.rb[id] = -(UN + dtm * (fd + TWO * params.fak1[id] * dtm)) + + params.scat1[id] / params.abso1[id]; + result.vr[id] = gam - bet + params.rad1[id] - s0; + result.ua[id] = b1 * params.dabt1[id - 1] + + (params.demt1[id - 1] + params.dsct1[id - 1] * params.rad1[id - 1]) + / params.abso1[id - 1] + - dpldtm * dtm2 * TWOTHR; + result.ub[id] = b1 * params.dabt1[id] + + (params.demt1[id] + params.dsct1[id] * params.rad1[id]) / params.abso1[id] + + dpldt0 * dtm * (UN + TWOTHR * dtm); + + // IFRYB > 0 分支：Rybicki 特殊边界条件 + if params.ifryb > 0 { + let dtm = UN / ((params.abso1[id - 1] + params.abso1[id]) * ddm); + let fr = params.freq[params.ij]; + let fr15 = fr * 1e-15; + let bnu = BN * fr15 * fr15 * fr15; + + let x0 = HK * fr / t0; + let xm = HK * fr / tm; + let pland = bnu / (x0.exp() - UN); + let planm = bnu / (xm.exp() - UN); + let dpldt0 = pland / (UN - (-x0).exp()) * x0 / t0; + let dpldtm = planm / (UN - (-xm).exp()) * xm / tm; + + let gam = (params.fak1[id] * params.rad1[id] + - params.fak1[id - 1] * params.rad1[id - 1] + - THIRD * (pland - planm)) + * dtm; + let s0 = (params.emis1[id] + params.scat1[id] * params.rad1[id]) / params.abso1[id]; + let bs = HALF / dtm; + let bet = bs * (params.rad1[id] - s0); + let a1 = (gam - bet) * dtm * ddm; + let b1 = a1 - bs * s0 / params.abso1[id]; + + result.ra[id] = params.fak1[id - 1] * dtm; + result.rb[id] = -params.fak1[id] * dtm + - bs * (UN - params.scat1[id] / params.abso1[id]) + - params.fhd[ijt]; + result.vr[id] = gam + bet - HALF * pland + params.fhd[ijt] * params.rad1[id]; + result.ua[id] = a1 * params.dabt1[id - 1] - dpldtm * dtm * THIRD; + result.ub[id] = b1 * params.dabt1[id] + + bs * (params.demt1[id] + params.dsct1[id] * params.rad1[id]) / params.abso1[id] + + (HALF + THIRD * dtm) * dpldt0; + } + } else { + // 磁盘模式：I(taumax,-mu,nu) = I(taumax,+mu,nu) + let dzm = params.abso1[id] + params.abso1[id - 1]; + let frd = params.fak1[id] * params.rad1[id] - params.fak1[id - 1] * params.rad1[id - 1]; + let dtaum = dzm * ddm; + let gam1 = frd / dtaum; + let a2 = 0.0; // AS = 0 in this branch + let a1 = gam1 / dzm; + let bs = dtaum * HALF; + let s0 = (params.emis1[id] + params.scat1[id] * params.rad1[id]) / params.abso1[id]; + let gam2 = bs * (params.rad1[id] - s0); + let x1 = gam2 / dzm; + let a1 = a1 - x1; + let b2 = bs / params.abso1[id]; + let b1 = a1 - b2 * s0; + + result.ra[id] = params.fak1[id - 1] / dtaum - a2 * (UN - params.scat1[id - 1] / params.abso1[id - 1]); + result.rb[id] = -params.fak1[id] / dtaum - bs * (UN - params.scat1[id] / params.abso1[id]); + result.ua[id] = a1 * params.dabt1[id - 1] + + a2 / params.abso1[id - 1] * (params.demt1[id - 1] + params.dsct1[id - 1] * params.rad1[id - 1]); + result.ub[id] = b1 * params.dabt1[id] + b2 * (params.demt1[id] + params.dsct1[id] * params.rad1[id]); + result.vr[id] = gam1 + gam2; + } + + // ============================================================== + // 4. 辐射平衡部分 + // ============================================================== + + // 4a. 积分方程部分 + for id in 0..nd { + if params.reint[id] > 0.0 { + let heat = params.abso1[id] - params.scat1[id]; + let dheat = (params.dabt1[id] - params.dsct1[id]) * params.rad1[id]; + let wdr = params.w[params.ij] * params.dens[id] * params.reint[id]; + result.vb[id] = heat * wdr; + result.wm[id][id] += (dheat - params.demt1[id]) * wdr; + result.wr[id] -= (heat * params.rad1[id] - params.emis1[id]) * wdr; + } + } + + // 4b. 微分方程部分 - ID=0 (Fortran ID=1) 特殊处理 + let id = 0; + if params.redif[id] > 0.0 { + let wf = params.w[params.ij] * params.fh[ijt] * params.redif[id]; + result.vb[id] += wf; + result.wr[id] -= wf * params.rad1[id]; + } + + // 4c. 微分方程部分 - 主循环 + if params.icentr == 0 { + // 一阶中点差分格式 + let nd1 = if params.ilbc != 0 { nd - 1 } else { nd }; + for id in 1..nd1 { + if params.redif[id] > 0.0 { + let ddm = (params.dm[id] - params.dm[id - 1]) * HALF; + let omeg0 = params.abso1[id]; + let omegm = params.abso1[id - 1]; + let dtaum = (omeg0 + omegm) * ddm; + let frd = params.fak1[id] * params.rad1[id] + - params.fak1[id - 1] * params.rad1[id - 1]; + let gamr = frd / dtaum * params.redif[id]; + let a1 = gamr / (omeg0 + omegm); + + result.va[id] -= params.w[params.ij] * params.fak1[id - 1] / dtaum * params.redif[id]; + result.vb[id] += params.w[params.ij] * params.fak1[id] / dtaum * params.redif[id]; + result.wm[id][id - 1] -= a1 * params.w[params.ij] * params.dabt1[id - 1]; + result.wm[id][id] -= a1 * params.w[params.ij] * params.dabt1[id]; + result.wr[id] -= params.w[params.ij] * gamr; + } + } + + // ILBC 边界条件处理 + if params.ilbc > 0 { + let id = nd - 1; + if params.redif[id] > 0.0 { + let ddm = (params.dm[id] - params.dm[id - 1]) * HALF; + let dtaum = (params.abso1[id] + params.abso1[id - 1]) * ddm * 3.0; + let fr = params.freq[params.ij]; + let fr15 = fr * 1e-15; + let bnu = BN * fr15 * fr15 * fr15; + let x0 = HK * fr / params.temp[id]; + let xm = HK * fr / params.temp[id - 1]; + let pland = bnu / (x0.exp() - UN); + let planm = bnu / (xm.exp() - UN); + let dpldt0 = pland / (UN - (-x0).exp()) * x0 / params.temp[id]; + let dpldtm = planm / (UN - (-xm).exp()) * xm / params.temp[id - 1]; + let flx = (pland - planm) / dtaum * params.redif[id]; + let a1 = flx / (params.abso1[id] + params.abso1[id - 1]); + + result.wm[id][id - 1] += params.w[params.ij] * (dpldtm - a1 * params.dabt1[id - 1]); + result.wm[id][id] += params.w[params.ij] * (dpldt0 - a1 * params.dabt1[id]); + result.wr[id] -= params.w[params.ij] * flx; + } + } + } else { + // 中心差分格式 (ICENTR != 0) + for id in 1..nd - 1 { + if params.redif[id] > 0.0 { + let wwr = params.w[params.ij] * params.redif[id]; + let ddm = HALF * (params.dm[id] - params.dm[id - 1]); + let ddp = HALF * (params.dm[id + 1] - params.dm[id]); + let dtm = (params.abso1[id - 1] + params.abso1[id]) * ddm; + let dtp = (params.abso1[id + 1] + params.abso1[id]) * ddp; + let dt0 = dtm + dtp; + let frm = params.fak1[id] * params.rad1[id] + - params.fak1[id - 1] * params.rad1[id - 1]; + let frp = params.fak1[id + 1] * params.rad1[id + 1] + - params.fak1[id] * params.rad1[id]; + let alp = dtp / dtm / dt0; + let gam = dtm / dtp / dt0; + let flx = alp * frm + gam * frp; + + // 矩阵元素 + result.va[id] -= wwr * params.fak1[id - 1] * alp; + result.vb[id] += wwr * params.fak1[id] * (alp - gam); + result.vc[id] = wwr * params.fak1[id + 1] * gam; + + let dmtm = ddm / (dtm * dtm); + let dmtp = ddp / (dtp * dtp); + let rm = dtm / dt0; + let rp = dtp / dt0; + result.wm[id][id - 1] += + wwr * params.dabt1[id - 1] * dmtm * (rm * rm * frp - (UN + rm) * frm); + result.wm[id][id] += wwr + * params.dabt1[id] + * ((dmtp * rp * rp - dmtm * rp * (UN + rm)) * frm + + (dmtm * rm * rm - dmtp * rm * (UN + rp)) * frp); + result.wr[id] -= wwr * flx; + } + } + + // 下边界 (ID=ND-1) + let id = nd - 1; + if params.redif[id] > 0.0 { + let ddm = HALF * (params.dm[id] - params.dm[id - 1]); + let dtaum = (params.abso1[id] + params.abso1[id - 1]) * ddm; + let frd = params.fak1[id] * params.rad1[id] + - params.fak1[id - 1] * params.rad1[id - 1]; + let flx = frd / dtaum * params.redif[id]; + let a1 = flx / (params.abso1[id] + params.abso1[id - 1]); + + result.va[id] -= params.w[params.ij] * params.fak1[id - 1] / dtaum * params.redif[id]; + result.vb[id] += params.w[params.ij] * params.fak1[id] / dtaum * params.redif[id]; + result.wm[id][id - 1] -= a1 * params.w[params.ij] * params.dabt1[id - 1]; + result.wm[id][id] -= a1 * params.w[params.ij] * params.dabt1[id]; + result.wr[id] -= params.w[params.ij] * flx; + } + } + + // 4d. 辐射平衡温度点修正 + if params.nretc > 0 { + for id in 0..params.nretc { + result.wr[id] = 0.0; + result.vb[id] = 0.0; + result.va[id] = 0.0; + result.wm[id][id] = 1.0; + if id > 0 { + result.wm[id][id - 1] = 0.0; + } + } + } + + result +} + +#[cfg(test)] +mod tests { + use super::*; + + #[test] + fn test_rybmat_result_default() { + let result = RybmatResult::default(); + assert_eq!(result.ra.len(), MDEPTH); + assert_eq!(result.rb.len(), MDEPTH); + assert_eq!(result.wm.len(), MDEPTH); + } + + #[test] + fn test_rybmat_basic() { + let dm: Vec = (0..MDEPTH).map(|i| 0.01 + i as f64 * 0.01).collect(); + let temp = vec![10000.0; MDEPTH]; + let dens = vec![1e15; MDEPTH]; + let abso1 = vec![1e-8; MDEPTH]; + let scat1 = vec![1e-9; MDEPTH]; + let emis1 = vec![1e-10; MDEPTH]; + let fak1 = vec![0.5; MDEPTH]; + let rad1 = vec![1e10; MDEPTH]; + let dabt1 = vec![1e-12; MDEPTH]; + let demt1 = vec![1e-14; MDEPTH]; + let deldm = vec![0.001; MDEPTH]; + let reint = vec![0.0; MDEPTH]; + let redif = vec![0.0; MDEPTH]; + let w = vec![0.01; 100]; + let fh = vec![0.5; 100]; + let fhd = vec![0.5; 100]; + let freq = vec![1e15; 100]; + let dsct1 = vec![1e-11; MDEPTH]; + let dscn1 = vec![1e-16; MDEPTH]; + let ijfr: Vec = (0..100).map(|i| (i + 1) as i32).collect(); + let extrad = vec![0.0; 100]; + let q0 = vec![0.0; 100]; + let uu0 = vec![0.0; 100]; + + let params = RybmatParams { + ij: 0, + nd: 10, + dm: &dm, + temp: &temp, + dens: &dens, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + fak1: &fak1, + rad1: &rad1, + dabt1: &dabt1, + demt1: &demt1, + deldm: &deldm, + isplin: 1, + iubc: 0, + ibc: 1, + idisk: 0, + ifryb: 0, + reint: &reint, + redif: &redif, + w: &w, + freq: &freq, + fh: &fh, + fhd: &fhd, + icentr: 0, + ilbc: 0, + nretc: 0, + dsct1: &dsct1, + dscn1: &dscn1, + ijfr: &ijfr, + extrad: &extrad, + q0: &q0, + uu0: &uu0, + }; + + let result = rybmat(¶ms); + + assert!(result.rb[0].is_finite()); + assert!(result.vr[0].is_finite()); + } + + #[test] + fn test_rybmat_with_extrad() { + let dm: Vec = (0..MDEPTH).map(|i| 0.01 + i as f64 * 0.01).collect(); + let temp = vec![10000.0; MDEPTH]; + let dens = vec![1e15; MDEPTH]; + let abso1 = vec![1e-8; MDEPTH]; + let scat1 = vec![1e-9; MDEPTH]; + let emis1 = vec![1e-10; MDEPTH]; + let fak1 = vec![0.5; MDEPTH]; + let rad1 = vec![1e10; MDEPTH]; + let dabt1 = vec![1e-12; MDEPTH]; + let demt1 = vec![1e-14; MDEPTH]; + let deldm = vec![0.001; MDEPTH]; + let reint = vec![0.0; MDEPTH]; + let redif = vec![0.0; MDEPTH]; + let w = vec![0.01; 100]; + let fh = vec![0.5; 100]; + let fhd = vec![0.5; 100]; + let freq = vec![1e15; 100]; + let dsct1 = vec![1e-11; MDEPTH]; + let dscn1 = vec![1e-16; MDEPTH]; + let ijfr: Vec = (0..100).map(|i| (i + 1) as i32).collect(); + let extrad: Vec = (0..100).map(|i| 1e10 * (i as f64 + 1.0)).collect(); + let q0 = vec![0.0; 100]; + let uu0 = vec![0.0; 100]; + + let params = RybmatParams { + ij: 0, + nd: 10, + dm: &dm, + temp: &temp, + dens: &dens, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + fak1: &fak1, + rad1: &rad1, + dabt1: &dabt1, + demt1: &demt1, + deldm: &deldm, + isplin: 1, + iubc: 0, + ibc: 1, + idisk: 0, + ifryb: 0, + reint: &reint, + redif: &redif, + w: &w, + freq: &freq, + fh: &fh, + fhd: &fhd, + icentr: 0, + ilbc: 0, + nretc: 0, + dsct1: &dsct1, + dscn1: &dscn1, + ijfr: &ijfr, + extrad: &extrad, + q0: &q0, + uu0: &uu0, + }; + + let result = rybmat(¶ms); + + assert!(result.rb[0].is_finite()); + assert!(result.vr[0].is_finite()); + } + + #[test] + fn test_rybmat_hermitian() { + let dm: Vec = (0..MDEPTH).map(|i| 0.01 + i as f64 * 0.01).collect(); + let temp = vec![10000.0; MDEPTH]; + let dens = vec![1e15; MDEPTH]; + let abso1 = vec![1e-8; MDEPTH]; + let scat1 = vec![1e-9; MDEPTH]; + let emis1 = vec![1e-10; MDEPTH]; + let fak1 = vec![0.5; MDEPTH]; + let rad1 = vec![1e10; MDEPTH]; + let dabt1 = vec![1e-12; MDEPTH]; + let demt1 = vec![1e-14; MDEPTH]; + let deldm = vec![0.001; MDEPTH]; + let reint = vec![0.0; MDEPTH]; + let redif = vec![0.0; MDEPTH]; + let w = vec![0.01; 100]; + let fh = vec![0.5; 100]; + let fhd = vec![0.5; 100]; + let freq = vec![1e15; 100]; + let dsct1 = vec![1e-11; MDEPTH]; + let dscn1 = vec![1e-16; MDEPTH]; + let ijfr: Vec = (0..100).map(|i| (i + 1) as i32).collect(); + let extrad = vec![0.0; 100]; + let q0 = vec![0.0; 100]; + let uu0 = vec![0.0; 100]; + + let params = RybmatParams { + ij: 0, + nd: 10, + dm: &dm, + temp: &temp, + dens: &dens, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + fak1: &fak1, + rad1: &rad1, + dabt1: &dabt1, + demt1: &demt1, + deldm: &deldm, + isplin: 2, // Hermitian method + iubc: 0, + ibc: 1, + idisk: 0, + ifryb: 0, + reint: &reint, + redif: &redif, + w: &w, + freq: &freq, + fh: &fh, + fhd: &fhd, + icentr: 0, + ilbc: 0, + nretc: 0, + dsct1: &dsct1, + dscn1: &dscn1, + ijfr: &ijfr, + extrad: &extrad, + q0: &q0, + uu0: &uu0, + }; + + let result = rybmat(¶ms); + + assert!(result.rb[0].is_finite()); + assert!(result.vr[0].is_finite()); + } + + #[test] + fn test_rybmat_centered_difference() { + let dm: Vec = (0..MDEPTH).map(|i| 0.01 + i as f64 * 0.01).collect(); + let temp = vec![10000.0; MDEPTH]; + let dens = vec![1e15; MDEPTH]; + let abso1 = vec![1e-8; MDEPTH]; + let scat1 = vec![1e-9; MDEPTH]; + let emis1 = vec![1e-10; MDEPTH]; + let fak1 = vec![0.5; MDEPTH]; + let rad1 = vec![1e10; MDEPTH]; + let dabt1 = vec![1e-12; MDEPTH]; + let demt1 = vec![1e-14; MDEPTH]; + let deldm = vec![0.001; MDEPTH]; + let reint = vec![0.0; MDEPTH]; + let redif: Vec = (0..MDEPTH).map(|_| 0.1).collect(); + let w = vec![0.01; 100]; + let fh = vec![0.5; 100]; + let fhd = vec![0.5; 100]; + let freq = vec![1e15; 100]; + let dsct1 = vec![1e-11; MDEPTH]; + let dscn1 = vec![1e-16; MDEPTH]; + let ijfr: Vec = (0..100).map(|i| (i + 1) as i32).collect(); + let extrad = vec![0.0; 100]; + let q0 = vec![0.0; 100]; + let uu0 = vec![0.0; 100]; + + let params = RybmatParams { + ij: 0, + nd: 10, + dm: &dm, + temp: &temp, + dens: &dens, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + fak1: &fak1, + rad1: &rad1, + dabt1: &dabt1, + demt1: &demt1, + deldm: &deldm, + isplin: 1, + iubc: 0, + ibc: 1, + idisk: 0, + ifryb: 0, + reint: &reint, + redif: &redif, + w: &w, + freq: &freq, + fh: &fh, + fhd: &fhd, + icentr: 1, // 使用中心差分 + ilbc: 0, + nretc: 0, + dsct1: &dsct1, + dscn1: &dscn1, + ijfr: &ijfr, + extrad: &extrad, + q0: &q0, + uu0: &uu0, + }; + + let result = rybmat(¶ms); + + assert!(result.rb[0].is_finite()); + assert!(result.vr[0].is_finite()); + assert!(result.vc[5].is_finite()); + } + + #[test] + fn test_rybmat_ifryb_branch() { + let dm: Vec = (0..MDEPTH).map(|i| 0.01 + i as f64 * 0.01).collect(); + let temp = vec![10000.0; MDEPTH]; + let dens = vec![1e15; MDEPTH]; + let abso1 = vec![1e-8; MDEPTH]; + let scat1 = vec![1e-9; MDEPTH]; + let emis1 = vec![1e-10; MDEPTH]; + let fak1 = vec![0.5; MDEPTH]; + let rad1 = vec![1e10; MDEPTH]; + let dabt1 = vec![1e-12; MDEPTH]; + let demt1 = vec![1e-14; MDEPTH]; + let deldm = vec![0.001; MDEPTH]; + let reint = vec![0.0; MDEPTH]; + let redif = vec![0.0; MDEPTH]; + let w = vec![0.01; 100]; + let fh = vec![0.5; 100]; + let fhd = vec![0.5; 100]; + let freq = vec![1e15; 100]; + let dsct1 = vec![1e-11; MDEPTH]; + let dscn1 = vec![1e-16; MDEPTH]; + let ijfr: Vec = (0..100).map(|i| (i + 1) as i32).collect(); + let extrad = vec![0.0; 100]; + let q0 = vec![0.0; 100]; + let uu0 = vec![0.0; 100]; + + let params = RybmatParams { + ij: 0, + nd: 10, + dm: &dm, + temp: &temp, + dens: &dens, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + fak1: &fak1, + rad1: &rad1, + dabt1: &dabt1, + demt1: &demt1, + deldm: &deldm, + isplin: 1, + iubc: 0, + ibc: 1, + idisk: 0, + ifryb: 1, // 启用 Rybicki 特殊边界条件 + reint: &reint, + redif: &redif, + w: &w, + freq: &freq, + fh: &fh, + fhd: &fhd, + icentr: 0, + ilbc: 0, + nretc: 0, + dsct1: &dsct1, + dscn1: &dscn1, + ijfr: &ijfr, + extrad: &extrad, + q0: &q0, + uu0: &uu0, + }; + + let result = rybmat(¶ms); + + assert!(result.rb[0].is_finite()); + assert!(result.vr[0].is_finite()); + } + + #[test] + fn test_rybmat_disk_mode() { + let dm: Vec = (0..MDEPTH).map(|i| 0.01 + i as f64 * 0.01).collect(); + let temp = vec![10000.0; MDEPTH]; + let dens = vec![1e15; MDEPTH]; + let abso1 = vec![1e-8; MDEPTH]; + let scat1 = vec![1e-9; MDEPTH]; + let emis1 = vec![1e-10; MDEPTH]; + let fak1 = vec![0.5; MDEPTH]; + let rad1 = vec![1e10; MDEPTH]; + let dabt1 = vec![1e-12; MDEPTH]; + let demt1 = vec![1e-14; MDEPTH]; + let deldm = vec![0.001; MDEPTH]; + let reint = vec![0.0; MDEPTH]; + let redif = vec![0.0; MDEPTH]; + let w = vec![0.01; 100]; + let fh = vec![0.5; 100]; + let fhd = vec![0.5; 100]; + let freq = vec![1e15; 100]; + let dsct1 = vec![1e-11; MDEPTH]; + let dscn1 = vec![1e-16; MDEPTH]; + let ijfr: Vec = (0..100).map(|i| (i + 1) as i32).collect(); + let extrad = vec![0.0; 100]; + let q0 = vec![0.0; 100]; + let uu0 = vec![0.0; 100]; + + let params = RybmatParams { + ij: 0, + nd: 10, + dm: &dm, + temp: &temp, + dens: &dens, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + fak1: &fak1, + rad1: &rad1, + dabt1: &dabt1, + demt1: &demt1, + deldm: &deldm, + isplin: 1, + iubc: 0, + ibc: 4, // 磁盘模式 + idisk: 1, + ifryb: 0, + reint: &reint, + redif: &redif, + w: &w, + freq: &freq, + fh: &fh, + fhd: &fhd, + icentr: 0, + ilbc: 0, + nretc: 0, + dsct1: &dsct1, + dscn1: &dscn1, + ijfr: &ijfr, + extrad: &extrad, + q0: &q0, + uu0: &uu0, + }; + + let result = rybmat(¶ms); + + assert!(result.rb[0].is_finite()); + assert!(result.vr[0].is_finite()); + } + + #[test] + fn test_rybmat_radiative_equilibrium() { + let dm: Vec = (0..MDEPTH).map(|i| 0.01 + i as f64 * 0.01).collect(); + let temp = vec![10000.0; MDEPTH]; + let dens = vec![1e15; MDEPTH]; + let abso1 = vec![1e-8; MDEPTH]; + let scat1 = vec![1e-9; MDEPTH]; + let emis1 = vec![1e-10; MDEPTH]; + let fak1 = vec![0.5; MDEPTH]; + let rad1 = vec![1e10; MDEPTH]; + let dabt1 = vec![1e-12; MDEPTH]; + let demt1 = vec![1e-14; MDEPTH]; + let deldm = vec![0.001; MDEPTH]; + let reint: Vec = (0..MDEPTH).map(|_| 0.1).collect(); + let redif: Vec = (0..MDEPTH).map(|_| 0.1).collect(); + let w = vec![0.01; 100]; + let fh = vec![0.5; 100]; + let fhd = vec![0.5; 100]; + let freq = vec![1e15; 100]; + let dsct1 = vec![1e-11; MDEPTH]; + let dscn1 = vec![1e-16; MDEPTH]; + let ijfr: Vec = (0..100).map(|i| (i + 1) as i32).collect(); + let extrad = vec![0.0; 100]; + let q0 = vec![0.0; 100]; + let uu0 = vec![0.0; 100]; + + let params = RybmatParams { + ij: 0, + nd: 10, + dm: &dm, + temp: &temp, + dens: &dens, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + fak1: &fak1, + rad1: &rad1, + dabt1: &dabt1, + demt1: &demt1, + deldm: &deldm, + isplin: 1, + iubc: 0, + ibc: 1, + idisk: 0, + ifryb: 0, + reint: &reint, + redif: &redif, + w: &w, + freq: &freq, + fh: &fh, + fhd: &fhd, + icentr: 0, + ilbc: 0, + nretc: 0, + dsct1: &dsct1, + dscn1: &dscn1, + ijfr: &ijfr, + extrad: &extrad, + q0: &q0, + uu0: &uu0, + }; + + let result = rybmat(¶ms); + + // 检查辐射平衡相关输出 + assert!(result.vb[0].is_finite()); + assert!(result.wr[0].is_finite()); + assert!(result.va[5].is_finite()); + } +} diff --git a/src/math/setdrt.rs b/src/math/setdrt.rs new file mode 100644 index 0000000..dd8b1ac --- /dev/null +++ b/src/math/setdrt.rs @@ -0,0 +1,136 @@ +//! 计算密度对温度的导数。 +//! +//! 重构自 TLUSTY `setdrt.f` + +use crate::state::constants::MDEPTH; +use crate::state::model::{ModPar, PressR, Rhoder}; + +/// 计算密度对温度的导数。 +/// +/// 使用有限差分法计算每个深度点的密度对温度的导数。 +/// +/// # 参数 +/// +/// * `modpar` - 模型参数（包含温度） +/// * `pressr` - 压力相关数组（包含总压力） +/// * `rhoder` - 输出：密度对温度的导数 +/// * `nd` - 深度点数 +/// * `rhoeos_fn` - 状态方程函数，计算给定温度和压力下的密度 +/// +/// # 示例 +/// +/// ``` +/// use tlusty_rust::state::model::{ModPar, PressR, Rhoder}; +/// use tlusty_rust::math::setdrt::setdrt; +/// +/// let mut modpar = ModPar::default(); +/// let mut pressr = PressR::default(); +/// let mut rhoder = Rhoder::default(); +/// modpar.temp[0] = 10000.0; +/// modpar.temp[1] = 9500.0; +/// pressr.ptotal[0] = 1e5; +/// pressr.ptotal[1] = 1.1e5; +/// +/// // 简单的状态方程函数 +/// fn simple_rhoeos(t: f64, p: f64) -> f64 { +/// p / (1.380649e-16 * t) * 1.67333e-24 / 2.3 +/// } +/// +/// setdrt(&modpar, &pressr, &mut rhoder, 2, simple_rhoeos); +/// ``` +pub fn setdrt( + modpar: &ModPar, + pressr: &PressR, + rhoder: &mut Rhoder, + nd: usize, + rhoeos_fn: F, +) where + F: Fn(f64, f64) -> f64, +{ + const DDTMIN: f64 = 0.0; + const DDTPLU: f64 = 0.001; + + for id in 0..nd { + let t = modpar.temp[id]; + let p = pressr.ptotal[id]; + + let rho1 = rhoeos_fn(t * (1.0 - DDTMIN), p); + let rho2 = rhoeos_fn(t * (1.0 + DDTPLU), p); + + rhoder.drhodt[id] = (rho2 - rho1) / t / (DDTMIN + DDTPLU); + } +} + +#[cfg(test)] +mod tests { + use super::*; + + /// 简单的理想气体状态方程 + fn ideal_gas_rhoeos(t: f64, p: f64) -> f64 { + // P = n k T => n = P / (k T) + // rho = n * m = P / (k T) * m + // 使用平均分子质量 ~2.3 * m_H + let wmol0 = 1.67333e-24 / 2.3; + p / (1.380649e-16 * t) * wmol0 + } + + #[test] + fn test_setdrt_basic() { + let mut modpar = ModPar::default(); + let mut pressr = PressR::default(); + let mut rhoder = Rhoder::default(); + + // 设置两个深度点 + modpar.temp[0] = 10000.0; + modpar.temp[1] = 9500.0; + pressr.ptotal[0] = 1.0e5; + pressr.ptotal[1] = 1.1e5; + + setdrt(&modpar, &pressr, &mut rhoder, 2, ideal_gas_rhoeos); + + // 检查导数不为零 + assert!(rhoder.drhodt[0].abs() > 0.0); + assert!(rhoder.drhodt[1].abs() > 0.0); + } + + #[test] + fn test_setdrt_analytical() { + let mut modpar = ModPar::default(); + let mut pressr = PressR::default(); + let mut rhoder = Rhoder::default(); + + modpar.temp[0] = 10000.0; + pressr.ptotal[0] = 1.0e5; + + setdrt(&modpar, &pressr, &mut rhoder, 1, ideal_gas_rhoeos); + + // 对于理想气体: rho = P * const / T + // drho/dT = -P * const / T^2 + let wmol0 = 1.67333e-24 / 2.3; + let bolk = 1.380649e-16; + let expected = -pressr.ptotal[0] * wmol0 / (bolk * modpar.temp[0] * modpar.temp[0]); + + // 有限差分结果应该接近解析解 + assert!((rhoder.drhodt[0] - expected).abs() < 1e-12 * expected.abs().max(1.0)); + } + + #[test] + fn test_setdrt_multiple_points() { + let mut modpar = ModPar::default(); + let mut pressr = PressR::default(); + let mut rhoder = Rhoder::default(); + + // 设置5个深度点 + for i in 0..5 { + modpar.temp[i] = 10000.0 - i as f64 * 500.0; + pressr.ptotal[i] = 1.0e5 * (1.0 + i as f64 * 0.1); + } + + setdrt(&modpar, &pressr, &mut rhoder, 5, ideal_gas_rhoeos); + + // 所有导数应该为负值（温度升高，密度降低） + for i in 0..5 { + assert!(rhoder.drhodt[i] < 0.0, "drhodt[{}] should be negative", i); + } + } +} diff --git a/src/math/tabint.rs b/src/math/tabint.rs new file mode 100644 index 0000000..7e4ea7b --- /dev/null +++ b/src/math/tabint.rs @@ -0,0 +1,274 @@ +//! 频率表插值。 +//! +//! 重构自 TLUSTY `tabint.f` + +use crate::state::constants::{MFREQ, MFREQC, MFRTAB, MTABR, MTABT}; + +/// 频率表插值系数。 +/// 对应 COMMON /intcff/ +#[derive(Debug, Clone, Default)] +pub struct IntCff { + /// 插值系数 yint = 1/log10(frtab(j+1)/frtab(j)) + pub yint: Vec, + /// 插值下标索引 jint + pub jint: Vec, +} + +impl IntCff { + pub fn new() -> Self { + Self { + yint: vec![0.0; MFREQ], + jint: vec![0; MFREQ], + } + } +} + +/// 不透明度表数据。 +/// 包含温度、密度、频率网格和不透明度值。 +#[derive(Debug, Clone)] +pub struct OpacTable { + /// 频率表 (Hz) + pub frtab: Vec, + /// 温度向量 (ln T) + pub tempvec: Vec, + /// 密度矩阵 (ln rho) [温度索引][密度索引] + pub rhomat: Vec>, + /// 不透明度表 (ln kappa) [温度索引][密度索引][频率索引] + pub absopac: Vec>>, + /// 每个温度点的密度数 + pub numrh: Vec, + /// 频率数 + pub numfreq: usize, + /// 温度数 + pub numtemp: usize, + /// 最大频率值 + pub frtabm: f64, +} + +impl Default for OpacTable { + fn default() -> Self { + Self { + frtab: vec![0.0; MFRTAB], + tempvec: vec![0.0; MTABT], + rhomat: vec![vec![0.0; MTABR]; MTABT], + absopac: vec![vec![vec![0.0; MFRTAB]; MTABR]; MTABT], + numrh: vec![0; MTABT], + numfreq: 0, + numtemp: 0, + frtabm: 0.0, + } + } +} + +/// TABINT 输入参数。 +pub struct TabintParams<'a> { + /// 控制参数：IOPTAB < 0 表示使用精确表频率 + pub ioptab: i32, + /// 频率设置标志 + pub ifrset: i32, + /// 当前频率数 + pub nfreq: usize, + /// 连续频率数 + pub nfreqc: usize, + /// 频率数组 + pub freq: &'a mut [f64], + /// 频率映射索引 + pub ijfr: &'a mut [i32], + /// 反向映射索引 + pub jik: &'a mut [i32], + /// ALI 标志 + pub ijali: &'a mut [i32], + /// 权重数组 + pub w: &'a mut [f64], +} + +/// 频率表插值。 +/// +/// 设置频率插值系数或直接使用表频率。 +/// +/// # 参数 +/// +/// * `params` - 输入/输出参数 +/// * `opac_table` - 不透明度表数据（可变，会被插值修改） +/// * `intcff` - 输出：插值系数 +pub fn tabint(params: &mut TabintParams, opac_table: &mut OpacTable, intcff: &mut IntCff) { + let numfreq = opac_table.numfreq; + let fr1 = opac_table.frtab[0]; + let fr2 = opac_table.frtab[numfreq - 1]; + + if params.ioptab < 0 && params.ifrset == 0 { + // 频率精确等于表值 + params.nfreq = numfreq; + params.nfreqc = numfreq; + + for ij in 0..numfreq { + params.freq[ij] = opac_table.frtab[ij]; + params.ijfr[ij] = ij as i32 + 1; // Fortran 1-indexed + params.jik[ij] = ij as i32 + 1; + params.ijali[ij] = 1; + } + + // 设置权重 + if numfreq > 0 { + params.w[0] = 0.5 * (opac_table.frtab[0] - opac_table.frtab[1]); + params.w[numfreq - 1] = 0.5 * (opac_table.frtab[numfreq - 2] - opac_table.frtab[numfreq - 1]); + } + for ij in 1..numfreq - 1 { + params.w[ij] = 0.5 * (opac_table.frtab[ij - 1] - opac_table.frtab[ij + 1]); + } + } else { + // 频率已设置，建立插值系数 + // 使用二分法查找插值位置 + for ij in 0..params.nfreq { + let xint = params.freq[ij]; + let (jl, _ju) = locate_interval(&opac_table.frtab, numfreq, xint, fr1, fr2); + + let mut j = jl; + if j == numfreq as i32 - 1 { + j -= 1; + } + if j == 0 { + j += 1; + } + + let j_idx = j as usize; + intcff.jint[ij] = j; + intcff.yint[ij] = 1.0 / (opac_table.frtab[j_idx + 1] / opac_table.frtab[j_idx]).log10(); + } + + // 插值不透明度表 + interpolate_opacity(params, opac_table, intcff, fr1, fr2); + } +} + +/// 二分法查找区间。 +/// +/// 返回 (jl, ju)，其中 xint 在 [frtab[jl], frtab[ju]] 之间 +fn locate_interval( + frtab: &[f64], + numfreq: usize, + xint: f64, + fr1: f64, + fr2: f64, +) -> (i32, i32) { + let mut jl: i32 = 0; + let mut ju: i32 = numfreq as i32; + + let ascending = fr2 > fr1; + + while ju - jl > 1 { + let jm = (ju + jl) / 2; + let jm_idx = jm as usize; + + if (ascending && xint > frtab[jm_idx]) || (!ascending && xint < frtab[jm_idx]) { + jl = jm; + } else { + ju = jm; + } + } + + (jl, ju) +} + +/// 对不透明度表进行插值。 +/// +/// 修改 `opac_table.absopac` 数组，将原始表频率的不透明度插值到目标频率网格。 +fn interpolate_opacity( + params: &mut TabintParams, + opac_table: &mut OpacTable, + intcff: &IntCff, + fr1: f64, + fr2: f64, +) { + let numtemp = opac_table.numtemp; + let numfreq = opac_table.numfreq; + let frtab = opac_table.frtab.clone(); + + // 创建临时数组存储原始不透明度 + let mut absort = vec![0.0f64; numfreq]; + + for it in 0..numtemp { + let numrho = opac_table.numrh[it] as usize; + + for ir in 0..numrho { + // 复制原始数据到临时数组 + for k in 0..numfreq { + absort[k] = opac_table.absopac[it][ir][k]; + } + + // 对每个频率进行插值，结果存回 absopac + for ij in 0..params.nfreq { + let j = intcff.jint[ij] as usize; + // Fortran: rc=(absort(j+1)-absort(j))*yint(ij) + // Fortran jint 是 1-indexed，j+1 在 Rust 中是 j + let rc = (absort[j] - absort[j - 1]) * intcff.yint[ij]; + // Fortran: opac=rc*log10(freq(ij)/frtab(j))+absort(j) + let opac = rc * (params.freq[ij] / frtab[j - 1]).log10() + absort[j - 1]; + + opac_table.absopac[it][ir][ij] = opac; + } + } + } + + // 重置超出频率范围的不透明度 + for ij in 0..params.nfreq { + if params.freq[ij] < fr2 * 0.99 || params.freq[ij] > fr1 * 1.01 { + // 超出范围，设置为零 + for it in 0..numtemp { + let numrho = opac_table.numrh[it] as usize; + for ir in 0..numrho { + opac_table.absopac[it][ir][ij] = 0.0; + } + } + } + } +} + +#[cfg(test)] +mod tests { + use super::*; + + #[test] + fn test_locate_interval_ascending() { + let frtab = vec![1.0, 2.0, 3.0, 4.0, 5.0]; + let numfreq = 5; + let fr1 = frtab[0]; + let fr2 = frtab[numfreq - 1]; + + // 测试中间值 + let (jl, _ju) = locate_interval(&frtab, numfreq, 2.5, fr1, fr2); + assert_eq!(jl, 1); + + let (jl, _ju) = locate_interval(&frtab, numfreq, 3.5, fr1, fr2); + assert_eq!(jl, 2); + } + + #[test] + fn test_locate_interval_descending() { + let frtab = vec![5.0, 4.0, 3.0, 2.0, 1.0]; + let numfreq = 5; + let fr1 = frtab[0]; + let fr2 = frtab[numfreq - 1]; + + // 降序数组 + let (jl, _ju) = locate_interval(&frtab, numfreq, 2.5, fr1, fr2); + assert_eq!(jl, 2); + } + + #[test] + fn test_intcff_creation() { + let intcff = IntCff::new(); + assert_eq!(intcff.yint.len(), MFREQ); + assert_eq!(intcff.jint.len(), MFREQ); + } + + #[test] + fn test_opac_table_default() { + let table = OpacTable::default(); + assert_eq!(table.frtab.len(), MFRTAB); + assert_eq!(table.tempvec.len(), MTABT); + assert_eq!(table.rhomat.len(), MTABT); + assert_eq!(table.numfreq, 0); + assert_eq!(table.numtemp, 0); + } +} diff --git a/src/math/taufr1.rs b/src/math/taufr1.rs new file mode 100644 index 0000000..1854445 --- /dev/null +++ b/src/math/taufr1.rs @@ -0,0 +1,333 @@ +//! 计算参考光学深度处的各种物理量。 +//! +//! 重构自 TLUSTY `taufr1.f` + +use crate::state::constants::{HK, MDEPTH, MFREQ}; + +/// TAUFR1 输入参数结构体。 +pub struct Taufr1Params<'a> { + /// 频率索引 (0-indexed) + pub ij: usize, + /// 深度点数 + pub nd: usize, + /// 频率数组 + pub freq: &'a [f64], + /// 深度数组 (柱质量密度) + pub dm: &'a [f64], + /// 温度数组 + pub temp: &'a [f64], + /// 吸收系数数组 (包含散射) + pub abso1: &'a [f64], + /// 散射系数数组 + pub scat1: &'a [f64], + /// 发射系数数组 + pub emis1: &'a [f64], + /// 总吸收系数 (用于光学深度计算) + pub absot: &'a [f64], + /// 密度倒数 (1/dens) + pub dens1: &'a [f64], + /// 深度增量 (柱质量) + pub deldm: &'a [f64], + /// 深度增量 (区域) + pub deldmz: &'a [f64], + /// 第一个深度点的增量 + pub dedm1: f64, + /// 频率索引映射 + pub kij: &'a [i32], + /// 总频率数 + pub nfreq: usize, + /// 辐射强度矩阵 [频率][深度] + pub rad: &'a [Vec], +} + +/// TAUFR1 输出结构体。 +#[derive(Debug, Clone)] +pub struct Taufr1Result { + /// 参考深度 (柱质量) + pub dmref: f64, + /// 参考温度 + pub tref: f64, + /// 参考吸收系数 + pub abref: f64, + /// 参考散射系数 + pub scref: f64, + /// 参考源函数 + pub stref: f64, + /// 参考光学深度 + pub tauef: f64, + /// 参考发射率参数 + pub epref: f64, + /// 参考Planck函数 + pub bref: f64, + /// Y参考值 + pub yref: f64, + /// 波长 (Å) + pub alm: f64, + /// 辐射强度 + pub r1: f64, + /// Rosseland平均相关 + pub rb1: f64, + /// 源函数相关 + pub rs1: f64, + /// 光学深度增量数组 + pub dt: Vec, + /// 参考深度索引 + pub iref: usize, +} + +/// 计算参考光学深度处的各种物理量。 +/// +/// 这个函数计算在给定频率处的光学深度分布，并找到参考光学深度（τ=1）处的 +/// 各种插值物理量。 +/// +/// # 参数 +/// +/// * `params` - 输入参数结构体 +/// +/// # 返回值 +/// +/// 包含各种参考量的 Taufr1Result 结构体 +pub fn taufr1(params: &Taufr1Params) -> Taufr1Result { + const TAUREF: f64 = 1.0; + const YCON: f64 = 1.68638e-10; + const CAS: f64 = 2.997925e18; // 光速 Å/s + + let nd = params.nd; + let ij = params.ij; + let fr = params.freq[ij]; + + // 局部数组 + let mut st0 = vec![0.0f64; MDEPTH]; + let mut ss0 = vec![0.0f64; MDEPTH]; + let mut ab0 = vec![0.0f64; MDEPTH]; + let mut tau = vec![0.0f64; MDEPTH]; + let mut taus = vec![0.0f64; MDEPTH]; + let mut dt = vec![0.0f64; MDEPTH]; + + // 计算源函数和散射参数 + for id in 0..nd { + ab0[id] = params.abso1[id]; + + // 避免除零 + let heat = ab0[id] - params.scat1[id]; + if heat > 1e-100 { + st0[id] = params.emis1[id] / heat; + } else { + st0[id] = 0.0; + } + + // 设置最小值避免零源函数 + if st0[id] == 0.0 { + st0[id] = 1e-20 * params.scat1[id]; + } + + ss0[id] = -params.scat1[id] / ab0[id]; + } + + // 计算边界处的光学深度 + tau[0] = params.abso1[0] * params.dedm1; + + // 避免负的平方根 + let eps0 = (ab0[0] * (ab0[0] - params.scat1[0]).max(0.0)).sqrt(); + taus[0] = 3.0f64.sqrt() * eps0 * params.dedm1; + + let mut iref = 1; + let mut irefs = 1; + + // 计算光学深度分布 + for id in 0..nd - 1 { + dt[id] = params.deldmz[id] * (params.absot[id + 1] + params.absot[id]); + tau[id + 1] = tau[id] + dt[id]; + + // 避免负的平方根 + let eps0 = (ab0[id] * (ab0[id] - params.scat1[id]).max(0.0)).sqrt(); + let eps1 = (ab0[id + 1] * (ab0[id + 1] - params.scat1[id + 1]).max(0.0)).sqrt(); + let dts = params.deldm[id] * (eps0 * params.dens1[id] + eps1 * params.dens1[id + 1]) * 3.0f64.sqrt(); + taus[id + 1] = taus[id] + dts; + + // 找到参考光学深度位置 + if tau[id] <= TAUREF && tau[id + 1] > TAUREF { + iref = id + 1; + } + if taus[id] <= TAUREF && taus[id + 1] > TAUREF { + irefs = id + 1; + } + } + + // 处理边界情况 + if iref == 1 && tau[nd - 1] <= TAUREF { + iref = nd; + } + if irefs == 1 && taus[nd - 1] <= TAUREF { + irefs = nd; + } + + // 使用散射光学深度作为参考 + let iref_use = irefs; + + // 在参考光学深度处进行对数插值 + let (dmref, tref, abref, scref, stref, tauef) = if iref_use < nd { + let t0 = (taus[iref_use] / taus[iref_use - 1]).ln(); + let x0 = (taus[iref_use] / TAUREF).ln() / t0; + let x1 = (TAUREF / taus[iref_use - 1]).ln() / t0; + + let dmref = (params.dm[iref_use - 1].ln() * x0 + params.dm[iref_use].ln() * x1).exp(); + let tref = (params.temp[iref_use - 1].ln() * x0 + params.temp[iref_use].ln() * x1).exp(); + let abref = (ab0[iref_use - 1].ln() * x0 + ab0[iref_use].ln() * x1).exp(); + let scref = (params.scat1[iref_use - 1].ln() * x0 + params.scat1[iref_use].ln() * x1).exp(); + let stref = (st0[iref_use - 1].ln() * x0 + st0[iref_use].ln() * x1).exp(); + let tauef = (tau[iref_use - 1].ln() * x0 + tau[iref_use].ln() * x1).exp(); + + (dmref, tref, abref, scref, stref, tauef) + } else { + ( + params.dm[nd - 1], + params.temp[nd - 1], + ab0[nd - 1], + params.scat1[nd - 1], + st0[nd - 1], + tau[nd - 1], + ) + }; + + // 计算发射率参数 + let epref = (abref - scref) / abref; + + // 计算Planck函数（避免溢出） + let bref = if HK * fr / tref < 200.0 { + 1.4743e-2 * (fr * 1e-15).powi(3) / ((HK * fr / tref).exp() - 1.0) + } else { + 0.0 + }; + + // 计算Y参考值 + let taur = if tauef > tauef * tauef { + tauef + } else { + tauef * tauef + }; + let yref = 4.0 * YCON * tref * taur; + + // 波长 + let alm = CAS / fr; + + // 辐射强度 + let kij_val = params.kij[ij] as usize; + let r1 = if kij_val > 0 && kij_val <= params.nfreq { + params.rad[params.nfreq - kij_val][0] + } else { + 0.0 + }; + + // Rosseland和源函数相关量 + let (rb1, rs1) = if epref >= 0.0 { + (epref.sqrt() * bref, epref.sqrt() * stref) + } else { + (0.0, 0.0) + }; + + Taufr1Result { + dmref, + tref, + abref, + scref, + stref, + tauef, + epref, + bref, + yref, + alm, + r1, + rb1, + rs1, + dt, + iref: iref_use, + } +} + +#[cfg(test)] +mod tests { + use super::*; + + #[test] + fn test_taufr1_basic() { + let freq: Vec = vec![1e15; MFREQ]; + let dm: Vec = vec![0.01; MDEPTH]; + let temp: Vec = vec![10000.0; MDEPTH]; + let abso1: Vec = vec![1e-8; MDEPTH]; + let scat1: Vec = vec![1e-9; MDEPTH]; + let emis1: Vec = vec![1e-10; MDEPTH]; + let absot: Vec = vec![1e-8; MDEPTH]; + let dens1: Vec = vec![1e15; MDEPTH]; + let deldm: Vec = vec![0.001; MDEPTH]; + let deldmz: Vec = vec![0.001; MDEPTH]; + let kij: Vec = vec![0; MFREQ]; + let rad: Vec> = vec![vec![1e10; MDEPTH]; MFREQ]; + + let params = Taufr1Params { + ij: 0, + nd: 10, + freq: &freq, + dm: &dm, + temp: &temp, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + absot: &absot, + dens1: &dens1, + deldm: &deldm, + deldmz: &deldmz, + dedm1: 0.001, + kij: &kij, + nfreq: 100, + rad: &rad, + }; + + let result = taufr1(¶ms); + + // 检查结果合理性 + assert!(result.alm > 0.0); + assert!(result.tref > 0.0); + assert!(result.dt.len() >= 10); + } + + #[test] + fn test_taufr1_wavelength() { + let freq: Vec = vec![1e15; MFREQ]; + let dm: Vec = vec![0.01; MDEPTH]; + let temp: Vec = vec![10000.0; MDEPTH]; + let abso1: Vec = vec![1e-8; MDEPTH]; + let scat1: Vec = vec![1e-9; MDEPTH]; + let emis1: Vec = vec![1e-10; MDEPTH]; + let absot: Vec = vec![1e-8; MDEPTH]; + let dens1: Vec = vec![1e15; MDEPTH]; + let deldm: Vec = vec![0.001; MDEPTH]; + let deldmz: Vec = vec![0.001; MDEPTH]; + let kij: Vec = vec![0; MFREQ]; + let rad: Vec> = vec![vec![1e10; MDEPTH]; MFREQ]; + + let params = Taufr1Params { + ij: 0, + nd: 10, + freq: &freq, + dm: &dm, + temp: &temp, + abso1: &abso1, + scat1: &scat1, + emis1: &emis1, + absot: &absot, + dens1: &dens1, + deldm: &deldm, + deldmz: &deldmz, + dedm1: 0.001, + kij: &kij, + nfreq: 100, + rad: &rad, + }; + + let result = taufr1(¶ms); + + // 波长 = c / nu = 2.997925e18 / 1e15 = 2997.925 Å + assert!((result.alm - 2997.925).abs() < 0.1); + } +} diff --git a/src/state/atomic.rs b/src/state/atomic.rs index 464d485..d8e77e0 100644 --- a/src/state/atomic.rs +++ b/src/state/atomic.rs @@ -339,9 +339,263 @@ impl VoiPar { } } +// ============================================================================ +// ATOMAS - 原子质量额外存储 +// ============================================================================ + +/// 原子质量额外存储。 +/// 对应 COMMON /ATOMAS/ +#[derive(Debug, Clone)] +pub struct AtoMas { + pub amas: Vec, +} + +impl Default for AtoMas { + fn default() -> Self { + Self { + amas: vec![0.0; 100], + } + } +} + +// ============================================================================ +// TOPCS - 截面拟合参数 +// ============================================================================ + +/// 截面拟合参数。 +/// 对应 COMMON /TOPCS/ +#[derive(Debug, Clone)] +pub struct TopCs { + pub ctop: Vec>, + pub xtop: Vec>, +} + +impl Default for TopCs { + fn default() -> Self { + Self { + ctop: vec![vec![0.0; MCROSS]; MFIT], + xtop: vec![vec![0.0; MCROSS]; MFIT], + } + } +} + +// ============================================================================ +// TABCOL - 碰撞率表 +// ============================================================================ + +/// 碰撞率表。 +/// 对应 COMMON /TABCOL/ +#[derive(Debug, Clone)] +pub struct TabCol { + pub ctemp: Vec>>, + pub crate_data: Vec>>, +} + +impl Default for TabCol { + fn default() -> Self { + Self { + ctemp: vec![vec![vec![0.0; MCORAT]; MCFIT]; MXTCOL], + crate_data: vec![vec![vec![0.0; MCORAT]; MCFIT]; MXTCOL], + } + } +} + +// ============================================================================ +// TRACOR - 跃迁修正 +// ============================================================================ + +/// 跃迁修正标志。 +/// 对应 COMMON /TRACOR/ +#[derive(Debug, Clone)] +pub struct TraCor { + pub lexp: Vec, + pub lali: Vec, +} + +impl Default for TraCor { + fn default() -> Self { + Self { + lexp: vec![0; MTRANS], + lali: vec![0; MTRANS], + } + } +} + +// ============================================================================ +// TRAALI - ALI 跃迁标志 +// ============================================================================ + +/// ALI 跃迁标志。 +/// 对应 COMMON /TRAALI/ +#[derive(Debug, Clone, Default)] +pub struct TraAli { + pub nffix: i32, + pub ifsub: i32, + pub iflev: i32, +} + +// ============================================================================ +// AUXIND - 辅助索引 +// ============================================================================ + +/// 辅助索引。 +/// 对应 COMMON /AUXIND/ +#[derive(Debug, Clone, Default)] +pub struct AuxInd { + pub iath: i32, + pub iathe: i32, + pub ielh: i32, + pub ielhm: i32, + pub ielhe1: i32, + pub ielhe2: i32, +} + +// ============================================================================ +// IONFIL - 离子文件映射 +// ============================================================================ + +/// 离子文件映射。 +/// 对应 COMMON /IONFIL/ +#[derive(Debug, Clone)] +pub struct IonFil { + pub fidata: Vec, + pub fiodf1: Vec, + pub fiodf2: Vec, + pub fibfcs: Vec, +} + +impl Default for IonFil { + fn default() -> Self { + Self { + fidata: vec![String::new(); MION], + fiodf1: vec![String::new(); MION], + fiodf2: vec![String::new(); MION], + fibfcs: vec![String::new(); MION], + } + } +} + +// ============================================================================ +// IONDAT - 离子数据索引 +// ============================================================================ + +/// 离子数据索引。 +/// 对应 COMMON /IONDAT/ +#[derive(Debug, Clone)] +pub struct IonDat { + pub iati: Vec, + pub izi: Vec, + pub nlevs: Vec, + pub nllim: Vec, +} + +impl Default for IonDat { + fn default() -> Self { + Self { + iati: vec![0; MION], + izi: vec![0; MION], + nlevs: vec![0; MION], + nllim: vec![0; MION], + } + } +} + +// ============================================================================ +// OSCHYD - 氢振子强度额外存储 +// ============================================================================ + +/// 氢振子强度额外存储。 +/// 对应 COMMON /OSCHYD/ +#[derive(Debug, Clone)] +pub struct OscHyd { + pub osh: [[f64; 20]; 20], +} + +impl Default for OscHyd { + fn default() -> Self { + Self { + osh: [[0.0; 20]; 20], + } + } +} + +// ============================================================================ +// PRINTP - 能级打印控制 +// ============================================================================ + +/// 能级打印控制。 +/// 对应 COMMON /PRINTP/ +#[derive(Debug, Clone)] +pub struct PrintP { + pub npgpop: i32, + pub iipr: Vec>, + pub typlev: Vec, + pub typion: Vec, +} + +impl Default for PrintP { + fn default() -> Self { + let mpag = MLEVEL / 6 + 1; + Self { + npgpop: 0, + iipr: vec![vec![0; mpag]; 6], + typlev: vec![String::new(); MLEVEL], + typion: vec![String::new(); MION], + } + } +} + +// ============================================================================ +// TABMAX - 最大频率 +// ============================================================================ + +/// 最大频率。 +/// 对应 COMMON /TABMAX/ +#[derive(Debug, Clone, Default)] +pub struct TabMax { + pub frtabm: f64, +} + +// ============================================================================ +// PRDPAR - PRD 参数 +// ============================================================================ + +/// PRD (部分频率重分布) 参数。 +/// 对应 COMMON /PRDPAR/ +#[derive(Debug, Clone)] +pub struct PrdPar { + pub doptr: Vec>, + pub coher: Vec>, + pub pjbar: Vec>, + pub rjbar: Vec>, + pub xpdiv: f64, + pub iprd: Vec, + pub itrtot: Vec, + pub ntrprd: i32, + pub ifprd: i32, +} + +impl Default for PrdPar { + fn default() -> Self { + const MTRPRD: usize = 5; + Self { + doptr: vec![vec![0.0; MDEPTH]; MTRPRD], + coher: vec![vec![0.0; MDEPTH]; MTRPRD], + pjbar: vec![vec![0.0; MDEPTH]; MTRPRD], + rjbar: vec![vec![0.0; MDEPTH]; MTRPRD], + xpdiv: 0.0, + iprd: vec![0; MTRANS], + itrtot: vec![0; MTRPRD], + ntrprd: 0, + ifprd: 0, + } + } +} + // ============================================================================ // HECRAT - 氦碰撞速率 // ============================================================================ +// ============================================================================ /// 氦碰撞速率系数。 /// 对应 COMMON /HECRAT/ @@ -366,6 +620,18 @@ pub struct AtomicData { pub phoset: PhoSet, pub voipar: VoiPar, pub hecrat: HeCrat, + pub atopas: AtoMas, + pub topcs: TopCs, + pub tabcol: TabCol, + pub tracor: TraCor, + pub traali: TraAli, + pub auxind: AuxInd, + pub ionfil: IonFil, + pub iondat: IonDat, + pub oschyd: OscHyd, + pub printp: PrintP, + pub tabmax: TabMax, + pub prdpar: PrdPar, } impl AtomicData { diff --git a/src/state/config.rs b/src/state/config.rs index 67cded3..3372dfe 100644 --- a/src/state/config.rs +++ b/src/state/config.rs @@ -94,6 +94,20 @@ impl Default for BasNum { } } +// ============================================================================ +// CENTRL - 中心点参数 +// ============================================================================ + +/// 中心点参数。 +/// 对应 COMMON /CENTRL/ +#[derive(Debug, Clone, Default)] +pub struct Centrl { + /// 中心平面几何距离 + pub znd: f64, + /// Z 修正迭代控制 + pub ifz0: i32, +} + // ============================================================================ // INPPAR - 输入参数 // ============================================================================ @@ -246,6 +260,128 @@ pub struct ConKey { pub idconz: i32, } +// ============================================================================ +// FIXDEN - 固定密度标志 +// ============================================================================ + +/// 固定密度标志。 +/// 对应 COMMON /FIXDEN/ +#[derive(Debug, Clone, Default)] +pub struct FixDen { + pub ifixde: i32, +} + +// ============================================================================ +// INVINT - 逆积分参数 +// ============================================================================ + +/// 逆积分参数。 +/// 对应 COMMON /INVINT/ +#[derive(Debug, Clone)] +pub struct InvInt { + pub xi2: Vec, + pub xi3: Vec, +} + +impl Default for InvInt { + fn default() -> Self { + Self { + xi2: vec![0.0; NLMX], + xi3: vec![0.0; NLMX], + } + } +} + +// ============================================================================ +// OPCKEY - 不透明度控制键 +// ============================================================================ + +/// 不透明度控制键。 +/// 对应 COMMON /OPCKEY/ +#[derive(Debug, Clone, Default)] +pub struct OpcKey { + pub ncon: i32, + pub iophl1: i32, + pub iophl2: i32, + pub iphe2c: i32, + pub ifmoff: i32, +} + +// ============================================================================ +// PSILIM - Ψ 限制参数 +// ============================================================================ + +/// Ψ 限制参数。 +/// 对应 COMMON /PSILIM/ +#[derive(Debug, Clone, Default)] +pub struct PsiLim { + pub dpsilg: f64, + pub dpsilt: f64, + pub dpsiln: f64, + pub dpsild: f64, +} + +// ============================================================================ +// COMITE - 迭代控制键 +// ============================================================================ + +/// 迭代控制参数。 +/// 对应 COMMON /COMITE/ +#[derive(Debug, Clone, Default)] +pub struct Comite { + pub ncfor1: i32, + pub ncfor2: i32, + pub nccoup: i32, + pub ncitot: i32, + pub ncfull: i32, +} + +// ============================================================================ +// MLCONS - 混合长度常数 +// ============================================================================ + +/// 混合长度常数。 +/// 对应 COMMON /MLCONS/ +#[derive(Debug, Clone, Default)] +pub struct MlCons { + pub aconml: f64, + pub bconml: f64, + pub cconml: f64, +} + +// ============================================================================ +// TAURSL - 光学深度表 +// ============================================================================ + +/// 光学深度表。 +/// 对应 COMMON /TAURSL/ +#[derive(Debug, Clone)] +pub struct TaurSl { + pub taurs: Vec, +} + +impl Default for TaurSl { + fn default() -> Self { + Self { + taurs: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// IPRKEY - 打印键 +// ============================================================================ + +/// 打印键。 +/// 对应 COMMON /IPRKEY/ +#[derive(Debug, Clone, Default)] +pub struct IprKey { + pub iprybh: i32, + pub ipelch: i32, + pub ipeldo: i32, + pub ipconf: i32, +} + // ============================================================================ // OPCPAR - 额外不透明度控制 // ============================================================================ @@ -254,6 +390,7 @@ pub struct ConKey { /// 对应 COMMON /OPCPAR/ #[derive(Debug, Clone, Default)] pub struct OpcPar { + pub iopadd: i32, pub iophmi: i32, // H⁻ pub ioph2p: i32, // H₂⁺ pub iophem: i32, // He⁻ @@ -384,6 +521,31 @@ impl Default for Comptn { } } +// ============================================================================ +// COMPTI - Compton 散射控制参数 +// ============================================================================ + +/// Compton 散射控制参数。 +/// 对应 COMMON /COMPTI/ +#[derive(Debug, Clone, Default)] +pub struct Compti { + pub nedd: i32, + pub nsti: i32, + pub islab: i32, + pub ilbc: i32, + pub icompt: i32, + pub icomst: i32, + pub icomde: i32, + pub icombc: i32, + pub icmdra: i32, + pub knish: i32, + pub itcomp: i32, + pub icomve: i32, + pub icomrt: i32, + pub ichcoo: i32, + pub icomgr: i32, +} + // ============================================================================ // 综合配置结构 // ============================================================================ @@ -401,6 +563,16 @@ pub struct TlustyConfig { pub prints: Prints, pub angles: Angles, pub comptn: Comptn, + pub centrl: Centrl, + pub compti: Compti, + pub opckey: OpcKey, + pub invint: InvInt, + pub fixden: FixDen, + pub psilim: PsiLim, + pub comite: Comite, + pub mlcons: MlCons, + pub taursl: TaurSl, + pub iprkey: IprKey, } impl TlustyConfig { diff --git a/src/state/constants.rs b/src/state/constants.rs index c623bde..5883126 100644 --- a/src/state/constants.rs +++ b/src/state/constants.rs @@ -20,6 +20,8 @@ pub const MTRANS: usize = 21000; pub const MDEPTH: usize = 100; /// 最大频率点数 pub const MFREQ: usize = 135000; +/// 最大频率点数 + 1 +pub const MFREQ1: usize = MFREQ; // 根据 BASICS.FOR: MFREQ1 = MFREQ /// 工作频率数组大小 pub const MFREQP: usize = 220000; /// 连续谱频率点数 @@ -66,6 +68,40 @@ pub const MTRAN3: usize = 1; pub const MCROSS: usize = MLEVEL + 5; /// 束缚-自由跃迁数 pub const MBF: usize = MLEVEL; +/// Gomez 氢不透明度表频率大小 +pub const MFHTAB: usize = 1000; +/// Gomez 氢不透明度表温度大小 +pub const MTABTH: usize = 10; +/// Gomez 氢不透明度表电子密度大小 +pub const MTABEH: usize = 10; +/// 碰撞率表温度点数 +pub const MXTCOL: usize = 3; +/// 碰撞率表拟合点数 +pub const MCFIT: usize = 10; +/// 碰撞率表跃迁点数 +pub const MCORAT: usize = MTRANS; +/// 不透明度表温度大小 +pub const MTABT: usize = 21; +/// 不透明度表密度大小 +pub const MTABR: usize = 19; +/// 不透明度表频率大小 +pub const MFRTAB: usize = 125000; + +// ODF 相关 +/// ODF 频率点数 +pub const MFODF: usize = 180; +/// ODF 热点数 +pub const MHOD: usize = 3; +/// ODF 深度维度 +pub const MDODF: usize = 3; +/// ODF 库能级数 +pub const MKULEV: usize = 7000; +/// ODF 谱线数 +pub const MLINE: usize = 1140000; +/// ODF 截面点数 +pub const MCFE: usize = 7824000; +/// ODF 频率范围 +pub const MFRO: usize = MFREQL; // ============================================================================ // 物理常数 (CGS 单位) @@ -93,6 +129,10 @@ pub const PI4H: f64 = 1.8966e27; pub const PCK: f64 = 4.19168946e-10; /// 氢原子质量 (g) pub const HMASS: f64 = 1.67333e-24; +/// 康普顿散射常数 XCON +pub const XCON: f64 = 8.0935e-21; +/// 康普顿散射常数 YCON +pub const YCON: f64 = 1.68638e-10; // ============================================================================ // 数学常数 diff --git a/src/state/iterat.rs b/src/state/iterat.rs index 61285aa..c8a007e 100644 --- a/src/state/iterat.rs +++ b/src/state/iterat.rs @@ -188,7 +188,7 @@ pub struct ChnAd { /// Lambda 计数 pub nlamt: i32, /// 导数标志 - pubilder: i32, + pub ilder: i32, /// BPOP 标志 pub ibpope: i32, } diff --git a/src/state/model.rs b/src/state/model.rs index a8a82e3..424a44b 100644 --- a/src/state/model.rs +++ b/src/state/model.rs @@ -539,32 +539,6 @@ impl Default for FreAux { } } -// ============================================================================ -// INVINT - 逆整数幂数组 -// ============================================================================ - -/// 逆整数幂数组。 -/// 对应 COMMON /INVINT/ -#[derive(Debug, Clone)] -pub struct InvInt { - /// 1/n² (n = 1..NLMX) - pub xi2: Vec, - /// 1/n³ (n = 1..NLMX) - pub xi3: Vec, -} - -impl Default for InvInt { - fn default() -> Self { - let mut xi2 = vec![0.0; NLMX]; - let mut xi3 = vec![0.0; NLMX]; - for i in 1..=NLMX { - let x = i as f64; - xi2[i - 1] = 1.0 / (x * x); - xi3[i - 1] = xi2[i - 1] / x; - } - Self { xi2, xi3 } - } -} // ============================================================================ // REPART - 辐射等效扩散参数 @@ -1217,6 +1191,163 @@ impl Default for TotFlx { } } +// ============================================================================ +// POPZR0 - 零占据数参数 +// ============================================================================ + +/// 零占据数参数。 +/// 对应 COMMON /POPZR0/ +#[derive(Debug, Clone)] +pub struct PopZr0 { + /// 零占据数阈值 + pub popzer: f64, + /// 零占据数阈值 2 + pub popzr2: f64, + /// 占据数变化阈值 + pub popzch: f64, + /// 相对占据数初始值 [MLVEXP × MDEPTH] + pub rpop0: Vec>, + /// 零占据数标志 [MLEVEL × MDEPTH] + pub ipzero: Vec>, + /// 能级组零占据标志 [MLVEXP × MDEPTH] + pub igzero: Vec>, +} + +impl Default for PopZr0 { + fn default() -> Self { + Self { + popzer: 1e-30, + popzr2: 1e-15, + popzch: 1e-3, + rpop0: vec![vec![0.0; MDEPTH]; MLVEXP], + ipzero: vec![vec![0; MDEPTH]; MLEVEL], + igzero: vec![vec![0; MDEPTH]; MLVEXP], + } + } +} + +// ============================================================================ +// LEVREF - 能级参考参数 +// ============================================================================ + +/// 能级参考参数。 +/// 对应 COMMON /LEVREF/ +#[derive(Debug, Clone)] +pub struct LevRef { + /// 相对占据数 [MLEVEL × MDEPTH] + pub sbpsi: Vec>, + /// 线性化相对占据数 [MLEVEL × MDEPTH] + pub sblpsi: Vec>, + /// 相对占据数温度导数 [MLEVEL × MDEPTH] + pub dsbpst: Vec>, + /// 相对占据数电子密度导数 [MLEVEL × MDEPTH] + pub dsbpsn: Vec>, + /// LTE 参考标志 [MLEVEL × MDEPTH] + pub iltref: Vec>, + /// 真实 LTE 参考标志 [MLEVEL × MDEPTH] + pub ilterf: Vec>, + /// 引导能级索引 [MLEVEL] + pub iguide: Vec, +} + +impl Default for LevRef { + fn default() -> Self { + Self { + sbpsi: vec![vec![0.0; MDEPTH]; MLEVEL], + sblpsi: vec![vec![0.0; MDEPTH]; MLEVEL], + dsbpst: vec![vec![0.0; MDEPTH]; MLEVEL], + dsbpsn: vec![vec![0.0; MDEPTH]; MLEVEL], + iltref: vec![vec![0; MDEPTH]; MLEVEL], + ilterf: vec![vec![0; MDEPTH]; MLEVEL], + iguide: vec![0; MLEVEL], + } + } +} + +// ============================================================================ +// GOMEZ - Gomez 氢不透明度表 +// ============================================================================ + +/// Gomez 氢不透明度表数据。 +/// 对应 COMMON /TABHYG/, /TABLOH/, /NUMGOPAC/, /VECTORG/, /OPACITIEG/ +#[derive(Debug, Clone)] +pub struct GomezTab { + /// 氢 Gomez 表电子密度限制 + pub hglim: f64, + /// 氢 Gomez 表标志 (0=禁用) + pub ihgom: i32, + + /// 频率表边界 log10 + pub frgtb1: f64, + pub frgtb2: f64, + /// 电子密度表边界 (ln) + pub egtab1: f64, + pub egtab2: f64, + /// 温度表边界 (ln) + pub tgtab1: f64, + pub tgtab2: f64, + + /// Gomez 表频率数、温度数、电子密度数 + pub nugfreq: i32, + pub nugtemp: i32, + pub nugele: i32, + + /// 温度向量 (ln) [MTABTH] + pub temvec: Vec, + /// 电子密度向量 (ln) [MTABEH] + pub elevec: Vec, + + /// 频率表 [MFHTAB] + pub frgtab: Vec, + /// 氢截面表 (温度 × 电子密度 × 频率) [MTABTH × MTABEH × MFHTAB] + pub hydcrs: Vec>>, +} + +impl Default for GomezTab { + fn default() -> Self { + Self { + hglim: 0.0, + ihgom: 0, + frgtb1: 0.0, + frgtb2: 0.0, + egtab1: 0.0, + egtab2: 0.0, + tgtab1: 0.0, + tgtab2: 0.0, + nugfreq: 0, + nugtemp: 0, + nugele: 0, + temvec: vec![0.0; MTABTH], + elevec: vec![0.0; MTABEH], + frgtab: vec![0.0; MFHTAB], + hydcrs: vec![vec![vec![0.0; MFHTAB]; MTABEH]; MTABTH], + } + } +} + +// ============================================================================ +// INTCFG - 插值配置 +// ============================================================================ + +/// 频率插值配置。 +/// 对应 COMMON /INTCFG/ +#[derive(Debug, Clone)] +pub struct IntCfg { + /// 频率插值系数 [MFREQ] + pub yint: Vec, + /// 频率插值索引 [MFREQ] + pub jgint: Vec, +} + +impl Default for IntCfg { + fn default() -> Self { + Self { + yint: vec![0.0; MFREQ], + jgint: vec![0; MFREQ], + } + } +} + // ============================================================================ // 综合模型状态 // ============================================================================ @@ -1236,7 +1367,6 @@ pub struct ModelState { pub levadd: LevAdd, pub wmcomp: WmComp, pub mrgpar: MrgPar, - pub invint: InvInt, pub freaux: FreAux, pub repart: RePart, pub turbul: Turbul, @@ -1254,6 +1384,1014 @@ pub struct ModelState { pub surfac: Surfac, pub currnt: Currnt, pub totflx: TotFlx, + pub popzr0: PopZr0, + pub levref: LevRef, + pub gomez: GomezTab, + pub intcfg: IntCfg, + pub heqaux: HeqAux, + pub prsaux: PrsAux, + pub grdpra: GrdPra, + pub ifpzpa: IfPzPa, + pub expraf: ExpRaf, + pub crswps: CrswPs, + pub rrrates: RrRates, + pub crates: CraTes, + pub frqint: FrqInt, + pub files: Files, + pub opmean: OpMean, + pub charfx: CharFx, + pub windbl: WindBl, + pub dfeali: DfeAli, + pub opacad: OpacAd, + pub modcon: ModCon, + pub resder: ResDer, + pub grayts: GrayTs, + pub taurss: TaurSs, + pub tconst: TConst, + pub hydadd: HydAdd, + pub eldnsp: EldNsp, + pub rrvals: RrVals, + pub statep: StateP, + pub odfcht: OdfCht, + pub stdpar: StdPar, + pub ltegrp: LteGrp, + pub comptf: CompTf, + pub vispar: VisPar, + pub tablop: TabLop, + pub numbopac: NumbOpac, + pub vectors: Vectors, + pub opacities: Opacities, + pub raytbl: RayTbl, + pub binopa: BinOpa, + pub tabhyg: TabHyg, + pub tabloh: TabLoh, + pub numgopac: NumGOpac, + pub vectorg: VectorG, + pub opacitieg: OpacitieG, + pub curtri: CurTri, + pub auxrte: AuxRte, + pub auxcbc: AuxCbc, + pub optdpt: OptDpt, +} + + +// ============================================================================ +// HEQAUX - He 丰度辅助参数 +// ============================================================================ + +/// He 丰度辅助参数。 +/// 对应 COMMON /HEQAUX/ +#[derive(Debug, Clone, Default)] +pub struct HeqAux { + pub prd0: f64, + pub ihecor: i32, +} + +// ============================================================================ +// PRSAUX - 辅助压力参数 +// ============================================================================ + +/// 辅助压力参数。 +/// 对应 COMMON /PRSAUX/ +#[derive(Debug, Clone)] +pub struct PrsAux { + /// 声速平方 [MDEPTH] + pub vsnd2: Vec, + pub hg1: f64, + pub hr1: f64, + pub rr1: f64, +} + +impl Default for PrsAux { + fn default() -> Self { + Self { + vsnd2: vec![0.0; MDEPTH], + hg1: 0.0, + hr1: 0.0, + rr1: 0.0, + } + } +} + +// ============================================================================ +// CURTRI - 辅助辐射场数据 +// ============================================================================ + +/// 辅助辐射场数据。 +/// 对应 COMMON /CURTRI/ +#[derive(Debug, Clone)] +pub struct CurTri { + pub alim1: Vec, + pub alip1: Vec, +} + +impl Default for CurTri { + fn default() -> Self { + Self { + alim1: vec![0.0; MDEPTH], + alip1: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// GRDPRA - 压力梯度参数 +// ============================================================================ + +/// 压力梯度参数。 +/// 对应 COMMON /GRDPRA/ +#[derive(Debug, Clone)] +pub struct GrdPra { + /// 压力梯度 [MDEPTH] + pub grd: Vec, + /// 辅助压力 [MDEPTH] + pub pra: Vec, + /// 初始气体压 [MDEPTH] + pub pgs0: Vec, + /// 压力系数 [MDEPTH] + pub antp: Vec, +} + +impl Default for GrdPra { + fn default() -> Self { + Self { + grd: vec![0.0; MDEPTH], + pra: vec![0.0; MDEPTH], + pgs0: vec![0.0; MDEPTH], + antp: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// IFPZPA - PZ 控制标志 +// ============================================================================ + +/// PZ 控制标志。 +/// 对应 COMMON /IFPZPA/ +#[derive(Debug, Clone, Default)] +pub struct IfPzPa { + pub ifpzev: i32, +} + +// ============================================================================ +// CRSWPS - 截面权重参数 +// ============================================================================ + +/// 截面权重参数。 +/// 对应 COMMON /CRSWPS/ +#[derive(Debug, Clone)] +pub struct CrswPs { + pub crsw: Vec, + pub swpfac: f64, + pub swplim: f64, + pub swpinc: f64, + pub icrsw: i32, +} + +impl Default for CrswPs { + fn default() -> Self { + Self { + crsw: vec![0.0; MDEPTH], + swpfac: 0.0, + swplim: 0.0, + swpinc: 0.0, + icrsw: 0, + } + } +} + + +// ============================================================================ +// FILES - 临时文件数据 +// ============================================================================ + +/// 临时文件存储数据。 +/// 对应 COMMON /FILES/ +#[derive(Debug, Clone)] +pub struct Files { + pub psy0: Vec>, + pub psy1: Vec>, + pub psy2: Vec>, + pub psy3: Vec>, +} + +impl Default for Files { + fn default() -> Self { + Self { + psy0: vec![vec![0.0; MDEPTH]; MTOT], + psy1: vec![vec![0.0; MDEPTH]; MTOT], + psy2: vec![vec![0.0; MDEPTH]; MTOT], + psy3: vec![vec![0.0; MDEPTH]; MTOT], + } + } +} + +// ============================================================================ +// LEVFIX - 固定能级参数 +// ============================================================================ + +/// 固定能级参数。 +/// 对应 COMMON /LEVFIX/ +#[derive(Debug, Clone)] +pub struct LevFix { + pub pt: Vec>, + pub pn: Vec>, + pub pp: Vec>, +} + +impl Default for LevFix { + fn default() -> Self { + Self { + pt: vec![vec![0.0; MDEPTH]; MLEVEL], + pn: vec![vec![0.0; MDEPTH]; MLEVEL], + pp: vec![vec![0.0; MDEPTH]; MLEVEL], + } + } +} + +// ============================================================================ +// MRGPAR - 合并能级参数 +// ============================================================================ + +/// 合并能级参数。 +/// 对应 COMMON /MRGPAR/ + +// ============================================================================ +// UPSUMS - 上能级求和额外项 +// ============================================================================ + +/// 上能级求和额外项。 +/// 对应 COMMON /UPSUMS/ +#[derive(Debug, Clone)] +pub struct UpSums { + pub dusumt: Vec, + pub dusumn: Vec, +} + +impl Default for UpSums { + fn default() -> Self { + Self { + dusumt: vec![0.0; MION], + dusumn: vec![0.0; MION], + } + } +} + +// ============================================================================ +// OFFPAR - 不透明度拟合参数 +// ============================================================================ + +/// 不透明度拟合参数。 +/// 对应 COMMON /OFFPAR/ +#[derive(Debug, Clone)] +pub struct OffPar { + pub sff3: Vec>, + pub sff2: Vec>, + pub dsff: Vec>, + pub cffn: Vec, + pub cfft: Vec, +} + +impl Default for OffPar { + fn default() -> Self { + Self { + sff3: vec![vec![0.0; MDEPTH]; MION], + sff2: vec![vec![0.0; MDEPTH]; MION], + dsff: vec![vec![0.0; MDEPTH]; MION], + cffn: vec![0.0; MDEPTH], + cfft: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// OTRPAR - 其他跃迁参数 +// ============================================================================ + +/// 其他跃迁参数。 +/// 对应 COMMON /OTRPAR/ +#[derive(Debug, Clone)] +pub struct OtrPar { + pub abtra: Vec>, + pub emtra: Vec>, + pub demlt: Vec>, +} + +impl Default for OtrPar { + fn default() -> Self { + Self { + abtra: vec![vec![0.0; MDEPTH]; MTRANS], + emtra: vec![vec![0.0; MDEPTH]; MTRANS], + demlt: vec![vec![0.0; MDEPTH]; MTRANS], + } + } +} + +// ============================================================================ +// RRATES - 复合速率 +// ============================================================================ + +/// 复合速率。 +/// 对应 COMMON /RRATES/ 和 /RRTOFF/ +#[derive(Debug, Clone)] +pub struct RrRates { + pub rru: Vec>, + pub rrd: Vec>, + pub drdt: Vec>, + pub rddp: Vec>, + pub rddm: Vec>, +} + +impl Default for RrRates { + fn default() -> Self { + Self { + rru: vec![vec![0.0; MDEPTH]; MTRANS], + rrd: vec![vec![0.0; MDEPTH]; MTRANS], + drdt: vec![vec![0.0; MDEPTH]; MTRANS], + rddp: vec![vec![0.0; MDEPTH]; MTRAN3], + rddm: vec![vec![0.0; MDEPTH]; MTRAN3], + } + } +} + +// ============================================================================ +// CRATES - 碰撞速率 +// ============================================================================ + +/// 碰撞速率。 +/// 对应 COMMON /CRATES/ +#[derive(Debug, Clone)] +pub struct CraTes { + pub colrat: Vec>, + pub coltar: Vec>, +} + +impl Default for CraTes { + fn default() -> Self { + Self { + colrat: vec![vec![0.0; MDEPTH]; MTRANS], + coltar: vec![vec![0.0; MDEPTH]; MTRANS], + } + } +} + +// ============================================================================ +// FRQINT - 频率积分控制 +// ============================================================================ + +/// 频率积分控制参数。 +/// 对应 COMMON /FRQINT/ +#[derive(Debug, Clone, Default)] +pub struct FrqInt { + pub frcmax: f64, + pub frcmin: f64, + pub frlmax: f64, + pub frlmin: f64, + pub cfrmax: f64, + pub dftail: f64, + pub tsnu: f64, + pub vtnu: f64, + pub ddnu: f64, + pub cnu1: f64, + pub cnu2: f64, + pub ielnu: i32, + pub nftail: i32, +} + +// ============================================================================ +// OPMEAN - 平均不透明度 +// ============================================================================ + +/// 平均不透明度参数。 +/// 对应 COMMON /OPMEAN/ +#[derive(Debug, Clone, Default)] +pub struct OpMean { + pub abrosd: Vec, + pub sumdpl: Vec, + pub abplad: Vec, + pub abpmin: f64, +} + +impl OpMean { + pub fn new() -> Self { + Self { + abrosd: vec![0.0; MDEPTH], + sumdpl: vec![0.0; MDEPTH], + abplad: vec![0.0; MDEPTH], + abpmin: 0.0, + } + } +} + +// ============================================================================ +// CHARFX - 固定电荷 +// ============================================================================ + +/// 固定电荷。 +/// 对应 COMMON /CHARFX/ +#[derive(Debug, Clone)] +pub struct CharFx { + pub qfix: Vec, +} + +impl Default for CharFx { + fn default() -> Self { + Self { + qfix: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// WINDBL - 风展宽 +// ============================================================================ + +/// 风展宽参数。 +/// 对应 COMMON /WINDBL/ +#[derive(Debug, Clone)] +pub struct WindBl { + pub albe: Vec, + pub iwinbl: i32, +} + +impl Default for WindBl { + fn default() -> Self { + Self { + albe: vec![0.0; MFREQ], + iwinbl: 0, + } + } +} + +// ============================================================================ +// DFEALI - ALI 导数 +// ============================================================================ + +/// ALI 导数参数。 +/// 对应 COMMON /DFEALI/ +#[derive(Debug, Clone, Default)] +pub struct DfeAli { + pub djmax: f64, + pub ntrali: i32, +} + +// ============================================================================ +// OPACAD - 额外不透明度 +// ============================================================================ + +/// 额外不透明度参数。 +/// 对应 COMMON /OPACAD/ +#[derive(Debug, Clone)] +pub struct OpacAd { + pub abad: f64, + pub emad: f64, + pub scad: f64, + pub dat: f64, + pub dan: f64, + pub det: f64, + pub den: f64, + pub dst: f64, + pub dsn: f64, + pub ddn: Vec, +} + +impl Default for OpacAd { + fn default() -> Self { + Self { + abad: 0.0, emad: 0.0, scad: 0.0, + dat: 0.0, dan: 0.0, det: 0.0, den: 0.0, + dst: 0.0, dsn: 0.0, + ddn: vec![0.0; MLEVEL], + } + } +} + +// ============================================================================ +// MODCON - 模型修正 +// ============================================================================ + +/// 模型修正参数。 +/// 对应 COMMON /MODCON/ +#[derive(Debug, Clone)] +pub struct ModCon { + pub flxc: Vec, + pub delta: Vec, +} + +impl Default for ModCon { + fn default() -> Self { + Self { + flxc: vec![0.0; MDEPTH], + delta: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// RESDER - 残差导数 +// ============================================================================ + +/// 残差导数参数。 +/// 对应 COMMON /RESDER/ +#[derive(Debug, Clone)] +pub struct ResDer { + pub rsat: f64, + pub rsbt: f64, + pub rsan: f64, + pub rsbn: f64, + pub rsax: Vec, + pub rsbx: Vec, +} + +impl Default for ResDer { + fn default() -> Self { + Self { + rsat: 0.0, rsbt: 0.0, rsan: 0.0, rsbn: 0.0, + rsax: vec![0.0; MLEVEL], + rsbx: vec![0.0; MLEVEL], + } + } +} + +// ============================================================================ +// GRAYTS - 灰大气温标 +// ============================================================================ + +/// 灰大气温标参数。 +/// 对应 COMMON /GRAYTS/ 和 /TAURSS/ +#[derive(Debug, Clone)] +pub struct GrayTs { + pub tauros: Vec, + pub tauflx: Vec, + pub tauthe: Vec, + pub theta: Vec, + pub tross: Vec, +} + +impl Default for GrayTs { + fn default() -> Self { + Self { + tauros: vec![0.0; MDEPTH], + tauflx: vec![0.0; MDEPTH], + tauthe: vec![0.0; MDEPTH], + theta: vec![0.0; MDEPTH], + tross: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// TAURSS - 罗斯兰平均光学深度 +// ============================================================================ + +#[derive(Debug, Clone)] +pub struct TaurSs { + pub tross: Vec, +} + +impl Default for TaurSs { + fn default() -> Self { + Self { + tross: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// TCONST - 恒温控制 +// ============================================================================ + +/// 恒温控制参数。 +/// 对应 COMMON /TCONST/ +#[derive(Debug, Clone, Default)] +pub struct TConst { + pub tdisk: f64, + pub itcons: i32, +} + +// ============================================================================ +// HYDADD - 氢额外项 +// ============================================================================ + +/// 氢额外项参数。 +/// 对应 COMMON /HYDADD/ +#[derive(Debug, Clone)] +pub struct HydAdd { + pub phmol: Vec, + pub anerel: f64, + pub ihm: i32, + pub ih2: i32, + pub ih2p: i32, +} + +impl Default for HydAdd { + fn default() -> Self { + Self { + phmol: vec![0.0; MDEPTH], + anerel: 0.0, + ihm: 0, ih2: 0, ih2p: 0, + } + } +} + +// ============================================================================ +// ELDNSP - 电子密度额外项 +// ============================================================================ + +/// 电子密度额外项参数。 +/// 对应 COMMON /ELDNSP/ +#[derive(Debug, Clone, Default)] +pub struct EldNsp { + pub anp: f64, + pub ahtot: f64, + pub ahmol: f64, +} + +// ============================================================================ +// RRVALS - 速率值 +// ============================================================================ + +/// 速率值参数。 +/// 对应 COMMON /RRVALS/ +#[derive(Debug, Clone)] +pub struct RrVals { + pub rr: [[f64; 99]; 99], + pub abndd: Vec>, + pub enev: [[f64; 30]; 99], + pub ioniz: Vec, + pub iref: i32, + pub irefa: i32, + pub lgr: Vec, + pub lrm: Vec, +} + +impl Default for RrVals { + fn default() -> Self { + Self { + rr: [[0.0; 99]; 99], + abndd: vec![vec![0.0; MDEPTH]; 99], + enev: [[0.0; 30]; 99], + ioniz: vec![0.0; 99], + iref: 0, irefa: 0, + lgr: vec![0; 99], + lrm: vec![0; 99], + } + } +} + +// ============================================================================ +// STATEP - 状态方程参数 +// ============================================================================ + +/// 状态方程参数。 +/// 对应 COMMON /STATEP/ +#[derive(Debug, Clone, Default)] +pub struct StateP { + pub q: f64, + pub qm: f64, + pub dqt: f64, + pub dqn: f64, + pub dqm: f64, + pub ener: f64, + pub entr: f64, + pub qref: f64, + pub dqtr: f64, + pub dqnr: f64, + pub pfhyd: f64, +} + +// ============================================================================ +// ODFCHT - ODF 修正项 +// ============================================================================ + +/// ODF 修正项参数。 +/// 对应 COMMON /ODFCHT/ +#[derive(Debug, Clone)] +pub struct OdfCht { + pub chant: Vec, +} + +impl Default for OdfCht { + fn default() -> Self { + Self { + chant: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// STDPAR - 标准模型参数 +// ============================================================================ + +/// 标准模型参数。 +/// 对应 COMMON /STDPAR/ +#[derive(Debug, Clone, Default)] +pub struct StdPar { + pub elstd: f64, + pub idstd: i32, +} + +// ============================================================================ +// LTEGRP - LTE 组参数 +// ============================================================================ + +/// LTE 组参数。 +/// 对应 COMMON /LTEGRP/ +#[derive(Debug, Clone, Default)] +pub struct LteGrp { + pub taufir: f64, + pub taulas: f64, + pub abros0: f64, + pub tsurf: f64, + pub albave: f64, + pub dion0: f64, + pub dm1: f64, + pub abpla0: f64, + pub nnewd: i32, + pub ndgrey: i32, + pub idgrey: i32, +} + +// ============================================================================ +// COMPTF - Compton 场修正 +// ============================================================================ + +/// Compton 场修正参数。 +/// 对应 COMMON /COMPTF/ +#[derive(Debug, Clone)] +pub struct CompTf { + pub dlnfr: Vec, + pub bnus: Vec, + pub cder10: Vec, + pub cder1p: Vec, + pub cder1m: Vec, + pub cder20: Vec, + pub cder2p: Vec, + pub cder2m: Vec, + pub delj: Vec>, +} + +impl Default for CompTf { + fn default() -> Self { + Self { + dlnfr: vec![0.0; MFREQ], + bnus: vec![0.0; MFREQ], + cder10: vec![0.0; MFREQ], + cder1p: vec![0.0; MFREQ], + cder1m: vec![0.0; MFREQ], + cder20: vec![0.0; MFREQ], + cder2p: vec![0.0; MFREQ], + cder2m: vec![0.0; MFREQ], + delj: vec![vec![0.0; MDEPTH]; MFREQ], + } + } +} + +// ============================================================================ +// VISPAR - 粘性参数 +// ============================================================================ + +/// 粘性物理参数。 +/// 对应 COMMON /VISPAR/ +#[derive(Debug, Clone)] +pub struct VisPar { + pub tvisc: Vec, + pub dtvist: Vec, + pub dtvisn: Vec, + pub dtvisr: Vec, +} + +impl Default for VisPar { + fn default() -> Self { + Self { + tvisc: vec![0.0; MDEPTH], + dtvist: vec![0.0; MDEPTH], + dtvisn: vec![0.0; MDEPTH], + dtvisr: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// TABLOP - 不透明度表参数 +// ============================================================================ + +/// 不透明度表参数。 +/// 对应 COMMON /TABLOP/ +#[derive(Debug, Clone, Default)] +pub struct TabLop { + pub frtb1: f64, + pub frtb2: f64, + pub rtab1: f64, + pub rtab2: f64, + pub ttab1: f64, + pub ttab2: f64, +} + +// ============================================================================ +// NUMBOPAC - 不透明度表计数 +// ============================================================================ + +/// 不透明度表计数。 +/// 对应 COMMON /NUMBOPAC/ +#[derive(Debug, Clone)] +pub struct NumbOpac { + pub numfreq: i32, + pub numrho: i32, + pub numtemp: i32, + pub numrh: Vec, +} + +impl Default for NumbOpac { + fn default() -> Self { + Self { + numfreq: 0, + numrho: 0, + numtemp: 0, + numrh: vec![0; MTABT], + } + } +} + +// ============================================================================ +// VECTORS - 选表向量 +// ============================================================================ + +/// 选表向量参数。 +/// 对应 COMMON /VECTORS/ +#[derive(Debug, Clone)] +pub struct Vectors { + pub tempvec: Vec, + pub rhovec: Vec, + pub rhomat: Vec>, +} + +impl Default for Vectors { + fn default() -> Self { + Self { + tempvec: vec![0.0; MTABT], + rhovec: vec![0.0; MTABR], + rhomat: vec![vec![0.0; MTABR]; MTABT], + } + } +} + +// ============================================================================ +// OPACITIES - 不透明度矩阵 +// ============================================================================ + +/// 不透明度矩阵。 +/// 对应 COMMON /OPACITIES/ +#[derive(Debug, Clone)] +pub struct Opacities { + pub frtab: Vec, + pub frtlim: f64, + pub absopac: Vec>>, +} + +impl Default for Opacities { + fn default() -> Self { + Self { + frtab: vec![0.0; MFRTAB], + frtlim: 0.0, + absopac: vec![vec![vec![0.0; MFRTAB]; MTABR]; MTABT], + } + } +} + +// ============================================================================ +// RAYTBL - 瑞利散射表 +// ============================================================================ + +/// 瑞利散射表。 +/// 对应 COMMON /RAYTBL/ +#[derive(Debug, Clone)] +pub struct RayTbl { + pub raytab: Vec>, + pub raysc: Vec, +} + +impl Default for RayTbl { + fn default() -> Self { + Self { + raytab: vec![vec![0.0; MTABR]; MTABT], + raysc: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// BINOPA - 二进制不透明度标志 +// ============================================================================ + +#[derive(Debug, Clone, Default)] +pub struct BinOpa { + pub ibinop: i32, +} + +// ============================================================================ +// TABHYG - 氢不透明度表控制 +// ============================================================================ + +/// 氢不透明度表控制。 +/// 对应 COMMON /TABHYG/ +#[derive(Debug, Clone, Default)] +pub struct TabHyg { + pub hglim: f64, + pub ihgom: i32, +} + +// ============================================================================ +// TABLOH - 氢不透明度表参数 +// ============================================================================ + +/// 氢不透明度表参数。 +/// 对应 COMMON /TABLOH/ +#[derive(Debug, Clone, Default)] +pub struct TabLoh { + pub frgtb1: f64, + pub frgtb2: f64, + pub egtab1: f64, + pub egtab2: f64, + pub tgtab1: f64, + pub tgtab2: f64, +} + +// ============================================================================ +// NUMGOPAC - 氢不透明度计数 +// ============================================================================ + +#[derive(Debug, Clone, Default)] +pub struct NumGOpac { + pub nugfreq: i32, + pub nugele: i32, + pub nugtemp: i32, +} + +// ============================================================================ +// VECTORG - 氢选表向量 +// ============================================================================ + +/// 氢选表向量。 +/// 对应 COMMON /VECTORG/ +#[derive(Debug, Clone)] +pub struct VectorG { + pub temvec: Vec, + pub elevec: Vec, +} + +impl Default for VectorG { + fn default() -> Self { + Self { + temvec: vec![0.0; MTABTH], + elevec: vec![0.0; MTABEH], + } + } +} + +// ============================================================================ +// OPACITIEG - 氢不透明度矩阵 +// ============================================================================ + +/// 氢不透明度矩阵。 +/// 对应 COMMON /OPACITIEG/ +#[derive(Debug, Clone)] +pub struct OpacitieG { + pub frgtab: Vec, + pub hydcrs: Vec>>, +} + +impl Default for OpacitieG { + fn default() -> Self { + Self { + frgtab: vec![0.0; MFHTAB], + hydcrs: vec![vec![vec![0.0; MFHTAB]; MTABEH]; MTABTH], + } + } +} + +// ============================================================================ +// EXPRAF - 扩展辐射场 +// ============================================================================ + +/// 扩展辐射场量。 +/// 对应 COMMON /EXPRAF/ +#[derive(Debug, Clone)] +pub struct ExpRaf { + /// 扩展平均强度 [MFREX × MDEPTH] + pub radex: Vec>, + /// 扩展 Eddington 因子 [MFREX × MDEPTH] + pub fakex: Vec>, +} + +impl Default for ExpRaf { + fn default() -> Self { + Self { + radex: vec![vec![0.0; MDEPTH]; MFREX], + fakex: vec![vec![0.0; MDEPTH]; MFREX], + } + } } impl ModelState { @@ -1306,6 +2444,210 @@ impl ModelState { } } +// ============================================================================ +// AUXRTE - 辅助辐射场计算 +// ============================================================================ + +/// 辅助辐射场计算。 +/// 对应 COMMON /AUXRTE/ +#[derive(Debug, Clone)] +pub struct AuxRte { + pub coma: Vec, + pub comb: Vec, + pub comc: Vec, + pub vl: Vec, + pub come: Vec, + pub u: Vec, + pub v: Vec, + pub bs: Vec, + pub al: Vec, + pub be: Vec, + pub ga: Vec, +} + +impl Default for AuxRte { + fn default() -> Self { + Self { + coma: vec![0.0; MDEPTH], + comb: vec![0.0; MDEPTH], + comc: vec![0.0; MDEPTH], + vl: vec![0.0; MDEPTH], + come: vec![0.0; MDEPTH], + u: vec![0.0; MDEPTH], + v: vec![0.0; MDEPTH], + bs: vec![0.0; MDEPTH], + al: vec![0.0; MDEPTH], + be: vec![0.0; MDEPTH], + ga: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// AUXCBC - 辅助康普顿散射计算 +// ============================================================================ + +/// 辅助康普顿散射计算。 +/// 对应 COMMON /AUXCBC/ +#[derive(Debug, Clone)] +pub struct AuxCbc { + pub cden1m: Vec, + pub cden10: Vec, + pub cden2m: Vec, + pub cden20: Vec, +} + +impl Default for AuxCbc { + fn default() -> Self { + Self { + cden1m: vec![0.0; MDEPTH], + cden10: vec![0.0; MDEPTH], + cden2m: vec![0.0; MDEPTH], + cden20: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// OPTDPT - 光学深度相关 +// ============================================================================ + +/// 光学深度相关。 +/// 对应 COMMON /OPTDPT/ +#[derive(Debug, Clone)] +pub struct OptDpt { + pub dt: Vec, +} + +impl Default for OptDpt { + fn default() -> Self { + Self { + dt: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// RHODER - 密度对温度的导数 +// ============================================================================ + +/// 密度对温度的导数。 +/// 对应 COMMON /RHODER/ +#[derive(Debug, Clone)] +pub struct Rhoder { + pub drhodt: Vec, +} + +impl Default for Rhoder { + fn default() -> Self { + Self { + drhodt: vec![0.0; MDEPTH], + } + } +} + +// ============================================================================ +// INTCFF - 频率插值系数 +// ============================================================================ + +/// 频率插值系数。 +/// 对应 COMMON /intcff/ +#[derive(Debug, Clone)] +pub struct IntCff { + /// 插值系数 + pub yint: Vec, + /// 插值索引 + pub jint: Vec, +} + +impl Default for IntCff { + fn default() -> Self { + Self { + yint: vec![0.0; MFREQ], + jint: vec![0; MFREQ], + } + } +} + +// ============================================================================ +// RYBMTX - Rybicki 矩阵元素 +// ============================================================================ + +/// Rybicki 形式完全线性化矩阵元素。 +/// 对应 COMMON /RYBMTX/ +#[derive(Debug, Clone)] +pub struct RybMtx { + /// 三对角矩阵下对角线 (辐射转移) + pub ra: Vec, + /// 三对角矩阵对角线 (辐射转移) + pub rb: Vec, + /// 三对角矩阵上对角线 (辐射转移) + pub rc: Vec, + /// 辐射转移右端项 + pub vr: Vec, + + /// 三对角矩阵下对角线 (温度导数) + pub ua: Vec, + /// 三对角矩阵对角线 (温度导数) + pub ub: Vec, + /// 三对角矩阵上对角线 (温度导数) + pub uc: Vec, + + /// 三对角矩阵下对角线 (辐射平衡) + pub va: Vec, + /// 三对角矩阵对角线 (辐射平衡) + pub vb: Vec, + /// 三对角矩阵上对角线 (辐射平衡) + pub vc: Vec, + /// 辐射平衡右端项 + pub wr: Vec, + + /// 完整矩阵 (辐射平衡) + pub wm: Vec>, +} + +impl Default for RybMtx { + fn default() -> Self { + Self { + ra: vec![0.0; MDEPTH], + rb: vec![0.0; MDEPTH], + rc: vec![0.0; MDEPTH], + vr: vec![0.0; MDEPTH], + ua: vec![0.0; MDEPTH], + ub: vec![0.0; MDEPTH], + uc: vec![0.0; MDEPTH], + va: vec![0.0; MDEPTH], + vb: vec![0.0; MDEPTH], + vc: vec![0.0; MDEPTH], + wr: vec![0.0; MDEPTH], + wm: vec![vec![0.0; MDEPTH]; MDEPTH], + } + } +} + +// ============================================================================ +// DSCTVA - 散射导数 +// ============================================================================ + +/// 散射相关导数。 +/// 对应 COMMON /dsctva/ +#[derive(Debug, Clone)] +pub struct Dsctva { + /// 散射对温度的导数 + pub dsct1: Vec, + /// 散射对密度的导数 + pub dscn1: Vec, +} + +impl Default for Dsctva { + fn default() -> Self { + Self { + dsct1: vec![0.0; MDEPTH], + dscn1: vec![0.0; MDEPTH], + } + } +} + #[cfg(test)] mod tests { use super::*; diff --git a/src/state/odfpar.rs b/src/state/odfpar.rs index db398fa..0af4e2e 100644 --- a/src/state/odfpar.rs +++ b/src/state/odfpar.rs @@ -4,25 +4,6 @@ use super::constants::*; -// ============================================================================ -// ODF 维度参数 -// ============================================================================ - -/// ODF 频率点数 -pub const MFODF: usize = 180; -/// ODF 热点数 -pub const MHOD: usize = 3; -/// ODF 频率范围 -pub const MFRO: usize = MFREQL; -/// ODF 深度维度 -pub const MDODF: usize = 3; -/// Kurucz 能级数 -pub const MKULEV: usize = 7000; -/// 谱线数 -pub const MLINE: usize = 1140000; -/// Fe 系数数 -pub const MCFE: usize = 7824000; - // ============================================================================ // ODFION - ODF 离子控制 // ============================================================================ @@ -411,6 +392,7 @@ pub struct OdfData { pub odfctr: OdfCtr, pub odffrq: OdfFrq, pub odfmod: OdfMod, + pub odfstk: OdfStk, pub splcom: SplCom, pub opalim: OpaLim, pub oplimt: OpLimT, @@ -424,6 +406,7 @@ impl OdfData { odfctr: OdfCtr::new(), odffrq: OdfFrq::new(), odfmod: OdfMod::new(), + odfstk: OdfStk::new(NLMX), ..Default::default() } }