SpectraRust/src/math/ijali2.rs

//! 设置 ALI 处理标志（不透明度采样模式版本）。
//!
//! 重构自 TLUSTY `ijali2.f`
//! 在完全混合 CL/ALI 方案中，设置个别跃迁的 ALI 处理标志。

use crate::state::atomic::{TraCor, TraPar};
use crate::state::config::BasNum;
use crate::state::constants::{MITJ, MFREQ};
use crate::state::model::{CompIf, FreAux, LinFrq, LinOvr};
use crate::state::odfpar::SplCom;

/// IJALI2 参数结构体
pub struct Ijali2Params<'a> {
    /// 基本数值
    pub basnum: &'a BasNum,
    /// 跃迁参数
    pub trapar: &'a TraPar,
    /// 跃迁修正标志
    pub tracor: &'a mut TraCor,
    /// 频率辅助数据
    pub freaux: &'a mut FreAux,
    /// 频率网格
    pub frqall: &'a mut crate::state::model::FrqAll,
    /// 线重叠数据
    pub linovr: &'a mut LinOvr,
    /// 线频率数据
    pub linfrq: &'a mut LinFrq,
    /// 计算标志
    pub compif: &'a CompIf,
    /// 样条数据（包含 FRS1）
    pub splcom: &'a SplCom,
    /// ALI 标志（NFFIX）
    pub nffix: i32,
}

/// IJALI2 输出结构体
#[derive(Debug, Clone)]
pub struct Ijali2Output {
    /// 最大重叠线数
    pub nlimax: i32,
    /// 总重叠线数
    pub nlitot: i32,
}

/// 设置 ALI 处理标志（不透明度采样模式）。
///
/// # 参数
/// * `params` - 参数结构体
///
/// # 返回值
/// 返回统计信息（最大重叠线数、总重叠线数）
pub fn ijali2(params: &mut Ijali2Params) -> Ijali2Output {
    let nfreq = params.basnum.nfreq as usize;
    let ntrans = params.basnum.ntrans as usize;
    let trapar = params.trapar;
    let tracor = &mut params.tracor;
    let freaux = &mut params.freaux;
    let frqall = &mut params.frqall;
    let linovr = &mut params.linovr;
    let linfrq = &mut params.linfrq;
    let compif = params.compif;
    let splcom = params.splcom;
    let nffix = params.nffix;

    let mut nlimax: i32 = 0;
    let mut nlitot: i32 = 0;

    // 初始化所有频率点
    for ij in 0..nfreq {
        freaux.ijali[ij] = 1; // 默认 ALI
        frqall.ijx[ij] = 1;   // 显式标志
        linfrq.nlines[ij] = 0; // 重叠线数
    }

    // 计算重叠线
    for itr in 0..ntrans {
        if compif.linexp[itr] {
            continue; // 跳过经验线
        }

        let i0 = (trapar.ifr0[itr] - 1) as usize; // 转换为 0-indexed
        let i1 = (trapar.ifr1[itr] - 1) as usize;

        for ij in i0..=i1.min(nfreq - 1) {
            linfrq.nlines[ij] += 1;
            let nlines_ij = linfrq.nlines[ij] as usize;
            if nlines_ij <= MITJ {
                linovr.itrlin[nlines_ij - 1][ij] = (itr + 1) as i32; // 存储跃迁索引（1-indexed）
            }
        }
    }

    // 计算统计数据
    for ij in 0..nfreq {
        nlitot += linfrq.nlines[ij];
        if linfrq.nlines[ij] > MITJ as i32 {
            panic!(
                "Too many overlapping lines at frequency {}: nlines={}, MITJ={}",
                ij + 1, linfrq.nlines[ij], MITJ
            );
        }
        if linfrq.nlines[ij] > nlimax {
            nlimax = linfrq.nlines[ij];
        }
    }

    // NFFIX == 2 时，所有跃迁都设为 ALI
    if nffix == 2 {
        for itr in 0..ntrans {
            tracor.lexp[itr] = 0; // false
            tracor.lali[itr] = 1; // true
        }
        return Ijali2Output { nlimax, nlitot };
    }

    let xfrma = splcom.frs1.abs().log10();

    // 处理每个跃迁
    for itr in 0..ntrans {
        let indxp = trapar.indexp[itr];
        let i0 = (trapar.ifr0[itr] - 1) as usize;
        let i1 = (trapar.ifr1[itr] - 1) as usize;
        let nf = i1 - i0 + 1;

        // 跳过频率高于 FRS1 的跃迁
        if trapar.fr0[itr] > splcom.frs1 {
            continue;
        }

        let ijl = (trapar.ijtf[itr] - 1) as usize; // 跃迁到连续谱索引

        // 处理线跃迁
        if trapar.line[itr] != 0 {
            // 主要显式线跃迁（INDXP > 0）
            if indxp > 0 {
                tracor.lexp[itr] = 1;
                tracor.lali[itr] = 0;

                if trapar.ifc0[itr] == 0 {
                    // 所有频率点设为显式
                    for ij in i0..=i1.min(nfreq - 1) {
                        freaux.ijali[ij] = 0;
                    }
                } else {
                    tracor.lali[itr] = 1;
                    let nfc = (trapar.ifc1[itr] - trapar.ifc0[itr]).abs() + 1;

                    if nfc as usize == nf {
                        // 所有频率点都是 ALI
                        tracor.lexp[itr] = 0;
                    } else {
                        // 只有翼部是显式
                        let nfc_half = (nfc / 2) as usize;

                        // 蓝翼
                        for ij in i0..=(ijl.saturating_sub(nfc_half)).min(nfreq - 1) {
                            freaux.ijali[ij] = 0;
                        }

                        // 红翼
                        for ij in (ijl + nfc_half).min(nfreq - 1)..=i1.min(nfreq - 1) {
                            freaux.ijali[ij] = 0;
                        }
                    }
                }
            } else if indxp < 0 {
                // 主要 ALI 线跃迁（INDXP < 0）
                tracor.lexp[itr] = 0;
                tracor.lali[itr] = 1;

                if trapar.ifc0[itr] != 0 {
                    tracor.lexp[itr] = 1;
                    let nfc = (trapar.ifc1[itr] - trapar.ifc0[itr]).abs() + 1;

                    if nfc as usize == nf {
                        // 所有频率点都是显式
                        tracor.lali[itr] = 0;
                        for ij in i0..=i1.min(nfreq - 1) {
                            freaux.ijali[ij] = 0;
                        }
                    } else {
                        // 只有核心是显式
                        let nfc_half = (nfc / 2) as usize;

                        let start = ijl.saturating_sub(nfc_half);
                        let end = (ijl + nfc_half).min(nfreq - 1);
                        for ij in start..=end {
                            freaux.ijali[ij] = 0;
                        }
                    }
                }
            }
        } else {
            // 连续谱跃迁
            if trapar.ifc0[itr] > 0 {
                let nfc = (trapar.ifc1[itr] - trapar.ifc0[itr] + 1) as usize;

                for ij in 1..=nfc {
                    let idx = ijl.saturating_sub(ij - 1);
                    if idx < nfreq {
                        freaux.ijali[idx] = 0;
                    }
                }
            }
        }
    }

    Ijali2Output { nlimax, nlitot }
}

#[cfg(test)]
mod tests {
    use super::*;
    use crate::state::atomic::{TraCor, TraPar};
    use crate::state::config::BasNum;
    use crate::state::constants::{MFREQ, MTRANS};
    use crate::state::model::{CompIf, FreAux, FrqAll, LinFrq, LinOvr};
    use crate::state::odfpar::SplCom;

    fn create_test_params() -> (
        BasNum,
        TraPar,
        TraCor,
        FreAux,
        FrqAll,
        LinOvr,
        LinFrq,
        CompIf,
        SplCom,
    ) {
        let mut basnum = BasNum::default();
        basnum.nfreq = 100;
        basnum.ntrans = 5;

        let mut trapar = TraPar::default();
        // 设置跃迁 0 为主要显式线跃迁
        trapar.indexp[0] = 1;
        trapar.ifr0[0] = 10;
        trapar.ifr1[0] = 20;
        trapar.ifc0[0] = 0; // 所有频率点显式
        trapar.fr0[0] = 1e14; // 低于 FRS1
        trapar.line[0] = 1; // 线跃迁
        trapar.ijtf[0] = 15;

        // 设置跃迁 1 为主要 ALI 线跃迁
        trapar.indexp[1] = -1;
        trapar.ifr0[1] = 30;
        trapar.ifr1[1] = 40;
        trapar.ifc0[1] = 0;
        trapar.fr0[1] = 1e14;
        trapar.line[1] = 1;
        trapar.ijtf[1] = 35;

        // 设置跃迁 2 为连续谱跃迁
        trapar.indexp[2] = 1;
        trapar.ifr0[2] = 50;
        trapar.ifr1[2] = 60;
        trapar.ifc0[2] = 2;
        trapar.ifc1[2] = 5;
        trapar.fr0[2] = 1e14;
        trapar.line[2] = 0; // 连续谱
        trapar.ijtf[2] = 55;

        let tracor = TraCor::default();
        let freaux = FreAux::default();
        let frqall = FrqAll::default();
        let linovr = LinOvr::default();
        let linfrq = LinFrq::default();
        let compif = CompIf::default();

        let mut splcom = SplCom::default();
        splcom.frs1 = 1e15; // 高于所有测试跃迁频率

        (basnum, trapar, tracor, freaux, frqall, linovr, linfrq, compif, splcom)
    }

    #[test]
    fn test_ijali2_nffix2() {
        let (basnum, trapar, mut tracor, mut freaux, mut frqall, mut linovr, mut linfrq, compif, splcom) =
            create_test_params();

        let mut params = Ijali2Params {
            basnum: &basnum,
            trapar: &trapar,
            tracor: &mut tracor,
            freaux: &mut freaux,
            frqall: &mut frqall,
            linovr: &mut linovr,
            linfrq: &mut linfrq,
            compif: &compif,
            splcom: &splcom,
            nffix: 2, // 强制所有 ALI
        };

        let result = ijali2(&mut params);

        // 验证所有跃迁都设为 ALI
        for itr in 0..basnum.ntrans as usize {
            assert_eq!(params.tracor.lexp[itr], 0);
            assert_eq!(params.tracor.lali[itr], 1);
        }
    }

    #[test]
    fn test_ijali2_explicit_line() {
        let (basnum, trapar, mut tracor, mut freaux, mut frqall, mut linovr, mut linfrq, compif, splcom) =
            create_test_params();

        let mut params = Ijali2Params {
            basnum: &basnum,
            trapar: &trapar,
            tracor: &mut tracor,
            freaux: &mut freaux,
            frqall: &mut frqall,
            linovr: &mut linovr,
            linfrq: &mut linfrq,
            compif: &compif,
            splcom: &splcom,
            nffix: 0,
        };

        let _result = ijali2(&mut params);

        // 验证跃迁 0（主要显式线跃迁）
        assert_eq!(params.tracor.lexp[0], 1);
        assert_eq!(params.tracor.lali[0], 0);

        // 验证频率点 9-19（IFR0=10 到 IFR1=20，0-indexed 为 9-19）设为显式
        for ij in 9..20 {
            assert_eq!(params.freaux.ijali[ij], 0, "ijali[{}] should be 0", ij);
        }
    }

    #[test]
    fn test_ijali2_ali_line() {
        let (basnum, trapar, mut tracor, mut freaux, mut frqall, mut linovr, mut linfrq, compif, splcom) =
            create_test_params();

        let mut params = Ijali2Params {
            basnum: &basnum,
            trapar: &trapar,
            tracor: &mut tracor,
            freaux: &mut freaux,
            frqall: &mut frqall,
            linovr: &mut linovr,
            linfrq: &mut linfrq,
            compif: &compif,
            splcom: &splcom,
            nffix: 0,
        };

        let _result = ijali2(&mut params);

        // 验证跃迁 1（主要 ALI 线跃迁）
        assert_eq!(params.tracor.lexp[1], 0);
        assert_eq!(params.tracor.lali[1], 1);

        // 验证频率点 29-39 仍为 ALI（默认值）
        for ij in 29..40 {
            assert_eq!(params.freaux.ijali[ij], 1, "ijali[{}] should be 1", ij);
        }
    }
}