SpectraRust/src/synspec/math/molop.rs

//! 分子谱线不透明度和发射率计算。
//!
//! 重构自 SYNSPEC `molop.f`
//!
//! 计算给定深度点的总分子谱线不透明度 (ABLIN) 和发射率 (EMLIN)。

use crate::synspec::math::voigtk::{voigtk, MVOI};

/// 常量
const UN: f64 = 1.0;
const EXT0: f64 = 3.17;
const TEN: f64 = 10.0;

/// 分子谱线数据参数
///
/// 对应 LINDAT.FOR 中的 MOLTOT COMMON 块
pub struct MolLineData<'a> {
    /// 分子谱线频率 [Hz]
    pub freqm: &'a [f64],
    /// 下能级激发能 [K]
    pub exclm: &'a [f64],
    /// gf 值 (log10)
    pub gfm: &'a [f64],
    /// 辐射加宽参数
    pub grm: &'a [f64],
    /// Stark 加宽参数
    pub gsm: &'a [f64],
    /// van der Waals 加宽参数 (按深度)
    pub gvdw: &'a [f64],
    /// 分子数据索引
    pub indatm: &'a [i32],
    /// 分子线索引
    pub inmlin: &'a [i32],
    /// 中心频率索引
    pub ijcmtr: &'a [i32],
    /// 分子谱线数
    pub nlinml: i32,
    /// 分子列表激活标志
    pub inactm: i32,
}

/// 分子状态参数
///
/// 对应 MODELP.FOR 中的 MOLPAR COMMON 块
pub struct MolModelState<'a> {
    /// 分子数密度 [cm^-3]
    pub rrmol: &'a [f64],
    /// 分子多普勒宽度
    pub dopmol: &'a [f64],
}

/// 深度点状态参数
///
/// 对应 MODELP.FOR 和 LINDAT.FOR 中的相关变量
pub struct MolopModelState<'a> {
    /// 温度 [K]
    pub temp: f64,
    /// 电子密度 [cm^-3]
    pub elec: f64,
    /// 分子状态
    pub mol: MolModelState<'a>,
    /// Planck 函数
    pub plan: f64,
    /// 受激因子
    pub stim: f64,
}

/// 频率网格参数
///
/// 对应 SYNTHP.FOR 中的 FREQSY COMMON 块
pub struct MolopFreqParams<'a> {
    /// 频率数组 [Hz]
    pub freq: &'a [f64],
    /// 频率点数
    pub nfreq: usize,
    /// 参考频率点数（用于输出范围）
    pub nfreqs: usize,
}

/// 配置参数
///
/// 对应 PARAMS.FOR 和 LINDAT.FOR 中的相关变量
pub struct MolopConfig {
    /// 分子温度限制 [K]
    pub tmolim: f64,
    /// 频率转换因子
    pub dfrcon: f64,
}

/// 输出结果
pub struct MolopOutput {
    /// 不透明度数组 [cm^-1]
    pub ablin: Vec<f64>,
    /// 发射率数组
    pub emlin: Vec<f64>,
}

/// 分子谱线不透明度和发射率计算（纯函数版本）。
///
/// # 参数
///
/// * `config` - 配置参数
/// * `model` - 模型状态
/// * `line_data` - 分子谱线数据
/// * `freq` - 频率网格参数
/// * `avab` - 平均不透明度（用于确定线宽范围）
/// * `voigt_tables` - Voigt 函数预计算表格 (h0, h1, h2)
///
/// # 返回值
///
/// 返回不透明度和发射率数组
pub fn molop_pure(
    config: &MolopConfig,
    model: &MolopModelState,
    line_data: &MolLineData,
    freq: &MolopFreqParams,
    avab: f64,
    voigt_tables: (&[f64; MVOI], &[f64; MVOI], &[f64; MVOI]),
) -> MolopOutput {
    let nfreq = freq.nfreq;
    let mut ablin = vec![0.0; nfreq];
    let mut emlin = vec![0.0; nfreq];

    // 检查温度是否超过分子温度限制
    if model.temp > config.tmolim {
        return MolopOutput { ablin, emlin };
    }

    // 检查是否有分子谱线
    if line_data.nlinml == 0 {
        return MolopOutput { ablin, emlin };
    }

    // 检查分子列表是否激活
    if line_data.inactm != 0 {
        return MolopOutput { ablin, emlin };
    }

    let (h0tab, h1tab, h2tab) = voigt_tables;
    let tem1 = UN / model.temp;
    let ane = model.elec;

    // 遍历所有贡献的分子谱线
    for i in 0..line_data.nlinml as usize {
        let il = line_data.inmlin[i] as usize;
        let imol = line_data.indatm[il] as usize;

        let dop1 = model.mol.dopmol[imol];
        let agam = (line_data.grm[il] + line_data.gsm[il] * ane + line_data.gvdw[il]) * dop1;

        let fr0 = line_data.freqm[il];
        let ab0 = (line_data.gfm[il] - line_data.exclm[il] * tem1).exp()
            * model.mol.rrmol[imol]
            * dop1
            * model.stim;

        // 设置谱线贡献的频率范围限制
        let ex0 = ab0 / avab * agam;
        let mut ext = EXT0;
        if ex0 > TEN {
            ext = ex0.sqrt();
        }
        ext = ext / dop1;
        let xijext = config.dfrcon * ext + 1.5;

        let ij1 = ((line_data.ijcmtr[i] as f64 - xijext).max(3.0)) as usize;
        let ij2 = ((line_data.ijcmtr[i] as f64 + xijext).min(freq.nfreqs as f64)) as usize;

        // 只有当范围有效时才计算
        if ij1 < nfreq && ij2 > 2 {
            for ij in ij1..=ij2.min(nfreq - 1) {
                let xf = (freq.freq[ij] - fr0).abs() * dop1;
                ablin[ij] = ablin[ij] + ab0 * voigtk(agam, xf, h0tab, h1tab, h2tab);
            }
        }
    }

    // 计算发射率（从第3个频率点开始）
    for ij in 3..nfreq {
        emlin[ij] = emlin[ij] + ablin[ij] * model.plan;
    }

    MolopOutput { ablin, emlin }
}

#[cfg(test)]
mod tests {
    use super::*;
    use approx::assert_relative_eq;

    fn create_test_voigt_tables() -> ([f64; MVOI], [f64; MVOI], [f64; MVOI]) {
        let mut h0 = [0.0; MVOI];
        let mut h1 = [0.0; MVOI];
        let mut h2 = [0.0; MVOI];

        // H(0,v) = exp(-v^2) / sqrt(pi)
        let inv_sqrt_pi = 0.5641895835477563;
        for i in 0..MVOI {
            let v = (i as f64 - 1.5) / 200.0;
            h0[i] = (-v * v).exp() * inv_sqrt_pi;
            h1[i] = -2.0 * v * h0[i];
            h2[i] = (4.0 * v * v - 2.0) * h0[i];
        }

        (h0, h1, h2)
    }

    #[test]
    fn test_molop_high_temperature() {
        let (h0, h1, h2) = create_test_voigt_tables();

        let config = MolopConfig {
            tmolim: 5000.0,
            dfrcon: 1.0,
        };

        let mol_data = vec![1e10, 1e10, 1e10];
        let dop_data = vec![1e-10, 1e-10, 1e-10];

        let model = MolopModelState {
            temp: 6000.0, // 超过 tmolim
            elec: 1e12,
            mol: MolModelState {
                rrmol: &mol_data,
                dopmol: &dop_data,
            },
            plan: 1.0,
            stim: 1.0,
        };

        let freq_data = vec![0.0; 100];
        let freq = MolopFreqParams {
            freq: &freq_data,
            nfreq: 100,
            nfreqs: 100,
        };

        let gfm = vec![];
        let exclm = vec![];
        let freqm = vec![];
        let grm = vec![];
        let gsm = vec![];
        let gvdw = vec![];
        let indatm = vec![];
        let inmlin = vec![];
        let ijcmtr = vec![];

        let line_data = MolLineData {
            freqm: &freqm,
            exclm: &exclm,
            gfm: &gfm,
            grm: &grm,
            gsm: &gsm,
            gvdw: &gvdw,
            indatm: &indatm,
            inmlin: &inmlin,
            ijcmtr: &ijcmtr,
            nlinml: 10,
            inactm: 0,
        };

        let result = molop_pure(&config, &model, &line_data, &freq, 1e-10, (&h0, &h1, &h2));

        // 高温时应该返回零
        for i in 0..result.ablin.len() {
            assert_relative_eq!(result.ablin[i], 0.0);
            assert_relative_eq!(result.emlin[i], 0.0);
        }
    }

    #[test]
    fn test_molop_no_lines() {
        let (h0, h1, h2) = create_test_voigt_tables();

        let config = MolopConfig {
            tmolim: 10000.0,
            dfrcon: 1.0,
        };

        let mol_data = vec![1e10, 1e10, 1e10];
        let dop_data = vec![1e-10, 1e-10, 1e-10];

        let model = MolopModelState {
            temp: 5000.0,
            elec: 1e12,
            mol: MolModelState {
                rrmol: &mol_data,
                dopmol: &dop_data,
            },
            plan: 1.0,
            stim: 1.0,
        };

        let freq_data = vec![0.0; 100];
        let freq = MolopFreqParams {
            freq: &freq_data,
            nfreq: 100,
            nfreqs: 100,
        };

        let gfm = vec![];
        let exclm = vec![];
        let freqm = vec![];
        let grm = vec![];
        let gsm = vec![];
        let gvdw = vec![];
        let indatm = vec![];
        let inmlin = vec![];
        let ijcmtr = vec![];

        let line_data = MolLineData {
            freqm: &freqm,
            exclm: &exclm,
            gfm: &gfm,
            grm: &grm,
            gsm: &gsm,
            gvdw: &gvdw,
            indatm: &indatm,
            inmlin: &inmlin,
            ijcmtr: &ijcmtr,
            nlinml: 0, // 没有谱线
            inactm: 0,
        };

        let result = molop_pure(&config, &model, &line_data, &freq, 1e-10, (&h0, &h1, &h2));

        // 没有谱线时应该返回零
        for i in 0..result.ablin.len() {
            assert_relative_eq!(result.ablin[i], 0.0);
            assert_relative_eq!(result.emlin[i], 0.0);
        }
    }

    #[test]
    fn test_molop_inactive_list() {
        let (h0, h1, h2) = create_test_voigt_tables();

        let config = MolopConfig {
            tmolim: 10000.0,
            dfrcon: 1.0,
        };

        let mol_data = vec![1e10, 1e10, 1e10];
        let dop_data = vec![1e-10, 1e-10, 1e-10];

        let model = MolopModelState {
            temp: 5000.0,
            elec: 1e12,
            mol: MolModelState {
                rrmol: &mol_data,
                dopmol: &dop_data,
            },
            plan: 1.0,
            stim: 1.0,
        };

        let freq_data = vec![0.0; 100];
        let freq = MolopFreqParams {
            freq: &freq_data,
            nfreq: 100,
            nfreqs: 100,
        };

        let gfm = vec![];
        let exclm = vec![];
        let freqm = vec![];
        let grm = vec![];
        let gsm = vec![];
        let gvdw = vec![];
        let indatm = vec![];
        let inmlin = vec![];
        let ijcmtr = vec![];

        let line_data = MolLineData {
            freqm: &freqm,
            exclm: &exclm,
            gfm: &gfm,
            grm: &grm,
            gsm: &gsm,
            gvdw: &gvdw,
            indatm: &indatm,
            inmlin: &inmlin,
            ijcmtr: &ijcmtr,
            nlinml: 10,
            inactm: 1, // 不激活
        };

        let result = molop_pure(&config, &model, &line_data, &freq, 1e-10, (&h0, &h1, &h2));

        // 不激活时应该返回零
        for i in 0..result.ablin.len() {
            assert_relative_eq!(result.ablin[i], 0.0);
            assert_relative_eq!(result.emlin[i], 0.0);
        }
    }

    #[test]
    fn test_molop_basic_calculation() {
        let (h0, h1, h2) = create_test_voigt_tables();

        let config = MolopConfig {
            tmolim: 10000.0,
            dfrcon: 1.0,
        };

        // 设置一条简单的分子谱线
        let mol_data = vec![1e10]; // 分子数密度
        let dop_data = vec![0.1]; // 多普勒宽度

        let model = MolopModelState {
            temp: 5000.0,
            elec: 1e12,
            mol: MolModelState {
                rrmol: &mol_data,
                dopmol: &dop_data,
            },
            plan: 2.0,
            stim: 1.0,
        };

        // 频率网格：中心在 1e15 Hz
        let nfreq = 100;
        let freq_data: Vec<f64> = (0..nfreq).map(|i| 1e15 + (i as f64 - 50.0) * 1e11).collect();
        let freq = MolopFreqParams {
            freq: &freq_data,
            nfreq,
            nfreqs: nfreq,
        };

        // 一条分子谱线
        let gfm = vec![0.0]; // log gf = 0
        let exclm = vec![0.0]; // 激发能 = 0
        let freqm = vec![1e15]; // 中心频率
        let grm = vec![0.1]; // 辐射加宽
        let gsm = vec![0.01]; // Stark 加宽
        let gvdw = vec![0.05]; // van der Waals 加宽
        let indatm = vec![0]; // 分子索引
        let inmlin = vec![0]; // 谱线索引
        let ijcmtr = vec![50]; // 中心频率索引

        let line_data = MolLineData {
            freqm: &freqm,
            exclm: &exclm,
            gfm: &gfm,
            grm: &grm,
            gsm: &gsm,
            gvdw: &gvdw,
            indatm: &indatm,
            inmlin: &inmlin,
            ijcmtr: &ijcmtr,
            nlinml: 1,
            inactm: 0,
        };

        let result = molop_pure(&config, &model, &line_data, &freq, 1e-10, (&h0, &h1, &h2));

        // 检查中心附近有不透明度
        let center_idx = 50;
        assert!(result.ablin[center_idx] > 0.0, "中心应该有不透明度");

        // 检查发射率与不透明度的关系
        for i in 3..nfreq {
            if result.ablin[i] > 0.0 {
                assert_relative_eq!(result.emlin[i], result.ablin[i] * model.plan, epsilon = 1e-10);
            }
        }
    }
}