320 lines
9.4 KiB
Rust
320 lines
9.4 KiB
Rust
//! Doppler 宽度和 Voigt 阻尼参数计算。
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//!
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//! 重构自 TLUSTY `dopgam.f`
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//!
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//! 计算谱线的 Doppler 宽度和总阻尼参数。
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use crate::math::gamsp;
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const BOL2: f64 = 2.76108e-16;
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const CIN: f64 = 1.0 / 2.997925e10;
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const R02: f64 = 2.5;
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const R12: f64 = 45.0;
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const OP4: f64 = 0.4;
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const VW0: f64 = 4.5e-9;
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const EH: f64 = 2.17853041e-11;
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/// Doppler 宽度和 Voigt 阻尼参数计算。
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///
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/// 计算给定谱线的 Doppler 宽度和总阻尼参数（以 Doppler 宽度为单位）。
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///
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/// # 参数
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///
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/// * `itr` - 跃迁索引 (1-based)
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/// * `id` - 深度索引 (1-based)
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/// * `t` - 温度
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/// * `iup` - 上能级索引数组
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/// * `iatm` - 原子索引数组
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/// * `fr0` - 跃迁频率数组
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/// * `iel` - 元素索引数组
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/// * `amass` - 原子质量数组
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/// * `iprof` - 轮廓类型数组
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/// * `itra` - 跃迁索引矩阵 [MTRANS][MLEVEL]
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/// * `ilow` - 下能级索引数组
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/// * `gamar` - 辐射阻尼参数数组
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/// * `iz` - 电离度数组
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/// * `enion` - 电离能数组
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/// * `stark1` - Stark 参数 1
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/// * `stark2` - Stark 参数 2
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/// * `stark3` - Stark 参数 3
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/// * `vdwh` - Van der Waals 参数
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/// * `ielh` - 氢元素索引
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/// * `nfirst` - 第一个能级索引数组
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/// ` `iathe` - 氦原子索引
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/// * `ielhe1` - He I 元素索引
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/// * `vturbs` - 微湍流速度数组
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/// * `elec` - 电子密度数组
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/// * `dens` - 密度数组
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/// * `wmm` - 平均分子量数组
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/// * `ytot` - 总粒子数数组
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/// * `abndd` - 丰度数组 [MABUND][MDEPTH]
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/// * `popul` - 布居数数组 [MLEVEL][MDEPTH]
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/// * `abund` - 原子丰度数组 [MATOM][MDEPTH]
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/// * `mtrans` - 最大跃迁数
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///
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/// # 返回值
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///
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/// 返回 (dop, agam):
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/// - `dop` - Doppler 宽度
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/// - `agam` - 总阻尼参数（以 Doppler 宽度为单位）
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pub fn dopgam(
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itr: i32,
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id: usize,
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t: f64,
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iup: &[i32],
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iatm: &[i32],
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fr0: &[f64],
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iel: &[i32],
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amass: &[f64],
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iprof: &[i32],
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itra: &[i32],
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ilow: &[i32],
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gamar: &[f64],
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iz: &[i32],
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enion: &[f64],
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stark1: &[f64],
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stark2: &[f64],
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stark3: &[f64],
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vdwh: &[f64],
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ielh: i32,
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nfirst: &[i32],
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iathe: i32,
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ielhe1: i32,
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vturbs: &[f64],
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elec: &[f64],
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dens: &[f64],
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wmm: &[f64],
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ytot: &[f64],
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abndd: &[Vec<f64>],
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popul: &[Vec<f64>],
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abund: &[Vec<f64>],
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mtrans: usize,
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) -> (f64, f64) {
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// 获取跃迁参数
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let itr_idx = (itr - 1) as usize;
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let j = iup[itr_idx] as usize;
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let iat = iatm[j - 1] as usize;
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let fr = fr0[itr_idx];
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let ie = iel[j - 1] as usize;
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// 温度相关的热运动项
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let am = BOL2 / amass[iat - 1] * t;
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let mut agam = 0.0;
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// Doppler 宽度
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let dop = fr * CIN * (am + vturbs[id - 1] * vturbs[id - 1]).sqrt();
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// 阻尼参数 - 仅对 IPROF = 1 计算
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if iprof[itr_idx].abs() != 1 {
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return (dop, agam);
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}
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let ilow_idx = ilow[itr_idx] as usize - 1;
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let ip = itra[(j - 1) + mtrans * ilow_idx] as usize;
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let ane = elec[id - 1];
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// 自然（辐射）致宽
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if gamar[ip - 1] > 0.0 {
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agam = gamar[ip - 1];
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} else if gamar[ip - 1] == 0.0 {
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agam = 2.47342e-22 * fr * fr;
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} else {
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// 非标准表达式 - 用于总阻尼参数，不仅是辐射阻尼
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agam = gamsp(itr, t, ane);
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}
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// Stark 致宽
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let z = iz[ie - 1] as f64;
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let anff = z * z * EH / enion[j - 1];
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if stark1[ip - 1] == 0.0 {
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agam += 1e-8 * anff.powf(2.5) * ane;
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} else if stark1[ip - 1] > 0.0 {
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agam += ane * (stark1[ip - 1] * t.powf(stark2[ip - 1]) + stark3[ip - 1]);
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}
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// Van der Waals 致宽
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let ah = if ielh > 0 {
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popul[nfirst[ielh as usize - 1] as usize - 1][id - 1]
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} else {
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dens[id - 1] / wmm[id - 1] / ytot[id - 1]
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};
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let ahe = if ielhe1 != 0 {
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ah * abund[iathe as usize - 1][id - 1]
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} else {
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ah * abndd[1][id - 1]
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};
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let vdwc = (t * 1e-4).powf(0.3) * (ah + 0.42 * ahe);
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if vdwh[ip - 1] >= 0.0 {
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let r2 = if iat < 21 {
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R02 * (anff / z).powi(2)
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} else if iat < 45 {
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(R12 - iat as f64) / z
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} else {
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0.5
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};
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let gw0 = vdwc * VW0 * r2.powf(OP4);
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agam += gw0;
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} else {
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let gw0 = vdwc * (2.3025851_f64 * vdwh[ip - 1]).exp();
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agam += gw0;
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}
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// 总阻尼参数（以 Doppler 宽度为单位）
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agam /= dop * 12.566370614;
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(dop, agam)
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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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const MDEPTH: usize = 100;
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const MLEVEL: usize = 100;
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const MTRANS: usize = 200;
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const MATOM: usize = 30;
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const MABUND: usize = 10;
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fn create_test_arrays() -> (
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Vec<i32>, Vec<i32>, Vec<f64>, Vec<i32>, Vec<f64>, Vec<i32>,
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Vec<i32>, Vec<i32>, Vec<f64>, Vec<i32>, Vec<f64>, Vec<f64>,
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Vec<f64>, Vec<f64>, Vec<f64>, Vec<f64>, Vec<f64>, Vec<f64>,
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Vec<f64>, Vec<f64>, Vec<Vec<f64>>, Vec<Vec<f64>>, Vec<Vec<f64>>,
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) {
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let mut iup = vec![0i32; MTRANS];
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let mut iatm = vec![0i32; MLEVEL];
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let mut fr0 = vec![0.0f64; MTRANS];
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let mut iel = vec![0i32; MLEVEL];
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let mut amass = vec![0.0f64; MATOM];
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let mut iprof = vec![0i32; MTRANS];
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let mut ilow = vec![0i32; MTRANS];
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let mut gamar = vec![0.0f64; MTRANS];
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let mut iz = vec![0i32; MLEVEL];
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let mut enion = vec![0.0f64; MLEVEL];
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let mut stark1 = vec![0.0f64; MTRANS];
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let mut stark2 = vec![0.0f64; MTRANS];
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let mut stark3 = vec![0.0f64; MTRANS];
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let mut vdwh = vec![0.0f64; MTRANS];
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let vturbs = vec![2e5f64; MDEPTH];
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let elec = vec![1e13f64; MDEPTH];
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let dens = vec![1e-7f64; MDEPTH];
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let wmm = vec![1.0f64; MDEPTH];
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let ytot = vec![1.0f64; MDEPTH];
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let abndd = vec![vec![0.1f64; MDEPTH]; MABUND];
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let popul = vec![vec![1e10f64; MDEPTH]; MLEVEL];
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let abund = vec![vec![0.1f64; MDEPTH]; MATOM];
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// 设置跃迁 1 的参数
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iup[0] = 2; // 上能级 2
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iatm[1] = 1; // 原子 1 (氢)
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fr0[0] = 2.466e15; // Lyman alpha 频率
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iel[1] = 1; // 元素 1
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amass[0] = 1.0; // 氢原子质量
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iprof[0] = 1; // Voigt 轮廓
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ilow[0] = 1; // 下能级
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gamar[0] = 0.0; // 经典自然阻尼
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iz[0] = 1; // 电离度
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enion[1] = 13.6 * EH; // 氢电离能
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stark1[0] = 0.0; // Stark 忽略
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vdwh[0] = 0.0; // Van der Waals 忽略
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// 设置 ITRA 矩阵
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let mut itra = vec![0i32; MTRANS * MLEVEL];
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itra[1 + 0 * MTRANS] = 1; // ITRA(2,1) = 1
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(
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iup, iatm, fr0, iel, amass, iprof,
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itra, ilow, gamar, iz, enion, stark1,
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stark2, stark3, vdwh, vturbs, elec, dens, wmm, ytot,
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abndd, popul, abund,
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)
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}
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#[test]
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fn test_dopgam_basic() {
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let (
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iup, iatm, fr0, iel, amass, iprof,
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itra, ilow, gamar, iz, enion, stark1,
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stark2, stark3, vdwh, vturbs, elec, dens, wmm, ytot,
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abndd, popul, abund,
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) = create_test_arrays();
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let (dop, agam) = dopgam(
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1, 1, 10000.0,
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&iup, &iatm, &fr0, &iel, &amass, &iprof,
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&itra, &ilow, &gamar, &iz, &enion, &stark1,
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&stark2, &stark3, &vdwh,
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0, &vec![1], 0, 0, // ielh, nfirst, iathe, ielhe1
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&vturbs, &elec, &dens, &wmm, &ytot,
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&abndd, &popul, &abund,
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MTRANS,
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);
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// Doppler 宽度应该是正值
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assert!(dop > 0.0);
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// 阻尼参数应该非负
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assert!(agam >= 0.0);
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}
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#[test]
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fn test_dopgam_no_voigt() {
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let (
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mut iup, iatm, mut fr0, iel, amass, mut iprof,
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itra, ilow, gamar, iz, enion, stark1,
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stark2, stark3, vdwh, vturbs, elec, dens, wmm, ytot,
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abndd, popul, abund,
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) = create_test_arrays();
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iprof[0] = 0; // 非 Voigt 轮廓
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let (dop, agam) = dopgam(
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1, 1, 10000.0,
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&iup, &iatm, &fr0, &iel, &amass, &iprof,
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&itra, &ilow, &gamar, &iz, &enion, &stark1,
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&stark2, &stark3, &vdwh,
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0, &vec![1], 0, 0,
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&vturbs, &elec, &dens, &wmm, &ytot,
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&abndd, &popul, &abund,
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MTRANS,
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);
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// Doppler 宽度应该是正值
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assert!(dop > 0.0);
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// 阻尼参数应该为 0（非 Voigt 轮廓）
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assert!((agam - 0.0).abs() < 1e-30);
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}
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#[test]
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fn test_dopgam_classical_damping() {
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let (
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iup, iatm, fr0, iel, amass, iprof,
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itra, ilow, gamar, iz, enion, stark1,
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stark2, stark3, vdwh, vturbs, elec, dens, wmm, ytot,
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abndd, popul, abund,
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) = create_test_arrays();
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let (dop, agam) = dopgam(
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1, 1, 10000.0,
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&iup, &iatm, &fr0, &iel, &amass, &iprof,
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&itra, &ilow, &gamar, &iz, &enion, &stark1,
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&stark2, &stark3, &vdwh,
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0, &vec![1], 0, 0,
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&vturbs, &elec, &dens, &wmm, &ytot,
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&abndd, &popul, &abund,
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MTRANS,
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);
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// 使用经典自然阻尼，agam 应该有值
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assert!(dop > 0.0);
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// 经典阻尼 = 2.47342e-22 * fr^2
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let classical_gam = 2.47342e-22 * fr0[0] * fr0[0];
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let expected_agam = classical_gam / dop / 12.566370614;
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// 由于 Stark 致宽也有贡献，所以 agam 应该 >= expected_agam
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assert!(agam >= expected_agam * 0.9);
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}
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}
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