SpectraRust/src/tlusty/math/alisk1.rs

//! ALI (加速 Lambda 迭代) Kantorovich 迭代简化版本。
//!
//! 重构自 TLUSTY `alisk1.f`
//!
//! # 功能
//!
//! 简化版 ALIST1，用于 Kantorovich 迭代。
//! 计算所有必要的 ALI 参数和辐射跃迁率。
//!
//! # 算法
//!
//! 1. 初始化速率和其他量
//! 2. 确定是否计算 Rosseland 平均不透明度
//! 3. 遍历所有频率点：
//!    - 计算不透明度 (OPACF1)
//!    - 求解辐射转移方程 (RTEFR1)
//!    - 计算 ALI 系数 (ALIFRK)
//!    - 可选：计算 Rosseland 贡献 (ROSSTD)
//!    - 处理连续谱跃迁
//!    - 处理线跃迁
//! 4. 后处理：乘以频率无关常数
//! 5. 辐射压力计算
//! 6. Rosseland 平均不透明度

use crate::tlusty::state::constants::{MDEPTH, MFREQ, MTRANS, UN, HK, PCK};

// ============================================================================
// 配置结构体
// ============================================================================

/// ALISK1 配置参数。
#[derive(Debug, Clone)]
pub struct Alisk1Config {
    /// 深度修正数（负值表示不计算 Rosseland）
    pub ndre: i32,
    /// 当前迭代次数
    pub iter: i32,
    /// 最终迭代标志
    pub lfin: bool,
    /// 混合参数 (>0 强制计算 Rosseland)
    pub hmix0: f64,
    /// 不透明度表格标志 (<0 跳过跃迁处理)
    pub ioptab: i32,
    /// 盘模式标志
    pub idisk: i32,
}

impl Default for Alisk1Config {
    fn default() -> Self {
        Self {
            ndre: 0,
            iter: 1,
            lfin: false,
            hmix0: 0.0,
            ioptab: 0,
            idisk: 0,
        }
    }
}

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

/// ALISK1 频率相关参数。
pub struct Alisk1FreqParams<'a> {
    /// 频率数
    pub nfreq: usize,
    /// 频率数组 [nfreq]
    pub freq: &'a [f64],
    /// 频率权重 [nfreq]
    pub w0e: &'a [f64],
    /// 频率索引标志 (-1 表示跳过) [nfreq]
    pub ijx: &'a [i32],
    /// 扩展频率索引 (>0 表示扩展) [nfreq]
    pub ijex: &'a [i32],
    /// 线频率索引 (>0 表示有线) [nfreq]
    pub ijlin: &'a [i32],
    /// 重叠线数 [nfreq]
    pub nlines: &'a [i32],
    /// 普朗克函数 [nfreq × nd] - BNUE
    pub bnue: &'a [f64],
}

/// ALISK1 原子参数。
pub struct Alisk1AtomicParams<'a> {
    /// 连续谱跃迁数
    pub ntranc: usize,
    /// 总跃迁数
    pub ntrans: usize,
    /// 束缚-自由跃迁索引 [ntranc], 1-indexed
    pub itrbf: &'a [i32],
    /// 低能级索引 [ntrans], 1-indexed
    pub ilow: &'a [i32],
    /// 高能级索引 [ntrans], 1-indexed
    pub iup: &'a [i32],
    /// Macfarlane 下沉修正索引 [ntrans]
    pub mcdw: &'a [i32],
    /// 能级合并组索引 [mlevel]
    pub imrg: &'a [i32],
    /// 能级频率加权选项 [mlevel]
    pub ifwop: &'a [i32],
    /// 束缚-自由截面 [ntranc × nfreq]
    pub cross: &'a [f64],
    /// 线线型 [nfreq × nd] - PRFLIN
    pub prflin: &'a [f64],
    /// 重叠线跃迁索引 [maxlines × nfreq], 1-indexed
    pub trlin: &'a [i32],
    /// 跃迁起始频率索引 [ntrans]
    pub ifr0: &'a [i32],
    /// 跃迁结束频率索引 [ntrans]
    pub ifr1: &'a [i32],
    /// 线排除标志 [ntrans]
    pub linexp: &'a [bool],
    /// 合并 Gaunt 因子 [mmer × nd]
    pub sgmg: &'a [f64],
    /// 下沉因子 [maxcdw × nd]
    pub dwf1: &'a [f64],
    /// ITRA 索引矩阵 [mlevel × mlevel]
    pub itra: &'a [i32],
}

/// ALISK1 模型状态参数。
pub struct Alisk1ModelState<'a> {
    /// 深度点数
    pub nd: usize,
    /// 温度 [nd]
    pub temp: &'a [f64],
    /// 电子密度 [nd]
    pub elec: &'a [f64],
    /// 总粒子密度 [nd]
    pub dens: &'a [f64],
    /// 密度倒数 [nd]
    pub dens1: &'a [f64],
    /// 柱质量密度 [nd]
    pub dm: &'a [f64],
    /// HK/T [nd]
    pub hkt1: &'a [f64],
    /// 辐射等效积分 [nd]
    pub reint: &'a [f64],
    /// 辐射等效扩散 [nd]
    pub redif: &'a [f64],
    /// CRSW 修正因子 [nd]
    pub crsw: &'a [f64],
    /// 零占据数标志 [mlevel × nd]
    pub ipzero: &'a [i32],
}

/// ALISK1 输出状态。
pub struct Alisk1OutputState<'a> {
    // 累积量 [nd]
    /// 冷却率积分
    pub fcooli: &'a mut [f64],
    /// 固定辐射通量
    pub flfix: &'a mut [f64],
    /// 辐射压力导数
    pub fprd: &'a mut [f64],
    /// 辐射通量红翼
    pub flrd: &'a mut [f64],
    /// 辐射压力总量
    pub pradt: &'a mut [f64],
    /// 辐射压力吸收
    pub prada: &'a mut [f64],
    /// 参考辐射压力 [输出]
    pub prd0: &'a mut f64,

    // 跃迁率 [ntrans × nd]
    /// 向上跃迁率
    pub rru: &'a mut [f64],
    /// 向下跃迁率
    pub rrd: &'a mut [f64],

    // Rosseland 平均
    /// Rosseland 平均不透明度 [nd]
    pub abrosd: &'a mut [f64],
    /// Rosseland 累加量 [nd]
    pub sumdpl: &'a mut [f64],

    // 扩展频率数据
    /// 扩展吸收系数 [存储索引 × nd]
    pub absoex: &'a mut [f64],
    /// 扩展发射系数 [存储索引 × nd]
    pub emisex: &'a mut [f64],
    /// 扩展散射系数 [存储索引 × nd]
    pub scatex: &'a mut [f64],

    // 单频率工作数组（由 OPACF1/RTEFR1 填充）
    /// 当前频率吸收系数 [nd]
    pub abso1: &'a mut [f64],
    /// 当前频率发射系数 [nd]
    pub emis1: &'a mut [f64],
    /// 当前频率散射系数 [nd]
    pub scat1: &'a mut [f64],
    /// 当前频率辐射强度 [nd]
    pub rad1: &'a mut [f64],
}

/// ALISK1 输出结果。
#[derive(Debug, Clone)]
pub struct Alisk1Output {
    /// 是否执行了计算
    pub computed: bool,
    /// Rosseland 标志
    pub lross: bool,
    /// 最小辐射压力比
    pub prdx: f64,
}

// ============================================================================
// 核心计算函数
// ============================================================================

/// ALI Kantorovich 迭代简化版本 (ALISK1)。
///
/// 计算所有必要的 ALI 参数和辐射跃迁率。
///
/// # 参数
///
/// * `config` - 配置参数
/// * `freq_params` - 频率相关参数
/// * `atomic_params` - 原子参数
/// * `model_state` - 模型状态
/// * `output_state` - 输出状态（可变）
///
/// # 返回值
///
/// 返回 `Alisk1Output`，包含计算结果信息。
///
/// # 注意
///
/// 此函数是一个框架实现，实际调用 OPACF1、RTEFR1、ALIFRK、ROSSTD
/// 需要在完整系统中实现。当前版本主要用于结构验证。
pub fn alisk1_pure(
    config: &Alisk1Config,
    freq_params: &Alisk1FreqParams,
    atomic_params: &Alisk1AtomicParams,
    model_state: &Alisk1ModelState,
    output_state: &mut Alisk1OutputState,
) -> Alisk1Output {
    let nd = model_state.nd;
    let nfreq = freq_params.nfreq;
    let ntrans = atomic_params.ntrans;

    // ========================================================================
    // 1. 初始化速率和其他量
    // ========================================================================
    for id in 0..nd {
        output_state.fcooli[id] = 0.0;
        output_state.flfix[id] = 0.0;
        output_state.fprd[id] = 0.0;
        output_state.flrd[id] = 0.0;
        output_state.pradt[id] = 0.0;
        output_state.prada[id] = 0.0;

        for itr in 0..ntrans {
            output_state.rru[itr * nd + id] = 0.0;
            output_state.rrd[itr * nd + id] = 0.0;
        }
    }
    *output_state.prd0 = 0.0;

    // ========================================================================
    // 2. 确定 LROSS 标志
    // ========================================================================
    // LROSS = NDRE.LE.0.AND.ITER.EQ.1.OR.LFIN
    // IF(HMIX0.GT.0.) LROSS=.TRUE.
    let mut lross = (config.ndre <= 0 && config.iter == 1) || config.lfin;
    if config.hmix0 > 0.0 {
        lross = true;
    }

    if lross {
        for id in 0..nd {
            output_state.abrosd[id] = 0.0;
            output_state.sumdpl[id] = 0.0;
        }
    }

    // ========================================================================
    // 3. 遍历频率点
    // ========================================================================
    for ij in 0..nfreq {
        // 跳过标记为 -1 的频率
        if freq_params.ijx[ij] == -1 {
            continue;
        }

        let fr = freq_params.freq[ij];
        let w0 = freq_params.w0e[ij];

        // ----------------------------------------------------------------
        // 3a. 调用 OPACF1(IJ) - 计算不透明度
        // ----------------------------------------------------------------
        // 注意：实际实现需要调用 opacf1 函数
        // 这里只是框架，假设 abso1, emis1, scat1 已填充

        // ----------------------------------------------------------------
        // 3b. 存储扩展频率数据
        // ----------------------------------------------------------------
        let ije = freq_params.ijex[ij];
        if ije > 0 {
            let ije_idx = (ije - 1) as usize;
            for id in 0..nd {
                output_state.absoex[ije_idx * nd + id] = output_state.abso1[id];
                output_state.emisex[ije_idx * nd + id] = output_state.emis1[id];
                output_state.scatex[ije_idx * nd + id] = output_state.scat1[id];
            }
        }

        // ----------------------------------------------------------------
        // 3c. 调用 RTEFR1(IJ) - 辐射转移
        // ----------------------------------------------------------------
        // 注意：实际实现需要调用 rtefr1 函数

        // ----------------------------------------------------------------
        // 3d. 调用 ALIFRK(IJ) - ALI 系数
        // ----------------------------------------------------------------
        // 注意：实际实现需要调用 alifrk 函数

        // ----------------------------------------------------------------
        // 3e. 可选：调用 ROSSTD(IJ) - Rosseland 贡献
        // ----------------------------------------------------------------
        // if lross { rosstd_contribute(...); }

        // 跳过跃迁处理（如果 ioptab < 0）
        if config.ioptab < 0 {
            continue;
        }

        // ----------------------------------------------------------------
        // 3f. 处理连续谱跃迁
        // ----------------------------------------------------------------
        process_continuum_transitions(
            ij,
            fr,
            w0,
            nd,
            freq_params,
            atomic_params,
            model_state,
            output_state,
        );

        // ----------------------------------------------------------------
        // 3g. 处理线跃迁
        // ----------------------------------------------------------------
        process_line_transitions(
            ij,
            fr,
            w0,
            nd,
            freq_params,
            atomic_params,
            model_state,
            output_state,
        );
    }

    // ========================================================================
    // 4. 后处理：乘以频率无关常数
    // ========================================================================
    for id in 0..nd {
        // FCOOL(ID) = REINT(ID) * FCOOLI(ID) - REDIF(ID) * FLFIX(ID)
        // 注意：这里更新的是 fcooli，完整的 fcool 计算在外部

        // CRSW 修正
        if (model_state.crsw[id] - UN).abs() > 1e-30 {
            for itr in 0..ntrans {
                output_state.rru[itr * nd + id] *= model_state.crsw[id];
                output_state.rrd[itr * nd + id] *= model_state.crsw[id];
            }
        }
    }

    // ========================================================================
    // 5. 辐射压力计算
    // ========================================================================
    let mut prdx = 1.0;
    for id in 0..nd {
        output_state.pradt[id] *= PCK;
        output_state.prada[id] *= PCK;

        if output_state.prada[id] > 0.0 {
            let prdr = output_state.pradt[id] / output_state.prada[id];
            if prdr < prdx {
                prdx = prdr;
            }
        }
    }

    // PRD0 = PRD0 / DENS1(1) * DM(1) * PCK
    *output_state.prd0 = *output_state.prd0 / model_state.dens1[0] * model_state.dm[0] * PCK;

    // ========================================================================
    // 6. Rosseland 平均不透明度
    // ========================================================================
    if lross {
        for id in 0..nd {
            if output_state.abrosd[id] > 0.0 {
                output_state.abrosd[id] =
                    output_state.sumdpl[id] / (output_state.abrosd[id] * model_state.dens[id]);
            }
        }
    }

    Alisk1Output {
        computed: true,
        lross,
        prdx,
    }
}

/// 处理连续谱跃迁。
fn process_continuum_transitions(
    ij: usize,
    fr: f64,
    w0: f64,
    nd: usize,
    freq_params: &Alisk1FreqParams,
    atomic_params: &Alisk1AtomicParams,
    model_state: &Alisk1ModelState,
    output_state: &mut Alisk1OutputState,
) {
    let ntranc = atomic_params.ntranc;

    // 工作数组 RBNU(MDEPTH)
    let mut rbnu = vec![0.0; MDEPTH];

    // 计算 RBNU = (RAD1 + BNUE) * EXP(-HKT1 * FR)
    for id in 0..nd {
        let bnue_ij = freq_params.bnue[ij * nd + id];
        rbnu[id] = (output_state.rad1[id] + bnue_ij) * (-model_state.hkt1[id] * fr).exp();
    }

    // 遍历连续谱跃迁
    for ibft in 0..ntranc {
        let itr = (atomic_params.itrbf[ibft] - 1) as usize; // 1-indexed to 0-indexed
        let sg = atomic_params.cross[ibft * freq_params.nfreq + ij];

        if sg <= 0.0 {
            continue;
        }

        let ii = (atomic_params.ilow[itr] - 1) as usize;
        let jj = (atomic_params.iup[itr] - 1) as usize;

        // 检查零占据数
        for id in 0..nd {
            if model_state.ipzero[ii * nd + id] != 0 || model_state.ipzero[jj * nd + id] != 0 {
                continue;
            }

            let jc = (atomic_params.itra[jj * ii + jj] - 1) as usize; // ITRA(JJ, II)
            let icdw = atomic_params.mcdw[itr];
            let imer = atomic_params.imrg[ii] as usize;

            let mut sg_local = sg;

            // 频率加权修正
            if atomic_params.ifwop[ii] >= 0 {
                if icdw >= 1 {
                    let icdw_idx = (icdw - 1) as usize;
                    sg_local *= atomic_params.dwf1[icdw_idx * nd + id];
                }
            } else {
                sg_local = atomic_params.sgmg[imer * nd + id];
            }

            let sgw0 = sg_local * w0;

            // 累积跃迁率
            output_state.rru[itr * nd + id] += sgw0 * output_state.rad1[id];
            output_state.rrd[itr * nd + id] += sgw0 * rbnu[id];
        }
    }
}

/// 处理线跃迁。
fn process_line_transitions(
    ij: usize,
    fr: f64,
    w0: f64,
    nd: usize,
    freq_params: &Alisk1FreqParams,
    atomic_params: &Alisk1AtomicParams,
    model_state: &Alisk1ModelState,
    output_state: &mut Alisk1OutputState,
) {
    // 主线跃迁
    let ijlin_ij = freq_params.ijlin[ij];
    if ijlin_ij > 0 {
        let itr = (ijlin_ij - 1) as usize; // 1-indexed to 0-indexed

        for id in 0..nd {
            let sgw0 = atomic_params.prflin[ij * nd + id] * w0;
            let rbnu = output_state.rad1[id] * (-fr * HK / model_state.temp[id]).exp();

            output_state.rru[itr * nd + id] += sgw0 * output_state.rad1[id];
            output_state.rrd[itr * nd + id] += sgw0 * rbnu;
        }
    }

    // 重叠线
    let nlines_ij = freq_params.nlines[ij];
    if nlines_ij <= 0 {
        return;
    }

    for ilint in 0..nlines_ij as usize {
        let itr = (atomic_params.trlin[ilint * freq_params.nfreq + ij] - 1) as usize;

        // 检查线排除
        if atomic_params.linexp[itr] {
            continue;
        }

        let ij0 = atomic_params.ifr0[itr] as usize;
        let ij1 = atomic_params.ifr1[itr] as usize;

        // 查找插值位置
        let mut ij0_idx = ij0;
        for ijt in ij0..=ij1 {
            if freq_params.freq[ijt] <= fr {
                ij0_idx = ijt;
                break;
            }
        }

        let ij1_idx = if ij0_idx > 0 { ij0_idx - 1 } else { 0 };

        // 插值系数
        let freq_ij0 = freq_params.freq[ij0_idx];
        let freq_ij1 = freq_params.freq[ij1_idx];
        let denom = freq_ij1 - freq_ij0;

        let (a1, a2) = if denom.abs() > 1e-30 {
            let a1 = (fr - freq_ij0) / denom * w0;
            (a1, w0 - a1)
        } else {
            (w0, 0.0)
        };

        // 累积跃迁率
        for id in 0..nd {
            let sgw0 = a1 * atomic_params.prflin[ij1_idx * nd + id]
                + a2 * atomic_params.prflin[ij0_idx * nd + id];
            let rbnu = output_state.rad1[id] * (-fr * HK / model_state.temp[id]).exp();

            output_state.rru[itr * nd + id] += sgw0 * output_state.rad1[id];
            output_state.rrd[itr * nd + id] += sgw0 * rbnu;
        }
    }
}

// ============================================================================
// 测试
// ============================================================================

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

    fn create_test_config() -> Alisk1Config {
        Alisk1Config {
            ndre: 0,
            iter: 1,
            lfin: false,
            hmix0: 0.0,
            ioptab: -1, // 跳过跃迁处理
            idisk: 0,
        }
    }

    #[test]
    fn test_alisk1_initialization() {
        let config = create_test_config();

        // 创建最小测试数据
        let nfreq = 10;
        let nd = 5;
        let ntrans = 3;

        let freq = vec![1e14; nfreq];
        let w0e = vec![1.0; nfreq];
        let ijx = vec![0; nfreq];
        let ijex = vec![0; nfreq];
        let ijlin = vec![0; nfreq];
        let nlines = vec![0; nfreq];
        let bnue = vec![0.0; nfreq * nd];

        let freq_params = Alisk1FreqParams {
            nfreq,
            freq: &freq,
            w0e: &w0e,
            ijx: &ijx,
            ijex: &ijex,
            ijlin: &ijlin,
            nlines: &nlines,
            bnue: &bnue,
        };

        let itrbf = vec![1, 2, 3];
        let ilow = vec![1, 1, 2];
        let iup = vec![2, 3, 3];
        let mcdw = vec![0; ntrans];
        let imrg = vec![0; 10];
        let ifwop = vec![0; 10];
        let cross = vec![0.0; 3 * nfreq];
        let prflin = vec![0.0; nfreq * nd];
        let trlin = vec![0; 10 * nfreq];
        let ifr0 = vec![0; ntrans];
        let ifr1 = vec![0; ntrans];
        let linexp = vec![false; ntrans];
        let sgmg = vec![1.0; 5 * nd];
        let dwf1 = vec![1.0; 5 * nd];
        let itra = vec![0; 100];

        let atomic_params = Alisk1AtomicParams {
            ntranc: 3,
            ntrans,
            itrbf: &itrbf,
            ilow: &ilow,
            iup: &iup,
            mcdw: &mcdw,
            imrg: &imrg,
            ifwop: &ifwop,
            cross: &cross,
            prflin: &prflin,
            trlin: &trlin,
            ifr0: &ifr0,
            ifr1: &ifr1,
            linexp: &linexp,
            sgmg: &sgmg,
            dwf1: &dwf1,
            itra: &itra,
        };

        let temp = vec![10000.0; nd];
        let elec = vec![1e12; nd];
        let dens = vec![1e14; nd];
        let dens1 = vec![1e-14; nd];
        let dm = vec![1e-3; nd];
        let hkt1 = vec![4.8e-12; nd];
        let reint = vec![1.0; nd];
        let redif = vec![0.0; nd];
        let crsw = vec![1.0; nd];
        let ipzero = vec![0; 100 * nd];

        let model_state = Alisk1ModelState {
            nd,
            temp: &temp,
            elec: &elec,
            dens: &dens,
            dens1: &dens1,
            dm: &dm,
            hkt1: &hkt1,
            reint: &reint,
            redif: &redif,
            crsw: &crsw,
            ipzero: &ipzero,
        };

        let mut fcooli = vec![0.0; nd];
        let mut flfix = vec![0.0; nd];
        let mut fprd = vec![0.0; nd];
        let mut flrd = vec![0.0; nd];
        let mut pradt = vec![0.0; nd];
        let mut prada = vec![0.0; nd];
        let mut prd0 = 0.0;
        let mut rru = vec![0.0; ntrans * nd];
        let mut rrd = vec![0.0; ntrans * nd];
        let mut abrosd = vec![0.0; nd];
        let mut sumdpl = vec![0.0; nd];
        let mut absoex = vec![0.0; 10 * nd];
        let mut emisex = vec![0.0; 10 * nd];
        let mut scatex = vec![0.0; 10 * nd];
        let mut abso1 = vec![1.0; nd];
        let mut emis1 = vec![0.5; nd];
        let mut scat1 = vec![0.1; nd];
        let mut rad1 = vec![0.8; nd];

        let mut output_state = Alisk1OutputState {
            fcooli: &mut fcooli,
            flfix: &mut flfix,
            fprd: &mut fprd,
            flrd: &mut flrd,
            pradt: &mut pradt,
            prada: &mut prada,
            prd0: &mut prd0,
            rru: &mut rru,
            rrd: &mut rrd,
            abrosd: &mut abrosd,
            sumdpl: &mut sumdpl,
            absoex: &mut absoex,
            emisex: &mut emisex,
            scatex: &mut scatex,
            abso1: &mut abso1,
            emis1: &mut emis1,
            scat1: &mut scat1,
            rad1: &mut rad1,
        };

        let output = alisk1_pure(&config, &freq_params, &atomic_params, &model_state, &mut output_state);

        assert!(output.computed);
        assert!(output.lross); // 因为 iter=1 且 ndre=0
    }

    #[test]
    fn test_alisk1_skip_frequency() {
        let mut config = create_test_config();

        let nfreq = 5;
        let nd = 3;
        let ntrans = 2;

        // 设置 IJX[0] = -1，应该跳过第一个频率
        let freq = vec![1e14; nfreq];
        let w0e = vec![1.0; nfreq];
        let ijx = vec![-1, 0, 0, 0, 0];
        let ijex = vec![0; nfreq];
        let ijlin = vec![0; nfreq];
        let nlines = vec![0; nfreq];
        let bnue = vec![0.0; nfreq * nd];

        let freq_params = Alisk1FreqParams {
            nfreq,
            freq: &freq,
            w0e: &w0e,
            ijx: &ijx,
            ijex: &ijex,
            ijlin: &ijlin,
            nlines: &nlines,
            bnue: &bnue,
        };

        let itrbf = vec![1, 2];
        let ilow = vec![1, 2];
        let iup = vec![2, 3];
        let mcdw = vec![0; ntrans];
        let imrg = vec![0; 10];
        let ifwop = vec![0; 10];
        let cross = vec![0.0; 2 * nfreq];
        let prflin = vec![0.0; nfreq * nd];
        let trlin = vec![0; 10 * nfreq];
        let ifr0 = vec![0; ntrans];
        let ifr1 = vec![0; ntrans];
        let linexp = vec![false; ntrans];
        let sgmg = vec![1.0; 5 * nd];
        let dwf1 = vec![1.0; 5 * nd];
        let itra = vec![0; 100];

        let atomic_params = Alisk1AtomicParams {
            ntranc: 2,
            ntrans,
            itrbf: &itrbf,
            ilow: &ilow,
            iup: &iup,
            mcdw: &mcdw,
            imrg: &imrg,
            ifwop: &ifwop,
            cross: &cross,
            prflin: &prflin,
            trlin: &trlin,
            ifr0: &ifr0,
            ifr1: &ifr1,
            linexp: &linexp,
            sgmg: &sgmg,
            dwf1: &dwf1,
            itra: &itra,
        };

        let temp = vec![10000.0; nd];
        let elec = vec![1e12; nd];
        let dens = vec![1e14; nd];
        let dens1 = vec![1e-14; nd];
        let dm = vec![1e-3; nd];
        let hkt1 = vec![4.8e-12; nd];
        let reint = vec![1.0; nd];
        let redif = vec![0.0; nd];
        let crsw = vec![1.0; nd];
        let ipzero = vec![0; 100 * nd];

        let model_state = Alisk1ModelState {
            nd,
            temp: &temp,
            elec: &elec,
            dens: &dens,
            dens1: &dens1,
            dm: &dm,
            hkt1: &hkt1,
            reint: &reint,
            redif: &redif,
            crsw: &crsw,
            ipzero: &ipzero,
        };

        let mut fcooli = vec![0.0; nd];
        let mut flfix = vec![0.0; nd];
        let mut fprd = vec![0.0; nd];
        let mut flrd = vec![0.0; nd];
        let mut pradt = vec![0.0; nd];
        let mut prada = vec![0.0; nd];
        let mut prd0 = 0.0;
        let mut rru = vec![0.0; ntrans * nd];
        let mut rrd = vec![0.0; ntrans * nd];
        let mut abrosd = vec![0.0; nd];
        let mut sumdpl = vec![0.0; nd];
        let mut absoex = vec![0.0; 10 * nd];
        let mut emisex = vec![0.0; 10 * nd];
        let mut scatex = vec![0.0; 10 * nd];
        let mut abso1 = vec![1.0; nd];
        let mut emis1 = vec![0.5; nd];
        let mut scat1 = vec![0.1; nd];
        let mut rad1 = vec![0.8; nd];

        let mut output_state = Alisk1OutputState {
            fcooli: &mut fcooli,
            flfix: &mut flfix,
            fprd: &mut fprd,
            flrd: &mut flrd,
            pradt: &mut pradt,
            prada: &mut prada,
            prd0: &mut prd0,
            rru: &mut rru,
            rrd: &mut rrd,
            abrosd: &mut abrosd,
            sumdpl: &mut sumdpl,
            absoex: &mut absoex,
            emisex: &mut emisex,
            scatex: &mut scatex,
            abso1: &mut abso1,
            emis1: &mut emis1,
            scat1: &mut scat1,
            rad1: &mut rad1,
        };

        let output = alisk1_pure(&config, &freq_params, &atomic_params, &model_state, &mut output_state);

        assert!(output.computed);
    }

    #[test]
    fn test_lross_determination() {
        // 测试 LROSS 标志的各种条件

        // 条件 1: ndre <= 0 AND iter == 1
        let config1 = Alisk1Config {
            ndre: 0,
            iter: 1,
            lfin: false,
            hmix0: 0.0,
            ioptab: -1,
            idisk: 0,
        };
        // LROSS 应该为 true

        // 条件 2: lfin = true
        let config2 = Alisk1Config {
            ndre: 1,
            iter: 2,
            lfin: true,
            hmix0: 0.0,
            ioptab: -1,
            idisk: 0,
        };
        // LROSS 应该为 true

        // 条件 3: hmix0 > 0
        let config3 = Alisk1Config {
            ndre: 1,
            iter: 2,
            lfin: false,
            hmix0: 1.0,
            ioptab: -1,
            idisk: 0,
        };
        // LROSS 应该为 true

        // 条件 4: 所有条件都不满足
        let config4 = Alisk1Config {
            ndre: 1,
            iter: 2,
            lfin: false,
            hmix0: 0.0,
            ioptab: -1,
            idisk: 0,
        };
        // LROSS 应该为 false

        // 简单验证配置创建
        assert!(config1.ndre <= 0 && config1.iter == 1);
        assert!(config2.lfin);
        assert!(config3.hmix0 > 0.0);
        assert!(!(config4.ndre <= 0 && config4.iter == 1)
            && !config4.lfin
            && !(config4.hmix0 > 0.0));
    }
}