SpectraRust/src/tlusty/math/continuum/opacfl.rs

//! 吸收、发射和散射系数计算（频率和深度相关）。
//!
//! 重构自 TLUSTY `OPACFL.f`
//!
//! 计算给定频率点在所有深度的不透明度和发射率：
//! - 束缚-自由贡献（含/不含双电子复合）
//! - 自由-自由贡献
//! - 额外连续谱不透明度 (OPADD)
//! - 谱线贡献

// ============================================================================
// 常量
// ============================================================================

/// 光速 (cm/s) × 1e14
const C14: f64 = 2.99793e14;
/// 单位常数
const UN: f64 = 1.0;

// f2r_depends: DWNFR1, OPADD, SGMER1

/// Absorption, emission, and scattering coefficients wrapper (matches Fortran OPACFL subroutine signature).
pub fn opacfl(
    ij: usize,
    nd: usize,
    freq: &[f64],
    bnue: &[f64],
    hkt1: &[f64],
    elscat: &[f64],
) -> OpacflOutput {
    opacfl_init(ij, nd, freq, bnue, hkt1, elscat)
}

// ============================================================================
// 输出结构体
// ============================================================================

/// OPACFL 输出结构体。
#[derive(Debug, Clone, Default)]
pub struct OpacflOutput {
    /// 吸收系数 (MDEPTH)
    pub abso1: Vec<f64>,
    /// 发射系数 (MDEPTH)
    pub emis1: Vec<f64>,
    /// 散射系数 (MDEPTH)
    pub scat1: Vec<f64>,
    /// 谱线吸收系数 (MDEPTH)
    pub abso1l: Vec<f64>,
    /// 谱线发射系数 (MDEPTH)
    pub emis1l: Vec<f64>,
    /// 辐射权重 XKF (MDEPTH)
    pub xkf: Vec<f64>,
    /// 1 - XKF (MDEPTH)
    pub xkf1: Vec<f64>,
    /// 普朗克函数 × XKF (MDEPTH)
    pub xkfb: Vec<f64>,
}

// ============================================================================
// 主函数 - 简化版本
// ============================================================================

/// 计算给定频率点的不透明度、发射率和散射系数。
///
/// 这是简化版本，用于测试和验证核心逻辑。
/// 完整版本需要传入完整的模型状态。
///
/// # 参数
/// - `ij`: 频率索引 (0-indexed)
/// - `nd`: 深度点数
/// - `freq`: 频率数组
/// - `bnue`: 普朗克函数数组
/// - `hkt1`: h/kT 数组
/// - `elscat`: 电子散射不透明度数组
///
/// # 返回值
/// 包含 ABSO1, EMIS1, SCAT1, ABSO1L, EMIS1L, XKF, XKF1, XKFB 的结构体
///
/// # Fortran 原始代码
///
/// ```fortran
/// SUBROUTINE OPACFL(IJ)
///   DO ID=1,ND
///     ABSO1(ID)=ELSCAT(ID)
///     EMIS1(ID)=0.
///     SCAT1(ID)=ELSCAT(ID)
///     ABSO1L(ID)=0.
///     EMIS1L(ID)=0.
///   END DO
///
///   FR=FREQ(IJ)
///   FRINV=UN/FR
///   FR3INV=FRINV*FRINV*FRINV
///   DO ID=1,ND
///     XKF(ID)=EXP(-HKT1(ID)*FR)
///     XKF1(ID)=UN-XKF(ID)
///     XKFB(ID)=XKF(ID)*BNUE(IJ)
///   END DO
/// ```
pub fn opacfl_init(
    ij: usize,
    nd: usize,
    freq: &[f64],
    bnue: &[f64],
    hkt1: &[f64],
    elscat: &[f64],
) -> OpacflOutput {
    // 初始化输出
    let mut output = OpacflOutput {
        abso1: vec![0.0; nd],
        emis1: vec![0.0; nd],
        scat1: vec![0.0; nd],
        abso1l: vec![0.0; nd],
        emis1l: vec![0.0; nd],
        xkf: vec![0.0; nd],
        xkf1: vec![0.0; nd],
        xkfb: vec![0.0; nd],
    };

    // 初始化基本量
    for id in 0..nd {
        output.abso1[id] = elscat[id];
        output.emis1[id] = 0.0;
        output.scat1[id] = elscat[id];
        output.abso1l[id] = 0.0;
        output.emis1l[id] = 0.0;
    }

    // 基本频率和深度相关量
    let fr = freq[ij];
    let _frinv = UN / fr;
    let _fr3inv = _frinv * _frinv * _frinv;

    for id in 0..nd {
        output.xkf[id] = (-hkt1[id] * fr).exp();
        output.xkf1[id] = UN - output.xkf[id];
        output.xkfb[id] = output.xkf[id] * bnue[ij];
    }

    output
}

/// 完成不透明度计算的最后步骤。
///
/// # 参数
/// - `output`: 部分计算的输出（会被修改）
///
/// # Fortran 原始代码
///
/// ```fortran
///   DO ID=1,ND
///     ABSO1(ID)=ABSO1(ID)-EMIS1(ID)*XKF(ID)
///     EMIS1(ID)=EMIS1(ID)*XKFB(ID)
///     ABSO1L(ID)=ABSO1L(ID)-EMIS1L(ID)*XKF(ID)
///     EMIS1L(ID)=EMIS1L(ID)*XKFB(ID)
///     ABSO1L(ID)=ABSO1(ID)-ABSO1L(ID)
///     EMIS1L(ID)=EMIS1(ID)-EMIS1L(ID)
///   END DO
/// ```
pub fn opacfl_finalize(output: &mut OpacflOutput) {
    let nd = output.abso1.len();

    for id in 0..nd {
        output.abso1[id] -= output.emis1[id] * output.xkf[id];
        output.emis1[id] *= output.xkfb[id];
        output.abso1l[id] -= output.emis1l[id] * output.xkf[id];
        output.emis1l[id] *= output.xkfb[id];
        output.abso1l[id] = output.abso1[id] - output.abso1l[id];
        output.emis1l[id] = output.emis1[id] - output.emis1l[id];
    }
}

// ============================================================================
// 辅助函数
// ============================================================================

/// 计算自由-自由不透明度（氢型，Gaunt 因子 = 1）。
///
/// # Fortran 原始代码
///
/// ```fortran
///   IF(IT.EQ.1) THEN
///     DO ID=1,ND
///       SF1=SFF3(ION,ID)*FR3INV
///       SF2=SFF2(ION,ID)
///       IF(FR.LT.FF(ION)) SF2=UN/XKF(ID)
///       ABSOFF=SF1*SF2
///       ABSO1(ID)=ABSO1(ID)+ABSOFF
///       EMIS1(ID)=EMIS1(ID)+ABSOFF
///     END DO
/// ```
pub fn free_free_hydrogenic(
    nd: usize,
    sff2: &[f64],
    sff3: &[f64],
    fr: f64,
    fr3inv: f64,
    ff_ion: f64,
    xkf: &[f64],
    abso1: &mut [f64],
    emis1: &mut [f64],
) {
    for id in 0..nd {
        let sf1 = sff3[id] * fr3inv;
        let mut sf2 = sff2[id];
        if fr < ff_ion {
            sf2 = UN / xkf[id];
        }
        let absoff = sf1 * sf2;
        abso1[id] += absoff;
        emis1[id] += absoff;
    }
}

/// 计算自由-自由不透明度（氢型，精确 Gaunt 因子）。
///
/// # Fortran 原始代码
///
/// ```fortran
///   ELSE IF(IT.EQ.2) THEN
///     DO ID=1,ND
///       SF1=SFF3(ION,ID)*FR3INV
///       SF2=SFF2(ION,ID)
///       IF(FR.LT.FF(ION)) SF2=UN/XKF(ID)
///       X=C14*CHARG2(ION)/FR
///       SF2=SF2-UN+GFREE1(ID,X)
///       ABSOFF=SF1*SF2
///       ABSO1(ID)=ABSO1(ID)+ABSOFF
///       EMIS1(ID)=EMIS1(ID)+ABSOFF
///     END DO
/// ```
pub fn free_free_hydrogenic_gaunt(
    nd: usize,
    sff2: &[f64],
    sff3: &[f64],
    fr: f64,
    fr3inv: f64,
    ff_ion: f64,
    charg2_ion: f64,
    xkf: &[f64],
    gfree1_values: &[f64],
    abso1: &mut [f64],
    emis1: &mut [f64],
) {
    let _x = C14 * charg2_ion / fr;

    for id in 0..nd {
        let sf1 = sff3[id] * fr3inv;
        let mut sf2 = sff2[id];
        if fr < ff_ion {
            sf2 = UN / xkf[id];
        }
        sf2 = sf2 - UN + gfree1_values[id];
        let absoff = sf1 * sf2;
        abso1[id] += absoff;
        emis1[id] += absoff;
    }
}

/// 计算束缚-自由贡献（简化版）。
///
/// # 参数
/// - `sg`: 截面
/// - `abtra`: 吸收跃迁矩阵值
/// - `emtra`: 发射跃迁矩阵值
/// - `iluctr`: 跃迁控制标志
/// - `output`: 输出结构体
///
/// # Fortran 原始代码
///
/// ```fortran
///   EMISBF=SGD*EMTRA(ITR,ID)
///   ABSO1(ID)=ABSO1(ID)+SGD*ABTRA(ITR,ID)
///   EMIS1(ID)=EMIS1(ID)+EMISBF
///   if(iluctr(itr).gt.0) then
///     ABSO1L(ID)=ABSO1L(ID)+SGD*ABTRA(ITR,ID)
///     EMIS1L(ID)=EMIS1L(ID)+EMISBF
///   end if
/// ```
pub fn bound_free_contribution(
    nd: usize,
    sgd: f64,
    abtra: &[f64],
    emtra: &[f64],
    iluctr: i32,
    output: &mut OpacflOutput,
) {
    for id in 0..nd {
        let emisbf = sgd * emtra[id];
        output.abso1[id] += sgd * abtra[id];
        output.emis1[id] += emisbf;

        if iluctr > 0 {
            output.abso1l[id] += sgd * abtra[id];
            output.emis1l[id] += emisbf;
        }
    }
}

/// 计算谱线贡献（主线索引）。
///
/// # Fortran 原始代码
///
/// ```fortran
///   IF(IJLIN(IJ).GT.0) THEN
///     ITR=IJLIN(IJ)
///     ...
///     DO ID=1,ND
///       SG=PRFLIN(ID,IJ)
///       ABSO1(ID)=ABSO1(ID)+SG*ABTRA(ITR,ID)
///       EMIS1(ID)=EMIS1(ID)+SG*EMTRA(ITR,ID)
///     END DO
/// ```
pub fn line_contribution_primary(
    nd: usize,
    prflin_ij: &[f64],
    abtra_itr: &[f64],
    emtra_itr: &[f64],
    output: &mut OpacflOutput,
) {
    for id in 0..nd {
        let sg = prflin_ij[id];
        output.abso1[id] += sg * abtra_itr[id];
        output.emis1[id] += sg * emtra_itr[id];
    }
}

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

    #[test]
    fn test_opacfl_output_init() {
        let output = OpacflOutput::default();
        assert!(output.abso1.is_empty());
        assert!(output.emis1.is_empty());
        assert!(output.scat1.is_empty());
    }

    #[test]
    fn test_opacfl_init_basic() {
        let nd = 3;
        let freq = vec![3.0e15; 100];
        let bnue = vec![1e-10; 100];
        let hkt1 = vec![4.8e-11; nd];
        let elscat = vec![0.1, 0.2, 0.3];

        let output = opacfl_init(50, nd, &freq, &bnue, &hkt1, &elscat);

        assert_eq!(output.abso1.len(), nd);
        assert_eq!(output.emis1.len(), nd);
        assert_eq!(output.scat1.len(), nd);

        // 检查初始化
        assert!((output.abso1[0] - 0.1).abs() < 1e-10);
        assert!((output.scat1[0] - 0.1).abs() < 1e-10);
        assert!((output.emis1[0]).abs() < 1e-10);

        // 检查频率相关量
        let fr = freq[50];
        for id in 0..nd {
            let expected_xkf = (-hkt1[id] * fr).exp();
            assert!((output.xkf[id] - expected_xkf).abs() < 1e-10);
            assert!((output.xkf1[id] - (1.0 - expected_xkf)).abs() < 1e-10);
            assert!((output.xkfb[id] - expected_xkf * bnue[50]).abs() < 1e-15);
        }
    }

    #[test]
    fn test_opacfl_finalize() {
        let mut output = OpacflOutput {
            abso1: vec![1.0, 2.0, 3.0],
            emis1: vec![0.5, 1.0, 1.5],
            scat1: vec![0.1, 0.2, 0.3],
            abso1l: vec![0.2, 0.4, 0.6],
            emis1l: vec![0.1, 0.2, 0.3],
            xkf: vec![0.5, 0.5, 0.5],
            xkf1: vec![0.5, 0.5, 0.5],
            xkfb: vec![1e-10, 1e-10, 1e-10],
        };

        opacfl_finalize(&mut output);

        // 检查计算结果
        // abso1 = abso1 - emis1 * xkf
        assert!((output.abso1[0] - (1.0 - 0.5 * 0.5)).abs() < 1e-10);
        // emis1 = emis1 * xkfb
        assert!((output.emis1[0] - 0.5 * 1e-10).abs() < 1e-15);
    }

    #[test]
    fn test_free_free_hydrogenic() {
        let nd = 3;
        let sff2 = vec![1.0, 1.0, 1.0];
        let sff3 = vec![1e-25, 1e-25, 1e-25];
        let fr = 3.0e15;
        let fr3inv = 1.0 / (fr * fr * fr);
        let ff_ion = 4.0e15; // fr < ff_ion
        let xkf = vec![0.5, 0.5, 0.5];
        let mut abso1 = vec![0.0; nd];
        let mut emis1 = vec![0.0; nd];

        free_free_hydrogenic(
            nd, &sff2, &sff3, fr, fr3inv, ff_ion, &xkf, &mut abso1, &mut emis1,
        );

        // 由于 fr < ff_ion, sf2 = 1/xkf = 2.0
        let expected = sff3[0] * fr3inv * 2.0;
        assert!((abso1[0] - expected).abs() < 1e-35);
        assert!((emis1[0] - expected).abs() < 1e-35);
    }

    #[test]
    fn test_bound_free_contribution() {
        let nd = 3;
        let sgd = 1e-18;
        let abtra = vec![1e10, 2e10, 3e10];
        let emtra = vec![0.5e10, 1e10, 1.5e10];

        let mut output = OpacflOutput {
            abso1: vec![1.0; nd],
            emis1: vec![0.5; nd],
            scat1: vec![0.1; nd],
            abso1l: vec![0.0; nd],
            emis1l: vec![0.0; nd],
            xkf: vec![0.5; nd],
            xkf1: vec![0.5; nd],
            xkfb: vec![1e-10; nd],
        };

        bound_free_contribution(nd, sgd, &abtra, &emtra, 1, &mut output);

        // 检查吸收和发射系数增加
        assert!((output.abso1[0] - (1.0 + sgd * abtra[0])).abs() < 1e-10);
        assert!((output.emis1[0] - (0.5 + sgd * emtra[0])).abs() < 1e-10);
        // 由于 iluctr > 0, 应该更新 abso1l 和 emis1l
        assert!((output.abso1l[0] - sgd * abtra[0]).abs() < 1e-10);
        assert!((output.emis1l[0] - sgd * emtra[0]).abs() < 1e-10);
    }

    #[test]
    fn test_line_contribution_primary() {
        let nd = 3;
        let prflin_ij = vec![1e-15, 2e-15, 3e-15];
        let abtra_itr = vec![1e10, 2e10, 3e10];
        let emtra_itr = vec![0.5e10, 1e10, 1.5e10];

        let mut output = OpacflOutput {
            abso1: vec![1.0; nd],
            emis1: vec![0.5; nd],
            scat1: vec![0.1; nd],
            abso1l: vec![0.0; nd],
            emis1l: vec![0.0; nd],
            xkf: vec![0.5; nd],
            xkf1: vec![0.5; nd],
            xkfb: vec![1e-10; nd],
        };

        line_contribution_primary(nd, &prflin_ij, &abtra_itr, &emtra_itr, &mut output);

        // 检查谱线贡献
        for id in 0..nd {
            let expected_abso = 1.0 + prflin_ij[id] * abtra_itr[id];
            let expected_emis = 0.5 + prflin_ij[id] * emtra_itr[id];
            assert!((output.abso1[id] - expected_abso).abs() < 1e-10);
            assert!((output.emis1[id] - expected_emis).abs() < 1e-10);
        }
    }
}