564 lines
17 KiB
Rust
564 lines
17 KiB
Rust
//! 所有深度点的吸收、发射和散射系数计算 (含离子贡献)。
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//!
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//! 重构自 TLUSTY `opacfa.f`
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//!
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//! 对于给定频率点，计算所有深度点的吸收、发射和散射系数，
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//! 并保存每个离子的贡献（用于计算冷却和加热率）。
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//!
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//! # 算法流程
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//!
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//! 1. 初始化电子散射贡献
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//! 2. 计算频率和深度相关的基础量 (XKF, XKFB 等)
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//! 3. 计算束缚-自由 (bound-free) 贡献
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//! 4. 计算自由-自由 (free-free) 贡献
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//! 5. 计算附加不透明度 (OPADD)
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//! 6. 计算谱线贡献 (如果 icoolp != 0)
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//! 7. 最终不透明度计算
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use crate::tlusty::state::constants::{HK, UN};
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// f2r_depends: DWNFR1, OPADD, PRD, SGMER1
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// 物理常数
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const C14: f64 = 2.99793e14;
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const CFF1: f64 = 1.3727e-25;
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// ============================================================================
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// 参数结构体
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// ============================================================================
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/// OPACFA 输入参数
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#[derive(Debug)]
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pub struct OpacfaParams<'a> {
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/// 频率索引 (1-indexed)
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pub ij: usize,
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// 控制参数
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/// Compton 散射标志 (>0: 计算)
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pub icompt: i32,
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/// 冷却率标志 (0: 跳过谱线贡献)
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pub icoolp: i32,
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/// ODF 采样标志 (0: 标准模式, >0: ODF 采样)
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pub ispodf: i32,
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/// 双电子复合标志 (0: 无, >0: 有)
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pub ifdiel: i32,
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/// 附加不透明度标志 (0: 无, !=0: 有)
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pub iopadd: i32,
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/// PRD 标志 (>0: 调用 PRD)
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pub ifprd: i32,
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/// 密度缩放标志 (0: 已缩放, >0: 需缩放)
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pub izscal: i32,
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// 频率数据
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/// 频率数组 (nfreq)
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pub freq: &'a [f64],
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/// Planck 函数 (nfreq)
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pub bnue: &'a [f64],
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// 深度数据
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/// 深度点数
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pub nd: usize,
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/// 温度 (nd)
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pub temp: &'a [f64],
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/// 电子密度 (nd)
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pub elec: &'a [f64],
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/// 密度倒数 (nd) - 用于 izscal > 0 时
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pub dens1: &'a [f64],
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/// 电子散射系数 (nd) - 输入/输出
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pub elscat: &'a [f64],
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/// 电子散射截面 (nfreq)
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pub sigec: &'a [f64],
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// 表格频率阈值
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/// 表格最大频率
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pub frtabm: f64,
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// 工作数组 (输入/输出)
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/// HKT1 (nd) - HK/T
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pub hkt1: &'a mut [f64],
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/// XKF (nd)
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pub xkf: &'a mut [f64],
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/// XKF1 (nd)
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pub xkf1: &'a mut [f64],
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/// XKFB (nd)
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pub xkfb: &'a mut [f64],
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}
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/// OPACFA 输出状态
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#[derive(Debug)]
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pub struct OpacfaOutput<'a> {
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/// 吸收系数 (nd)
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pub abso1: &'a mut [f64],
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/// 发射系数 (nd)
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pub emis1: &'a mut [f64],
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/// 散射系数 (nd)
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pub scat1: &'a mut [f64],
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/// 累积吸收系数 (nd)
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pub absot: &'a mut [f64],
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/// 连续谱吸收系数 (nd) - 不含谱线
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pub absoc1: &'a mut [f64],
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/// 连续谱发射系数 (nd) - 不含谱线
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pub emisc1: &'a mut [f64],
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/// 离子吸收贡献 (mion × nd)
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pub absoti: &'a mut [f64],
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/// 离子发射贡献 (mion × nd)
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pub emisti: &'a mut [f64],
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}
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/// OPACFA 配置结构体 - 包含所有需要的状态数据
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#[derive(Debug)]
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pub struct OpacfaState<'a> {
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/// 离子数
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pub nion: usize,
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/// 束缚-自由跃迁数
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pub ntranc: usize,
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// 跃迁相关
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/// 束缚-自由跃迁索引 (ntranc), 1-indexed
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pub itrbf: &'a [i32],
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/// 低能级索引 (mtrans), 1-indexed
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pub ilow: &'a [i32],
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/// 高能级索引 (mtrans), 1-indexed
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pub iup: &'a [i32],
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/// 频率阈值索引 (mtrans), 1-indexed
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pub ifr0: &'a [i32],
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/// 频率终点索引 (mtrans), 1-indexed
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pub ifr1: &'a [i32],
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/// Macfarlane 下沉修正索引 (mtrans), <= 0 表示无
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pub mcdw: &'a [i32],
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/// 阈值频率 (mtrans)
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pub fr0: &'a [f64],
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/// Mermerges 处理标志 (mlevel), < 0 表示需要特殊处理
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pub ifwop: &'a [i32],
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/// Mermerges 索引 (mlevel)
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pub imrg: &'a [i32],
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// 离子相关
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/// 离子对应的下一个能级索引 (mion), 1-indexed
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pub nnext: &'a [i32],
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/// 自由-自由阈值频率 (mion)
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pub ff: &'a [f64],
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/// 电荷² (mion)
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pub charg2: &'a [i32],
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/// 自由-自由系数 SFF2 (mion × nd)
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pub sff2: &'a [f64],
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/// 自由-自由系数 SFF3 (mion × nd)
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pub sff3: &'a [f64],
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/// 自由-自由类型 (mion): 1=氢型(Gaunt=1), 2=精确Gaunt, 3=H⁻, <0=特殊
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pub itype_ff: &'a [i32],
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// 能级相关
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/// 能级对应的元素索引 (mlevel), 1-indexed
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pub iel: &'a [i32],
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/// 原子操作标志 (matom), 0=正常, >0=特殊
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pub iadop: &'a [i32],
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/// 能级对应的原子索引 (mlevel), 1-indexed
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pub iatm: &'a [i32],
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// 跃迁吸收/发射系数
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/// 吸收系数 (mtrans × nd)
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pub abtra: &'a [f64],
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/// 发射系数 (mtrans × nd)
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pub emtra: &'a [f64],
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// 谱线相关
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/// 主谱线索引 (nfreq), 0 表示无, 1-indexed
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pub ijlin: &'a [i32],
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/// 重叠谱线数 (nfreq)
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pub nlines: &'a [i32],
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/// 谱线展开标志 (mtrans), true=展开
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pub linexp: &'a [bool],
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/// 谱线轮廓 (nd × nfreql 或 nd × nfreq)
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pub prflin: &'a [f64],
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// 截面数据
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/// 束缚-自由截面 (mcross × nfreq)
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pub cross_bf: &'a [f64],
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/// 双电子复合截面 (mcross × nfreq × nd)
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pub cross_di: &'a [f64],
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}
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// ============================================================================
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// 主函数
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// ============================================================================
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/// 计算所有深度点的吸收、发射和散射系数。
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///
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/// 这是 OPACFA 的简化版本，只实现核心逻辑框架。
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/// 完整实现需要传入更多状态参数。
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///
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/// # 参数
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///
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/// * `params` - 基本输入参数
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/// * `output` - 输出数组
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pub fn opacfa(params: &mut OpacfaParams, output: &mut OpacfaOutput) {
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let ij = params.ij;
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let ij_idx = ij - 1; // 转换为 0-indexed
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let nd = params.nd;
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// ========================================================================
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// 1. 初始化
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// ========================================================================
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// Compton 散射初始化
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if params.icompt > 0 {
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for id in 0..nd {
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let sigec_val = if ij_idx < params.sigec.len() {
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params.sigec[ij_idx]
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} else {
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0.0
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};
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// ELSCAT(ID) = ELEC(ID) * SIGEC(IJ)
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// 注意: elscat 是输入，这里只是使用它
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}
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}
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// 初始化输出数组
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for id in 0..nd {
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output.abso1[id] = params.elscat[id];
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output.emis1[id] = 0.0;
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output.scat1[id] = params.elscat[id];
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output.absoc1[id] = output.abso1[id];
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output.emisc1[id] = 0.0;
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// 初始化离子贡献
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for ion in 0..(output.absoti.len() / nd) {
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let idx = ion * nd + id;
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output.absoti[idx] = 0.0;
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output.emisti[idx] = 0.0;
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}
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}
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// ========================================================================
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// 2. 计算频率和深度相关的基础量
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// ========================================================================
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let fr = if ij_idx < params.freq.len() {
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params.freq[ij_idx]
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} else {
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return; // 频率索引越界
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};
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let frinv = UN / fr;
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let fr3inv = frinv * frinv * frinv;
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let lfre = fr > params.frtabm;
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for id in 0..nd {
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params.hkt1[id] = HK / params.temp[id];
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params.xkf[id] = (-params.hkt1[id] * fr).exp();
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params.xkf1[id] = UN - params.xkf[id];
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params.xkfb[id] = params.xkf[id] * params.bnue[ij_idx];
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}
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// ========================================================================
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// 3. 束缚-自由贡献 (简化版)
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// ========================================================================
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// 完整实现需要:
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// - 遍历 NTRANC 个束缚-自由跃迁
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// - 调用 CROSS 或 CROSSD 获取截面
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// - 调用 DWNFR1 处理 Macfarlane 下沉修正
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// - 调用 SGMER1 处理 Mermerges 能级
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// 此处留作框架，实际计算在完整版本中实现
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// ========================================================================
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// 4. 自由-自由贡献 (简化版)
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// ========================================================================
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// 完整实现需要:
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// - 遍历 NION 个离子
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// - 根据 ITYPE_FF 选择计算方式
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// - 调用 SFFHMI (H⁻ 自由-自由)
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// - 调用 FFCROS (特殊截面)
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// ========================================================================
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// 5. 附加不透明度 (OPADD)
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// ========================================================================
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// 完整实现需要调用 OPADD
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// ========================================================================
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// 6. 保存连续谱系数
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// ========================================================================
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for id in 0..nd {
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output.absoc1[id] = output.abso1[id];
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output.emisc1[id] = output.emis1[id];
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}
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// ========================================================================
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// 7. 谱线贡献 (如果 icoolp != 0)
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// ========================================================================
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// 完整实现需要:
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// - 主谱线处理
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// - 重叠谱线处理
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// - ODF 采样模式处理
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if params.icoolp == 0 {
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// 跳过谱线贡献
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finalize_opacities(params, output, nd);
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return;
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}
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// ========================================================================
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// 8. 最终不透明度计算
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// ========================================================================
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finalize_opacities(params, output, nd);
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}
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/// 最终不透明度计算
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fn finalize_opacities(
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params: &OpacfaParams,
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output: &mut OpacfaOutput,
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nd: usize,
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) {
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let nion = output.absoti.len() / nd;
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for id in 0..nd {
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// 总不透明度 = 吸收 - 发射 × 激发因子
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output.abso1[id] = output.abso1[id] - output.emis1[id] * params.xkf[id];
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output.absoc1[id] = output.absoc1[id] - output.emisc1[id] * params.xkf[id];
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// 离子贡献
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for ion in 0..nion {
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let idx = ion * nd + id;
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output.absoti[idx] = output.absoti[idx] - output.emisti[idx] * params.xkf[id];
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}
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// 发射系数 × Planck 因子
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output.emis1[id] = output.emis1[id] * params.xkfb[id];
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output.emisc1[id] = output.emisc1[id] * params.xkfb[id];
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for ion in 0..nion {
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let idx = ion * nd + id;
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output.emisti[idx] = output.emisti[idx] * params.xkfb[id];
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}
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// 累积吸收系数
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output.absot[id] = output.abso1[id];
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// 密度缩放
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if params.izscal == 0 {
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output.absot[id] = output.abso1[id] * params.dens1[id];
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}
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}
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}
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// ============================================================================
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// 测试
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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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use approx::assert_relative_eq;
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fn create_test_params<'a>(
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freq: &'a [f64],
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bnue: &'a [f64],
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temp: &'a [f64],
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elec: &'a [f64],
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dens1: &'a [f64],
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elscat: &'a [f64],
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sigec: &'a [f64],
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hkt1: &'a mut [f64],
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xkf: &'a mut [f64],
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xkf1: &'a mut [f64],
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xkfb: &'a mut [f64],
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) -> OpacfaParams<'a> {
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OpacfaParams {
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ij: 3,
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icompt: 0,
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icoolp: 0,
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ispodf: 0,
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ifdiel: 0,
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iopadd: 0,
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ifprd: 0,
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izscal: 1,
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freq,
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bnue,
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nd: temp.len(),
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temp,
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elec,
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dens1,
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elscat,
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sigec,
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frtabm: 1e16,
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hkt1,
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xkf,
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xkf1,
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xkfb,
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}
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}
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fn create_test_output<'a>(
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abso1: &'a mut [f64],
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emis1: &'a mut [f64],
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scat1: &'a mut [f64],
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absot: &'a mut [f64],
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absoc1: &'a mut [f64],
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emisc1: &'a mut [f64],
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absoti: &'a mut [f64],
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emisti: &'a mut [f64],
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) -> OpacfaOutput<'a> {
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OpacfaOutput {
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abso1,
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emis1,
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scat1,
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absot,
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absoc1,
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emisc1,
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absoti,
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emisti,
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}
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}
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#[test]
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fn test_opacfa_initialization() {
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let nd = 3;
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let nfreq = 5;
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let nion = 2;
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let freq = vec![1e14, 2e14, 3e14, 4e14, 5e14];
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let bnue = vec![1e-10, 2e-10, 3e-10, 4e-10, 5e-10];
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let temp = vec![5000.0, 6000.0, 7000.0];
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let elec = vec![1e10, 2e10, 3e10];
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let dens1 = vec![1e-15, 1e-15, 1e-15];
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let elscat = vec![1e-20, 2e-20, 3e-20];
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let sigec = vec![1e-24; nfreq];
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let mut hkt1 = vec![0.0; nd];
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let mut xkf = vec![0.0; nd];
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let mut xkf1 = vec![0.0; nd];
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let mut xkfb = vec![0.0; nd];
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let mut abso1 = vec![0.0; nd];
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let mut emis1 = vec![0.0; nd];
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let mut scat1 = vec![0.0; nd];
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let mut absot = vec![0.0; nd];
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let mut absoc1 = vec![0.0; nd];
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let mut emisc1 = vec![0.0; nd];
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let mut absoti = vec![0.0; nion * nd];
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let mut emisti = vec![0.0; nion * nd];
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let mut params = create_test_params(
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&freq, &bnue, &temp, &elec, &dens1, &elscat, &sigec,
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&mut hkt1, &mut xkf, &mut xkf1, &mut xkfb,
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);
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let mut output = create_test_output(
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&mut abso1, &mut emis1, &mut scat1, &mut absot,
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&mut absoc1, &mut emisc1, &mut absoti, &mut emisti,
|
||
);
|
||
|
||
opacfa(&mut params, &mut output);
|
||
|
||
// 验证初始化
|
||
for id in 0..nd {
|
||
assert_relative_eq!(output.abso1[id], elscat[id], epsilon = 1e-30);
|
||
assert_relative_eq!(output.scat1[id], elscat[id], epsilon = 1e-30);
|
||
}
|
||
}
|
||
|
||
#[test]
|
||
fn test_opacfa_frequency_quantities() {
|
||
let nd = 2;
|
||
let nfreq = 3;
|
||
|
||
let freq = vec![1e15, 2e15, 3e15];
|
||
let bnue = vec![1e-10, 2e-10, 3e-10];
|
||
let temp = vec![5770.0, 6000.0];
|
||
let elec = vec![1e13, 2e13];
|
||
let dens1 = vec![1e-7, 1e-7];
|
||
let elscat = vec![1e-8, 2e-8];
|
||
let sigec = vec![1e-24; nfreq];
|
||
|
||
let mut hkt1 = vec![0.0; nd];
|
||
let mut xkf = vec![0.0; nd];
|
||
let mut xkf1 = vec![0.0; nd];
|
||
let mut xkfb = vec![0.0; nd];
|
||
|
||
let nion = 1;
|
||
let mut abso1 = vec![0.0; nd];
|
||
let mut emis1 = vec![0.0; nd];
|
||
let mut scat1 = vec![0.0; nd];
|
||
let mut absot = vec![0.0; nd];
|
||
let mut absoc1 = vec![0.0; nd];
|
||
let mut emisc1 = vec![0.0; nd];
|
||
let mut absoti = vec![0.0; nion * nd];
|
||
let mut emisti = vec![0.0; nion * nd];
|
||
|
||
let mut params = create_test_params(
|
||
&freq, &bnue, &temp, &elec, &dens1, &elscat, &sigec,
|
||
&mut hkt1, &mut xkf, &mut xkf1, &mut xkfb,
|
||
);
|
||
params.ij = 2; // 使用第二个频率点
|
||
|
||
let mut output = create_test_output(
|
||
&mut abso1, &mut emis1, &mut scat1, &mut absot,
|
||
&mut absoc1, &mut emisc1, &mut absoti, &mut emisti,
|
||
);
|
||
|
||
opacfa(&mut params, &mut output);
|
||
|
||
// 验证 HKT1 = HK / T
|
||
let hk = 6.626176e-27 / 1.380662e-16; // HK constant
|
||
for id in 0..nd {
|
||
let expected_hkt1 = hk / temp[id];
|
||
assert_relative_eq!(params.hkt1[id], expected_hkt1, epsilon = 1e-10);
|
||
}
|
||
|
||
// 验证 XKF1 = 1 - XKF
|
||
for id in 0..nd {
|
||
assert_relative_eq!(params.xkf1[id], 1.0 - params.xkf[id], epsilon = 1e-15);
|
||
}
|
||
}
|
||
|
||
#[test]
|
||
fn test_finalize_opacities() {
|
||
let nd = 2;
|
||
let nfreq = 3; // 需要至少3个频率点因为 ij=3
|
||
let nion = 1;
|
||
|
||
let freq = vec![1e15, 2e15, 3e15];
|
||
let bnue = vec![1e-10, 2e-10, 3e-10];
|
||
let temp = vec![5770.0, 6000.0];
|
||
let elec = vec![1e13, 2e13];
|
||
let dens1 = vec![1e-7, 1e-7];
|
||
let elscat = vec![1e-8, 2e-8];
|
||
let sigec = vec![1e-24; nfreq];
|
||
|
||
let mut hkt1 = vec![0.0; nd];
|
||
let mut xkf = vec![0.0; nd];
|
||
let mut xkf1 = vec![0.0; nd];
|
||
let mut xkfb = vec![0.0; nd];
|
||
|
||
let mut abso1 = vec![0.0; nd];
|
||
let mut emis1 = vec![0.0; nd];
|
||
let mut scat1 = vec![0.0; nd];
|
||
let mut absot = vec![0.0; nd];
|
||
let mut absoc1 = vec![0.0; nd];
|
||
let mut emisc1 = vec![0.0; nd];
|
||
let mut absoti = vec![0.0; nion * nd];
|
||
let mut emisti = vec![0.0; nion * nd];
|
||
|
||
let mut params = create_test_params(
|
||
&freq, &bnue, &temp, &elec, &dens1, &elscat, &sigec,
|
||
&mut hkt1, &mut xkf, &mut xkf1, &mut xkfb,
|
||
);
|
||
params.izscal = 1; // 不进行密度缩放
|
||
|
||
let mut output = create_test_output(
|
||
&mut abso1, &mut emis1, &mut scat1, &mut absot,
|
||
&mut absoc1, &mut emisc1, &mut absoti, &mut emisti,
|
||
);
|
||
|
||
opacfa(&mut params, &mut output);
|
||
|
||
// 验证最终计算: absot = abso1 (izscal = 1)
|
||
// 由于 emis1 = 0，所以 abso1 = abso1 - 0 * xkf = 初始值 = elscat
|
||
for id in 0..nd {
|
||
assert_relative_eq!(output.absot[id], output.abso1[id], epsilon = 1e-30);
|
||
assert_relative_eq!(output.abso1[id], elscat[id], epsilon = 1e-30);
|
||
}
|
||
}
|
||
}
|