238 lines
6.5 KiB
Rust
238 lines
6.5 KiB
Rust
//! 不透明度计算的深度无关量初始化。
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//!
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//! 重构自 TLUSTY `traini.f`
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use crate::tlusty::state::atomic::{IonPar, LevPar, TraPar};
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use crate::tlusty::state::config::BasNum;
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use crate::tlusty::state::constants::MFREQ;
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use crate::tlusty::state::model::{CompIf, DwnPar, LinFrq, LinOvr, ObfPar};
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// ============================================================================
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// TRAINI - 不透明度初始化
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// ============================================================================
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/// 初始化不透明度计算的深度无关量。
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///
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/// # 参数
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///
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/// - `basnum` - 基本数值计数器
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/// - `ionpar` - 离子参数
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/// - `levpar` - 能级参数
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/// - `trapar` - 跃迁参数 (会被修改)
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/// - `obfpar` - 束缚-自由参数
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/// - `dwnpar` - 溶解分数参数 (会被修改)
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/// - `linovr` - 谱线叠加参数 (会被修改)
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/// - `linfrq` - 谱线频率参数 (会被修改)
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/// - `compif` - 计算标志
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///
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/// # Fortran 原始代码
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///
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/// ```fortran
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/// SUBROUTINE TRAINI
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/// INCLUDE 'IMPLIC.FOR'
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/// INCLUDE 'BASICS.FOR'
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/// INCLUDE 'ATOMIC.FOR'
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/// INCLUDE 'MODELQ.FOR'
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/// INCLUDE 'ODFPAR.FOR'
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///
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/// do itr=1,ntrans
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/// idiel(itr)=0
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/// end do
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///
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/// NCDW=0
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/// DO 10 IBFT=1,NTRANC
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/// ITR=ITRBF(IBFT)
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/// ii=ilow(itr)
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/// if(ilk(iup(itr)).ne.0.and.nfirst(iel(ii)).eq.ii.
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/// * and.IFDIEL.NE.0) idiel(itr)=1
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/// MODW=IABS(INDEXP(ITR))
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/// IF(MODW.NE.5.AND.MODW.NE.15) GO TO 10
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/// NCDW=NCDW+1
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/// MCDW(ITR)=NCDW
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/// ITRCDW(NCDW)=ITR
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/// 10 CONTINUE
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/// IF(ISPODF.GE.1) RETURN
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///
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/// DO IJ=1,NFREQ
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/// NLINES(IJ)=0
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/// END DO
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///
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/// DO 100 ITR=1,NTRANS
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/// IF(LINEXP(ITR)) GO TO 100
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/// DO IJ=IFR0(ITR),IFR1(ITR)
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/// IJLIN(IJ)=ITR
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/// END DO
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/// 100 CONTINUE
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/// END
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/// ```
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pub fn traini(
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basnum: &BasNum,
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ionpar: &IonPar,
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levpar: &LevPar,
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trapar: &mut TraPar,
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obfpar: &ObfPar,
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dwnpar: &mut DwnPar,
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linovr: &mut LinOvr,
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linfrq: &mut LinFrq,
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compif: &CompIf,
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) {
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let ntrans = basnum.ntrans as usize;
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let ntranc = basnum.ntranc as usize;
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let nfreq = basnum.nfreq as usize;
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let ispodf = basnum.ispodf;
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let ifdiel = basnum.ifdiel;
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// 初始化 idiel
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for itr in 0..ntrans {
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trapar.idiel[itr] = 0;
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}
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// 束缚-自由跃迁处理
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let mut ncdw: i32 = 0;
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for ibft in 0..ntranc {
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let itr = (obfpar.itrbf[ibft] - 1) as usize; // Fortran 1-indexed -> Rust 0-indexed
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let ii = (trapar.ilow[itr] - 1) as usize;
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let iup_idx = (trapar.iup[itr] - 1) as usize;
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// 检查是否是电离能级
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// if(ilk(iup(itr)).ne.0.and.nfirst(iel(ii)).eq.ii.and.IFDIEL.NE.0)
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let iel_idx = (levpar.iel[ii] - 1) as usize;
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if levpar.ilk[iup_idx] != 0
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&& ionpar.nfirst[iel_idx] == (ii + 1) as i32
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&& ifdiel != 0
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{
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trapar.idiel[itr] = 1;
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}
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// 检查模数
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let modw = trapar.indexp[itr].abs();
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if modw != 5 && modw != 15 {
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continue;
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}
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ncdw += 1;
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dwnpar.mcdw[itr] = ncdw;
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dwnpar.itrcdw[(ncdw - 1) as usize] = (itr + 1) as i32;
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}
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dwnpar.ncdw = ncdw;
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// 如果 ISPODF >= 1，不处理束缚-束缚跃迁
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if ispodf >= 1 {
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return;
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}
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// 束缚-束缚跃迁处理
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// 初始化 nlines
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for ij in 0..nfreq {
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linfrq.nlines[ij] = 0;
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}
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// 处理跃迁
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for itr in 0..ntrans {
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// 如果是经验线，跳过
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if compif.linexp[itr] {
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continue;
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}
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let ifr0 = (trapar.ifr0[itr] - 1) as usize; // Fortran 1-indexed
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let ifr1 = (trapar.ifr1[itr] - 1) as usize;
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for ij in ifr0..=ifr1.min(MFREQ - 1) {
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linovr.ijlin[ij] = (itr + 1) as i32;
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}
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}
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}
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#[cfg(test)]
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mod tests {
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use super::*;
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fn create_test_data() -> (BasNum, IonPar, LevPar, TraPar, ObfPar, DwnPar, LinOvr, LinFrq, CompIf) {
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let mut basnum = BasNum::default();
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basnum.ntrans = 10;
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basnum.ntranc = 5;
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basnum.nfreq = 100;
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basnum.ispodf = 0;
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basnum.ifdiel = 0;
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let ionpar = IonPar::default();
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let mut levpar = LevPar::default();
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// iel[ii] 表示能级 ii 属于哪个离子 (1-indexed)
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// 在实际运行中，iel 从原子数据文件读取
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// 这里模拟有效数据：所有能级属于第一个离子
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for i in 0..10 {
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levpar.iel[i] = 1;
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}
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let mut trapar = TraPar::default();
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let mut obfpar = ObfPar::new(); // 使用 new() 而不是 default()
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// 设置一些跃迁
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for i in 0..5 {
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obfpar.itrbf[i] = (i + 1) as i32;
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trapar.ilow[i] = (i + 1) as i32;
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trapar.iup[i] = (i + 2) as i32;
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trapar.indexp[i] = 5; // 模数 5
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trapar.ifr0[i] = 1;
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trapar.ifr1[i] = 10;
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}
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let dwnpar = DwnPar::default();
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let linovr = LinOvr::default();
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let linfrq = LinFrq::default();
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let compif = CompIf::default();
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(basnum, ionpar, levpar, trapar, obfpar, dwnpar, linovr, linfrq, compif)
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}
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#[test]
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fn test_traini_basic() {
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let (basnum, ionpar, levpar, mut trapar, obfpar, mut dwnpar, mut linovr, mut linfrq, compif) =
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create_test_data();
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traini(
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&basnum, &ionpar, &levpar, &mut trapar, &obfpar, &mut dwnpar, &mut linovr, &mut linfrq,
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&compif,
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);
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// 检查 idiel 被初始化
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for itr in 0..basnum.ntrans as usize {
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assert_eq!(trapar.idiel[itr], 0);
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}
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}
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#[test]
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fn test_traini_ncdw() {
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let (basnum, ionpar, levpar, mut trapar, obfpar, mut dwnpar, mut linovr, mut linfrq, compif) =
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create_test_data();
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traini(
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&basnum, &ionpar, &levpar, &mut trapar, &obfpar, &mut dwnpar, &mut linovr, &mut linfrq,
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&compif,
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);
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// 由于所有跃迁都有 indexp=5，ncdw 应该 > 0
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assert!(dwnpar.ncdw > 0);
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}
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#[test]
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fn test_traini_ispoft() {
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let (mut basnum, ionpar, levpar, mut trapar, obfpar, mut dwnpar, mut linovr, mut linfrq, compif) =
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create_test_data();
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basnum.ispodf = 1; // 跳过束缚-束缚跃迁
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traini(
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&basnum, &ionpar, &levpar, &mut trapar, &obfpar, &mut dwnpar, &mut linovr, &mut linfrq,
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&compif,
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);
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// linfrq.nlines 应该保持为 0
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for ij in 0..basnum.nfreq as usize {
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assert_eq!(linfrq.nlines[ij], 0);
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}
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}
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}
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