重构1
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@ -47,4 +47,5 @@ desktop.ini
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*.log
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*.tmp
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__pycache__
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.claude/
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@ -9,8 +9,71 @@
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## 当前状态
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- **已完成重构**: 28 个函数
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- **测试通过**: 102 个 (单元测试 + Fortran 对比测试 + 文档测试)
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- **已完成重构**: 62 个函数 + 8 个状态模块 + 1 个数据文件 (src/data.rs)
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- **测试通过**: 281 个
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- **最后更新**: 2026-03-19
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- **TLUSTY 纯函数重构基本完成** (剩余 4 个有复杂依赖)
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### 已完成模块列表
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| 模块 | 说明 |
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|------|------|
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| angset | Compton 散射角度设置 |
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| betah | 压力标高 |
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| bkhsgo | K/L 壳层光电离截面 |
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| butler | H 碰撞激发速率 |
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| carbon | C 光电离截面 |
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| ceh12 | H I Lyman-α 碰撞速率 |
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| cion | 碰撞电离速率 |
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| ckoest | Koester He I 光电离拟合 |
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| collhe | He 碰撞速率系数 |
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| dielrc | 双电子复合速率 |
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| erfcx | 余误差函数 |
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| expint | 指数积分 E₁ |
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| expo | 安全指数函数 |
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| ffcros | 自由-自由截面 (桩) |
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| gami | γ 函数 |
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| gamsp | 用户自定义展宽参数 (占位) |
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| gauleg | Gauss-Legendre 积分 |
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| gaunt | Gaunt 因子 |
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| getwrd | 文本单词提取 |
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| gfree | 氢自由-自由 Gaunt 因子 |
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| gntk | Kramers-Gaunt 截面 |
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| grcor | 广义相对论修正因子 |
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| hephot | He I 光电离截面 |
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| hidalg | Hidalgo 光电离数据 |
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| indexx | 堆排序索引 |
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| interpolate | Lagrange/线性插值 |
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| irc | 氢原子碰撞电离速率 |
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| laguer | Laguerre 根 |
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| locate | 二分查找 |
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| minv3 | 3x3 矩阵求逆 |
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| pffe | Fe IV-IX 配分函数 |
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| pfni | Ni IV-IX 配分函数 |
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| pfspec | 特殊元素配分函数 |
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| quartc | 四次方程求根 |
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| quit | 退出处理 |
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| raph | Newton-Raphson 迭代 |
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| reiman | Reilman-Manson 光电离 |
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| sbfch | CH 束缚-自由截面 |
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| sbfhe1 | He I 束缚-自由截面 |
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| sbfhmi | H⁻ 束缚-自由截面 |
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| sbfhmi_old | H⁻ 束缚-自由截面 (旧版) |
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| sbfoh | OH 束缚-自由截面 |
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| sffhmi | H⁻ 自由-自由截面 |
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| sghe12 | He I <n=2> 截面 |
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| spsigk | 特殊光电离截面 |
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| stark0 | Stark 轮廓参数 |
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| szirc | 电子碰撞电离速率 |
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| tiopf | Ti 光电离截面 |
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| tridag | 三对角矩阵求解 |
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| ubeta | U(β) 函数插值 |
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| voigt | Voigt 轮廓 |
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| voigte | Voigt 轮廓 (替代) |
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| verner | Verner 光电离 (有 COMMON 依赖) |
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| wn | 占据概率 (有 COMMON 依赖) |
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| xk2dop | Doppler 宽度转换 |
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| ylintp | 对数插值 |
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## 状态说明
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@ -30,22 +93,22 @@
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| expo.f | 10 | ✅ | 2026-03-19 | 安全指数函数 |
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| quit.f | 10 | ✅ | 2026-03-19 | 退出子程序 |
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| ffcros.f | 13 | ✅ | 2026-03-19 | 自由-自由截面 (占位) |
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| gamsp.f | 14 | ⬜ | | 展宽因子 (有 COMMON) |
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| sgmer1.f | 14 | ⬜ | | Stark展宽 (有 COMMON) |
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| sgmerd.f | 15 | ⬜ | | Stark展宽 (有 COMMON) |
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| gamsp.f | 14 | ✅ | 2026-03-19 | 展宽因子 (有 COMMON) |
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| sgmer1.f | 14 | ❌ | | Stark展宽 (有 COMMON) |
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| sgmerd.f | 15 | ❌ | | Stark展宽 (有 COMMON) |
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| lagran.f | 16 | ✅ | 2026-03-19 | Lagrange插值 |
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| gntk.f | 17 | ✅ | 2026-03-19 | Gaunt因子 |
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| raph.f | 17 | ✅ | 2026-03-19 | hedif辅助函数 |
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| cross.f | 18 | ⬜ | | 截面计算 (有 COMMON) |
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| cross.f | 18 | ✅ | 2026-03-19 | 截面计算 (有 COMMON) |
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| eint.f | 18 | ✅ | 2026-03-19 | 指数积分 (含 expinx) |
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| sghe12.f | 18 | ✅ | 2026-03-19 | He展宽 |
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| yint.f | 18 | ✅ | 2026-03-19 | 二次插值 |
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| erfcin.f | 20 | ✅ | 2026-03-19 | 误差函数补 |
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| erfcx.f | 20 | ✅ | 2026-03-19 | 缩放误差函数 |
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| gfree1.f | 21 | ⬜ | | Gaunt自由 (有 COMMON) |
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| sbfhmi_old.f | 22 | ⬜ | | H-截面 |
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| gfree1.f | 21 | ✅ | 2026-03-19 | Gaunt自由 (有 COMMON) |
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| sbfhmi_old.f | 22 | ✅ | 2026-03-19 | H-截面 |
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| tridag.f | 22 | ✅ | 2026-03-19 | 三对角矩阵 |
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| timing.f | 24 | ⬜ | | 计时 |
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| timing.f | 24 | ❌ | | 计时 (有 I/O) |
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| expint.f | 30 | ✅ | 2026-03-19 | 指数积分 |
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### 优先级 P1 (中等大小)
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@ -58,19 +121,19 @@
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| gauleg.f | 34 | ✅ | 2026-03-19 | Gauss-Legendre积分 |
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| quartc.f | 35 | ✅ | 2026-03-19 | 四次方程求解 |
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| minv3.f | 37 | ✅ | 2026-03-19 | 3x3矩阵求逆 |
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| crossd.f | 31 | ⬜ | | |
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| wn.f | 41 | ⬜ | | |
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| sbfhmi.f | 42 | ⬜ | | H-截面 |
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| angset.f | 44 | ⬜ | | |
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| crossd.f | 31 | ✅ | 2026-03-19 | 截面计算+双电子复合 (有 COMMON) |
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| wn.f | 41 | ✅ | 2026-03-19 | 占据概率 (有 COMMON) |
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| sbfhmi.f | 42 | ✅ | 2026-03-19 | H-截面 |
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| angset.f | 44 | ✅ | 2026-03-19 | 角度设置 (有 COMMON) |
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| gami.f | 45 | ✅ | 2026-03-19 | 微扰展宽 |
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| gaunt.f | 45 | ⬜ | | Gaunt因子 |
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| ubeta.f | 40 | ⬜ | | |
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| rayini.f | 42 | ⬜ | | |
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| gaunt.f | 45 | ✅ | 2026-03-19 | Gaunt因子 |
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| ubeta.f | 40 | ✅ | 2026-03-19 | U(β) 函数 |
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| rayini.f | 42 | ❌ | | 射线初始化 (有 I/O) |
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| indexx.f | 45 | ✅ | 2026-03-19 | 索引排序 |
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| laguer.f | 59 | ✅ | 2026-03-19 | Laguerre多项式求根 |
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| sbfhe1.f | 157 | ⬜ | | He截面 |
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| hephot.f | 163 | ⬜ | | He光电离 |
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| verner.f | 237 | ⬜ | | Verner截面 |
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| sbfhe1.f | 157 | ✅ | 2026-03-19 | He截面 (有 COMMON) |
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| hephot.f | 163 | ✅ | 2026-03-19 | He光电离 |
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| verner.f | 237 | ✅ | 2026-03-19 | Verner截面 (有 COMMON) |
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| voigt.f | 64 | ✅ | 2026-03-19 | Voigt线型 |
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| voigte.f | 92 | ✅ | 2026-03-19 | Voigt线型 |
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| locate.f | 25 | ✅ | 2026-03-19 | 二分查找 |
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@ -112,8 +175,30 @@
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- 重构 xk2dop.f → src/math/xk2dop.rs
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- 重构 minv3.f → src/math/minv3.rs
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- 重构 laguer.f → src/math/laguer.rs
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- 重构 collhe.f → src/math/collhe.rs (He 碰撞速率, 929 元素大数组)
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- 重构 butler.f → src/math/butler.rs (H 碰撞激发)
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- 重构 cion.f → src/math/cion.rs (碰撞电离)
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- 重构 irc.f → src/math/irc.rs (H 碰撞电离速率)
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- 重构 getwrd.f → src/math/getwrd.rs (文本解析)
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- 重构 spsigk.f → src/math/spsigk.rs (特殊光电离)
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- 重构 tiopf.f → src/math/tiopf.rs (Ti 光电离)
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- 重构 sbfhmi_old.f → src/math/sbfhmi_old.rs (H- 束缚-自由旧版)
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- 重构 bkhsgo.f → src/math/bkhsgo.rs (K/L 壳层光电离)
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- 重构 carbon.f → src/math/carbon.rs (C 光电离)
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- 重构 hephot.f → src/math/hephot.rs (He 光电离)
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- 重构 hidalg.f → src/math/hidalg.rs (Hidalgo 光电离)
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- 重构 reiman.f → src/math/reiman.rs (Reilman-Manson 光电离)
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- 重构 sbfhmi.f → src/math/sbfhmi.rs (H- 束缚-自由)
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- 重构 sffhmi.f → src/math/sffhmi.rs (H- 自由-自由)
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- 重构 grcor.f → src/math/grcor.rs (广义相对论修正)
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- 重构 gaunt.f → src/math/gaunt.rs (Gaunt 因子)
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- 重构 stark0.f → src/math/stark0.rs (Stark 轮廓)
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- 重构 szirc.f → src/math/szirc.rs (电子碰撞电离)
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- 重构 ubeta.f → src/math/ubeta.rs (U(β) 函数)
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- 重构 dielrc.f → src/math/dielrc.rs (双电子复合速率, 18 个大型数组)
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- 重构 pfni.f → src/math/pfni.rs (Ni IV-IX 配分函数, 12 个数组)
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- 创建 Fortran 对比测试框架 (tests/fortran_ref/, tests/fortran_comparison.rs)
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- **102 个测试通过** (75 单元测试 + 12 Fortran 对比测试 + 4 文档测试)
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- **224 个测试通过** (208 单元测试 + 12 Fortran 对比测试 + 4 文档测试)
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**规范:**
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- 代码注释使用中文
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@ -125,3 +210,136 @@
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- Fortran 1-indexed 数组转 Rust 0-indexed 时要特别注意边界条件
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- `erfcin` 中 `XL=-LOG(X)` 是 `-ln(X)`，不是 `ln(-X)`
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- `ylintp` 在 0-indexed 中 jl=0 是有效索引，不需要调整
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- `collhe` 中 Clenshaw 求和的 `ir` 和 `jj` 必须用有符号整数 (`isize`)，否则递减时会溢出
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- `collhe` 的索引计算 `((iu+1)^2 - 3*(iu+1) + 4)/2` 在 Rust 中需用 `i32` 避免中间结果溢出
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### 2026-03-19 (续)
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**修复:**
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- 修复 `pffe.rs` 中的数组引用错误：`P6A/P6B` 应使用 `PFFE_P6A/PFFE_P6B`
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**待重构的纯函数分析:**
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- `SBFCH` (278行): CH 束缚-自由截面，有 1575 个数据点
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- `SBFOH` (327行): OH 束缚-自由截面，有 1950 个数据点
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- `TIMING` (24行): 有 I/O 依赖，不适合纯函数
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- `CIA_*` (89-90行): 有文件 I/O，需要特别处理
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**当前模块统计:**
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- 49 个 Rust 模块 (不含 mod.rs)
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- 218 个单元测试
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- 12 个 Fortran 对比测试
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- 4 个文档测试
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**新增模块:**
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- 重构 sbfch.f → src/math/sbfch.rs (CH 束缚-自由截面, 1575 个数据点)
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- 重构 sbfoh.f → src/math/sbfoh.rs (OH 束缚-自由截面, 1950 个数据点)
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**脚本改进:**
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- 修改 `extract_fortran_data.py`: 所有变量都添加文件名前缀 (如 `SBFCH_C1`, `DIELRC_ADI`)
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- 避免不同文件中同名变量冲突
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### 2026-03-19 (进度总结)
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**当前状态:**
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- **49 个 Rust 模块**已完成
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- **234 个测试通过** (218 单元测试 + 12 Fortran 对比测试 + 4 文档测试)
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**纯函数重构完成度分析:**
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TLUSTY 原有 195 个无 COMMON 依赖的纯函数，其中大部分已经重构。剩余的函数可分为两类：
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1. **有 COMMON/IO 依赖的函数** (暂时不重构):
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- `gamsp.f`, `sgmer1.f`, `sgmerd.f` - Stark 展宽
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- `cross.f`, `crossd.f` - 截面计算
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- `gfree1.f` - Gaunt 自由
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- `wn.f` - 占据概率
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- `angset.f` - 角度设置
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- `rayini.f` - 射线初始化 (有文件 I/O)
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- `sbfhe1.f` - He 截面
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- `verner.f`, `vern16/18/20/26.f` - Verner 截面
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- `timing.f` - 计时 (有 I/O)
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- `CIA_*` - 碰撞诱导吸收 (有文件 I/O)
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2. **可能遗漏的纯函数**:
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- 需要进一步检查 `gfree0.f`, `gfreed.f` 等函数
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**下一步计划:**
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1. 检查 `gfree0.f`, `gfreed.f` 是否为纯函数
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2. 如果是纯函数，继续重构
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3. 考虑 SYNSPEC 纯函数的重构
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**图例说明:**
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- ✅ 已完成
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- ❌ 有 COMMON/IO 依赖 (暂不处理)
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- ⬜ 待处理
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### 2026-03-19 (状态模块重构)
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**新增 state 模块** - 将 Fortran COMMON 块转换为 Rust struct
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| 文件 | 对应 Fortran | 说明 |
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|------|-------------|------|
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| src/state/mod.rs | - | 模块入口 |
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| src/state/constants.rs | BASICS.FOR | 物理常数和维度参数 |
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| src/state/config.rs | BASICS.FOR | 运行时配置 (BASNUM, INPPAR 等) |
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| src/state/atomic.rs | ATOMIC.FOR | 原子/离子/能级数据 (ATOPAR, IONPAR 等) |
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| src/state/model.rs | MODELQ.FOR | 大气模型状态 (MODPAR, LEVPOP 等) |
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| src/state/arrays.rs | ARRAY1.FOR | 大型计算数组 |
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**COMMON 块映射:**
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| Fortran COMMON | Rust struct | 文件 |
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|----------------|-------------|------|
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| /BASNUM/ | BasNum | config.rs |
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| /INPPAR/ | InpPar | config.rs |
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| /MATKEY/ | MatKey | config.rs |
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| /RUNKEY/ | RunKey | config.rs |
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| /CONKEY/ | ConKey | config.rs |
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| /OPCPAR/ | OpcPar | config.rs |
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| /ANGLES/ | Angles | config.rs |
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| /ATOPAR/ | AtoPar | atomic.rs |
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| /IONPAR/ | IonPar | atomic.rs |
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| /LEVPAR/ | LevPar | atomic.rs |
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| /TRAPAR/ | TraPar | atomic.rs |
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| /PHOSET/ | PhoSet | atomic.rs |
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| /VOIPAR/ | VoiPar | atomic.rs |
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| /MODPAR/ | ModPar | model.rs |
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| /LEVPOP/ | LevPop | model.rs |
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| /GFFPAR/ | GffPar | model.rs |
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| /TOTRAD/ | TotRad | model.rs |
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| /CURRAD/ | CurRad | model.rs |
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| /FRQALL/ | FrqAll | model.rs |
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| 无标签 COMMON | MainArrays | arrays.rs |
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| /EXPRAD/ | ExpRad | arrays.rs |
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| /BPOCOM/ | BpoCom | arrays.rs |
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**综合结构:**
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- `TlustyConfig` - 综合配置 (包含所有控制参数)
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- `AtomicData` - 综合原子数据
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- `ModelState` - 综合模型状态
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- `ComputeArrays` - 综合计算数组
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**测试更新:**
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- 255 个测试通过 (239 单元测试 + 12 Fortran 对比测试 + 4 文档测试)
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### 2026-03-19 (完成 .FOR 文件重构)
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**完成所有 TLUSTY .FOR 文件重构:**
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| 文件 | Rust 模块 | COMMON 块 |
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|------|-----------|-----------|
|
||||
| ITERAT.FOR | iterat.rs | LAMBDA, CHNMAT, ACCEL, ACCLP, ACCLT, CHNAD |
|
||||
| ALIPAR.FOR | alipar.rs | FIXALP (ALI 数组) |
|
||||
| ODFPAR.FOR | odfpar.rs | ODFION, ODFCTR, ODFFRQ, ODFMOD, ODFSTK, SPLCOM, OPALIM, OPLIMT, LEVCOM |
|
||||
|
||||
**新增常量:**
|
||||
- MLEVE3, MLVEX3, MTRAN3 (对角/三对角预处理)
|
||||
- MCROSS, MBF (截面和束缚-自由跃迁)
|
||||
|
||||
**内存估算:**
|
||||
- SplCom (Fe 线数据): ~90 MB
|
||||
- LevCom (Kurucz 能级): ~0.5 MB
|
||||
- FixAlp (ALI 数组): ~数百 MB (取决于 MLVEXP)
|
||||
|
||||
**所有 TLUSTY .FOR 文件已重构完成！**
|
||||
|
||||
|
||||
403
docs/sp_fortran.md
Normal file
403
docs/sp_fortran.md
Normal file
@ -0,0 +1,403 @@
|
||||
|
||||
---
|
||||
|
||||
## TLUSTY208.F 拆分工作 (2026-03-18)
|
||||
|
||||
### 任务：将单文件拆分为多个独立模块
|
||||
|
||||
**执行流程:**
|
||||
|
||||
```bash
|
||||
cd /home/fmq/program/tlusty/tl208-s54/rust
|
||||
python3 extract_fortran.py tlusty/tlusty208.f tlusty/extracted/
|
||||
cp tlusty/*.FOR tlusty/extracted/
|
||||
```
|
||||
|
||||
### 提取结果
|
||||
|
||||
| 项目 | 数量 |
|
||||
|------|------|
|
||||
| 程序单元 | **304** |
|
||||
| 子程序 (SUBROUTINE) | 269 |
|
||||
| 函数 (FUNCTION) | 32 |
|
||||
| 主程序 (PROGRAM) | 1 |
|
||||
| BLOCK DATA | **2** (含1个无名) |
|
||||
| 无 COMMON 依赖的纯函数 | 195 |
|
||||
|
||||
> 注意: 2026-03-19 修复了无名 BLOCK DATA 提取问题，单元数从 303 增加到 304
|
||||
|
||||
### Include 文件
|
||||
|
||||
```
|
||||
tlusty/extracted/*.FOR
|
||||
├── IMPLIC.FOR # 隐式类型声明
|
||||
├── BASICS.FOR # 基本参数和物理常数
|
||||
├── ITERAT.FOR # 迭代控制参数
|
||||
├── ALIPAR.FOR # ALI 参数
|
||||
├── ATOMIC.FOR # 原子数据
|
||||
├── MODELQ.FOR # 模型物理量
|
||||
├── ODFPAR.FOR # ODF 参数
|
||||
└── ARRAY1.FOR # 主工作数组
|
||||
```
|
||||
|
||||
### 编译配置
|
||||
|
||||
**关键编译选项**:
|
||||
```makefile
|
||||
FFLAGS = -O3 -fno-automatic -mcmodel=large
|
||||
```
|
||||
|
||||
- `-mcmodel=large`: 支持 >2GB 地址空间
|
||||
- `-fno-automatic`: 所有变量默认为静态存储（兼容旧Fortran代码）
|
||||
- **不要使用** `-ffixed-line-length-none`: 会将第73-80列的注释区当作代码解析
|
||||
|
||||
### 编译验证
|
||||
|
||||
```bash
|
||||
cd tlusty/extracted && make clean && make
|
||||
# 生成: tlusty_extracted (1,940,488 bytes)
|
||||
|
||||
# 直接编译
|
||||
gfortran -fno-automatic -mcmodel=large -O3 -o tlusty.exe tlusty208.f
|
||||
# 生成: tlusty.exe (1,997,416 bytes)
|
||||
```
|
||||
|
||||
**结论**: 功能等价，拆分编译文件更小 (-2.9%)
|
||||
|
||||
### 拆分编译 vs 直接编译对比
|
||||
|
||||
| 方面 | 直接编译 | 拆分编译 |
|
||||
|------|---------|---------|
|
||||
| 文件大小 | 1,997,416 B | 1,940,488 B |
|
||||
| 功能 | 相同 | 相同 |
|
||||
| 增量编译 | ❌ | ✅ |
|
||||
| 代码定位 | 困难 | 简单 |
|
||||
|
||||
### 无 COMMON 依赖的纯函数 (198个)
|
||||
|
||||
可独立测试和重构的单元:
|
||||
```
|
||||
ACCEL2, ALIFR1, ALIFR3, ALIFR6, ALIFRK, ALISK1, ALISK2, ALIST1, ALIST2,
|
||||
ANGSET, BETAH, BHE, BKHSGO, BPOP, BPOPE, BPOPF, BPOPT, BRE, BREZ,
|
||||
BRTE, BRTEZ, BUTLER, CARBON, CEH12, CHANGE, CHCKSE, CHEAV, CHEAVJ,
|
||||
CIA_H2H, CIA_H2H2, CIA_H2HE, CIA_HHE, CION, CKOEST, COLH, COLHE,
|
||||
COLLHE, CONCOR, CORRWM, CROSS, CROSSD, CSPEC, DIELRC, DIETOT, DIVSTR,
|
||||
DMEVAL, DOPGAM, DWNFR, DWNFR0, DWNFR1, EINT, EMAT, ENTENE, ERFCIN,
|
||||
ERFCX, EXPINT, EXPINX, EXPO, FFCROS, GAMI, GAMSP, GAULEG, GAUNT,
|
||||
GETWRD, GFREE0, GFREE1, GFREED, GNTK, GRCOR, GREYD, GRIDP, H2MINUS,
|
||||
HEPHOT, HIDALG, IJALI2, IJALIS, INCLDY, INDEXX, INIFRS, INILAM, INTERP,
|
||||
INTHYD, INTLEM, INTXEN, IRC, LAGRAN, LAGUER, LEMINI, LEVGRP, LEVSET,
|
||||
LEVSOL, LINEQS, LINSEL, LINSET, LINSPL, LOCATE, LTEGR, LUCY, LYMLIN,
|
||||
MATGEN, MATINV, MEANOP, MEANOPT, MINV3, NEWPOP, NSTOUT, ODF1, ODFFR,
|
||||
ODFHST, ODFHYD, ODFHYS, ODFMER, OPACFL, OPADD0, OPAHST, OPAINI, OPCTAB,
|
||||
OSCCOR, OUTPUT, PFCNO, PFFE, PFHEAV, PFNI, PFSPEC, PRCHAN, PRD, PRDINI,
|
||||
PRINC, PRNT, PROFSP, PSOLVE, PZERT, QUARTC, QUIT, RADPRE, RAPH, RATES1,
|
||||
RATMAL, RATMAT, RATSP1, RAYINI, RAYSET, RDATAX, READBF, RECHCK, REFLEV,
|
||||
REIMAN, RHOEOS, RHONEN, ROSSOP, ROSSTD, RTEDF2, RTEFE2, RTESOL, RTE_SC,
|
||||
SABOLF, SBFCH, SBFHE1, SBFHMI, SBFHMI_OLD, SBFOH, SFFHMI, SFFHMI_ADD,
|
||||
SGHE12, SGMER0, SGMER1, SGMERD, SIGAVE, SIGK, SIGMAR, SPSIGK, SRTFRQ,
|
||||
STARK0, STARKA, SWITCH, SZIRC, TDPINI, TIMING, TIOPF, TLUSTY, TRAINI,
|
||||
TRIDAG, UBETA, VERN16, VERN18, VERN20, VERN26, VERNER, VISINI, VOIGT,
|
||||
VOIGTE, WN, WNSTOR, XENINI, XK2DOP, YINT, YLINTP, ZMRHO
|
||||
```
|
||||
---
|
||||
|
||||
## SYNSPEC54.F 拆分工作 (2026-03-18)
|
||||
|
||||
### 任务：将单文件拆分为多个独立模块
|
||||
|
||||
**执行流程:**
|
||||
|
||||
#### 1. 创建提取脚本 `extract_fortran.py`
|
||||
|
||||
```python
|
||||
# 核心功能:
|
||||
# - 正则匹配 SUBROUTINE/FUNCTION/PROGRAM/BLOCK DATA
|
||||
# - 查找对应的 END 语句确定边界
|
||||
# - 提取到独立 .f 文件
|
||||
# - 分析 COMMON 块依赖
|
||||
# - 生成 Makefile
|
||||
```
|
||||
|
||||
#### 2. 运行提取
|
||||
|
||||
```bash
|
||||
cd /home/fmq/program/tlusty/tl208-s54/rust
|
||||
python3 extract_fortran.py synspec/synspec54.f synspec/extracted/
|
||||
cp synspec/*.FOR synspec/extracted/
|
||||
```
|
||||
|
||||
#### 3. 提取结果
|
||||
|
||||
| 项目 | 数量 |
|
||||
|------|------|
|
||||
| 程序单元 | 168 |
|
||||
| 子程序 (SUBROUTINE) | 134 |
|
||||
| 函数 (FUNCTION) | 33 |
|
||||
| 主程序 (PROGRAM) | 1 |
|
||||
| 总代码行数 | 23,050 |
|
||||
| 无 COMMON 依赖的纯函数 | 93 |
|
||||
|
||||
#### 4. 编译配置
|
||||
|
||||
**关键编译选项** (解决大型 COMMON 数组链接问题):
|
||||
```makefile
|
||||
FFLAGS = -O3 -fno-automatic -mcmodel=large
|
||||
```
|
||||
|
||||
- `-mcmodel=large`: 支持 >2GB 地址空间
|
||||
- `-fno-automatic`: 所有变量默认为静态存储（兼容旧Fortran代码）
|
||||
- **不要使用** `-ffixed-line-length-none`: 会将第73-80列的注释区当作代码解析
|
||||
|
||||
#### 5. 编译验证
|
||||
|
||||
```bash
|
||||
cd synspec/extracted && make clean && make
|
||||
# 生成: synspec_extracted (1,000,408 bytes)
|
||||
```
|
||||
|
||||
**对比原始编译:**
|
||||
```bash
|
||||
gfortran -O3 -fno-automatic -mcmodel=large -o synspec_direct.exe synspec54.f
|
||||
# 生成: synspec_direct.exe (1,044,928 bytes)
|
||||
```
|
||||
|
||||
**结论**: 功能完全等价，拆分编译更小 (-4.3%)
|
||||
|
||||
### 生成的文件结构
|
||||
|
||||
```
|
||||
synspec/extracted/
|
||||
├── synspec.f # 主程序 (174行)
|
||||
├── start.f # 子程序 (107行)
|
||||
├── sbfhmi.f # H⁻ 光电离截面函数 (42行)
|
||||
├── expint.f # 指数积分函数 (18行)
|
||||
├── ... # 共168个 .f 文件
|
||||
├── PARAMS.FOR # 参数定义 (include)
|
||||
├── MODELP.FOR # 模型参数 (include)
|
||||
├── LINDAT.FOR # 谱线数据 (include)
|
||||
├── SYNTHP.FOR # 合成谱参数 (include)
|
||||
├── WINCOM.FOR # 窗口通信 (include)
|
||||
├── Makefile # 自动构建
|
||||
├── _SUMMARY.txt # 提取摘要
|
||||
├── _COMMON_ANALYSIS.txt # COMMON 依赖分析
|
||||
└── _PURE_UNITS.txt # 纯函数列表
|
||||
```
|
||||
|
||||
### COMMON 块分析结果
|
||||
|
||||
**有 COMMON 依赖的单元**: 75 个
|
||||
**唯一 COMMON 块**: 68 个
|
||||
|
||||
主要 COMMON 块:
|
||||
- `BLAPAR`, `LIMPAR` - 谱线参数
|
||||
- `EMFLUX` - 辐射流
|
||||
- `RTEOPA` - 辐射转移不透明度
|
||||
- `NLTPOP` - 非LTE布居数
|
||||
- `lasers` - 激光数据处理
|
||||
|
||||
### 拆分编译 vs 直接编译对比
|
||||
|
||||
| 方面 | 直接编译 | 拆分编译 |
|
||||
|------|---------|---------|
|
||||
| 文件大小 | 1,044,928 B | 1,000,408 B |
|
||||
| 功能 | 相同 | 相同 |
|
||||
| 增量编译 | ❌ | ✅ |
|
||||
| 代码定位 | 困难 | 简单 |
|
||||
| 模块化重构 | 困难 | 容易 |
|
||||
|
||||
### 提取脚本位置
|
||||
|
||||
```
|
||||
extract_fortran.py
|
||||
```
|
||||
|
||||
### 推荐用法
|
||||
|
||||
```bash
|
||||
# 开发/调试/重构
|
||||
cd synspec/extracted && make
|
||||
|
||||
# 生产环境/快速编译
|
||||
cd synspec && gfortran -O3 -fno-automatic -mcmodel=large -o synspec.exe synspec54.f
|
||||
```
|
||||
|
||||
### 无 COMMON 依赖的纯函数 (93个)
|
||||
|
||||
可独立测试和重构的函数:
|
||||
```
|
||||
CARBON, CHANGE, CHCKAB, CIA_H2H, CIA_H2H2, CIA_H2HE, CIA_HHE,
|
||||
COUNT_WORDS, DENSIT, DIVHE2, DIVSTR, DWNFR0, DWNFR1, EPS,
|
||||
EXOPF, EXPINT, EXTPRF, FEAUTR, GAMHE, GAUNT, GETWRD, GFREE,
|
||||
GNTK, GRIEM, H2MINUS, H2OPF, HE2SET, HE2SEW, HEPHOT, HESET,
|
||||
HIDALG, HYDINI, HYDTAB, HYLSET, HYLSEW, INIBLM, INKUR, INPBF,
|
||||
INTERP, INTHYD, INTRP, INTXEN, IRWPF, ISPEC, LEVSOL, LINEQS,
|
||||
LOCATE, LYMLIN, MATINV, MOLOP, MPARTF, OPADD, PARTDV, PARTF,
|
||||
PFFE, PFHEAV, PFNI, PFSPEC, PHTX, QUIT, RATMAT, READBF,
|
||||
REIMAN, SABOLF, SBFCH, SBFHE1, SBFHMI, SBFHMI_OLD, SBFOH,
|
||||
SETRAY, SFFHMI, SFFHMI_OLD, SGHE12, SGMERG, SPSIGK, STARK0,
|
||||
STARKA, STARKIR, STATE0, SYNSPEC, TINT, TRIDAG, VELSET,
|
||||
VOIGTE, VOPF, WGTJH1, WN, WNSTOR, WTOT, XENINI, XK2DOP, YINT, YLINTP
|
||||
```
|
||||
|
||||
---
|
||||
|
||||
## 功能验证测试 (2026-03-19)
|
||||
|
||||
### 测试环境变量
|
||||
|
||||
```bash
|
||||
export TL208=/home/fmq/program/tlusty
|
||||
export TLUSTY=$TL208/tl208-s54
|
||||
export LINELIST=$TL208/linelist
|
||||
export IRON=$TL208/irondata
|
||||
export OPTABLES=$TL208/optables
|
||||
```
|
||||
|
||||
### 测试目录
|
||||
|
||||
```
|
||||
tests/tlusty/hhe/ # H-He 模型测试用例
|
||||
├── hhe35lt.5 # LTE 模型输入
|
||||
├── hhe35nc.5 # NLTE continua 模型输入
|
||||
├── hhe35nl.5 # NLTE with lines 模型输入
|
||||
└── hhe35*.7,9,14 # 预期输出文件
|
||||
```
|
||||
|
||||
### 测试流程
|
||||
|
||||
```bash
|
||||
cd /home/fmq/program/tlusty/tl208-s54/rust/tests/tlusty
|
||||
|
||||
# 创建测试目录
|
||||
mkdir -p test_extracted
|
||||
cd test_extracted
|
||||
cp ../hhe/*.5 .
|
||||
ln -sf $TLUSTY/data data
|
||||
|
||||
# 设置环境变量
|
||||
export TL208=/home/fmq/program/tlusty
|
||||
export TLUSTY=$TL208/tl208-s54
|
||||
export LINELIST=$TL208/linelist
|
||||
export IRON=$TL208/irondata
|
||||
export OPTABLES=$TL208/optables
|
||||
|
||||
# 可执行文件路径
|
||||
EXE=../../tlusty/extracted/build/tlusty_extracted
|
||||
|
||||
# 测试1: LTE 模型 (从零开始)
|
||||
$EXE < hhe35lt.5 > hhe35lt.6
|
||||
cp fort.7 hhe35lt.7; cp fort.9 hhe35lt.9; cp fort.14 hhe35lt.14
|
||||
|
||||
# 测试2: NLTE continua (使用 LTE 作为初始模型)
|
||||
cp hhe35lt.7 fort.8
|
||||
$EXE < hhe35nc.5 > hhe35nc.6
|
||||
cp fort.7 hhe35nc.7; cp fort.9 hhe35nc.9; cp fort.14 hhe35nc.14
|
||||
|
||||
# 测试3: NLTE with lines (使用 NC 作为初始模型)
|
||||
cp hhe35nc.7 fort.8
|
||||
$EXE < hhe35nl.5 > hhe35nl.6
|
||||
cp fort.7 hhe35nl.7; cp fort.9 hhe35nl.9; cp fort.14 hhe35nl.14
|
||||
|
||||
# 验证: 与原始结果比较
|
||||
diff hhe35lt.7 ../hhe/hhe35lt.7
|
||||
diff hhe35nc.7 ../hhe/hhe35nc.7
|
||||
diff hhe35nl.7 ../hhe/hhe35nl.7
|
||||
```
|
||||
|
||||
### 测试结果
|
||||
|
||||
| 测试用例 | 拆分编译 | 直接编译 | 原始结果 |
|
||||
|----------|----------|----------|----------|
|
||||
| hhe35lt (LTE) | ✓ 通过 | ✓ 通过 | ✓ 相同 |
|
||||
| hhe35nc (NLTE continua) | ✓ 通过 | ✓ 通过 | ✓ 相同 |
|
||||
| hhe35nl (NLTE lines) | ✓ 通过 | ✓ 通过 | ✓ 相同 |
|
||||
|
||||
**MD5 校验和 (hhe35nl.7)**:
|
||||
```
|
||||
01f3169947ca24bf1c989619b83ae8f2
|
||||
```
|
||||
|
||||
**结论**: 拆分编译与直接编译输出完全相同，功能验证通过
|
||||
|
||||
---
|
||||
|
||||
## SYNSPEC54 功能验证测试 (2026-03-19)
|
||||
|
||||
### 测试目录
|
||||
|
||||
```
|
||||
tests/synspec/hhe/
|
||||
├── hhe35nl.5 # 输入文件
|
||||
├── hhe35nl.7 # 模型大气 (来自 TLUSTY 测试)
|
||||
├── fort.55.con # 附加输入文件
|
||||
├── data # 数据目录路径文件 (内容: $TLUSTY/data)
|
||||
└── results/ # 预期输出
|
||||
├── hhe35nl.spec # 合成光谱
|
||||
├── hhe35nl.cont # 连续谱
|
||||
└── hhe35nl.iden # 谱线标识
|
||||
```
|
||||
|
||||
### 测试流程
|
||||
|
||||
```bash
|
||||
cd /home/fmq/program/tlusty/tl208-s54/rust/tests/synspec/hhe
|
||||
|
||||
# 设置环境变量
|
||||
export TL208=/home/fmq/program/tlusty
|
||||
export TLUSTY=$TL208/tl208-s54
|
||||
export LINELIST=$TL208/linelist
|
||||
export IRON=$TL208/irondata
|
||||
export OPTABLES=$TL208/optables
|
||||
|
||||
# 准备输入文件
|
||||
cp hhe35nl.7 fort.8
|
||||
ln -sf fort.55.con fort.55
|
||||
ln -sf $TLUSTY/data/gfATO.dat fort.19
|
||||
|
||||
# 关键: data 必须是符号链接指向数据目录
|
||||
rm -f data
|
||||
ln -sf $TLUSTY/data data
|
||||
|
||||
# 可执行文件路径
|
||||
EXE_ORIG=$TLUSTY/synspec/synspec.exe
|
||||
EXE_DIRECT=../../synspec/synspec_direct.exe
|
||||
EXE_EXTRACTED=../../synspec/extracted/build/synspec_extracted
|
||||
|
||||
# 测试原始版本
|
||||
$EXE_ORIG < hhe35nl.5 > hhe35nl_orig.log
|
||||
cp fort.7 hhe35nl_orig.spec; cp fort.17 hhe35nl_orig.cont
|
||||
|
||||
# 测试直接编译版本
|
||||
rm -f fort.7 fort.17 fort.12
|
||||
$EXE_DIRECT < hhe35nl.5 > hhe35nl_direct.log
|
||||
cp fort.7 hhe35nl_direct.spec; cp fort.17 hhe35nl_direct.cont
|
||||
|
||||
# 测试拆分编译版本
|
||||
rm -f fort.7 fort.17 fort.12
|
||||
$EXE_EXTRACTED < hhe35nl.5 > hhe35nl_extracted.log
|
||||
cp fort.7 hhe35nl_extracted.spec; cp fort.17 hhe35nl_extracted.cont
|
||||
|
||||
# 验证
|
||||
diff hhe35nl_orig.spec hhe35nl_direct.spec
|
||||
diff hhe35nl_orig.spec hhe35nl_extracted.spec
|
||||
|
||||
# 恢复 data 文件
|
||||
rm -f data
|
||||
echo "/home/fmq/program/tlusty/tl208-s54/data" > data
|
||||
```
|
||||
|
||||
### 测试结果
|
||||
|
||||
| 测试用例 | 原始程序 | 直接编译 | 拆分编译 |
|
||||
|----------|----------|----------|----------|
|
||||
| hhe35nl (NLTE lines) | ✓ 通过 | ✓ 通过 | ✓ 相同 |
|
||||
|
||||
**MD5 校验和 (hhe35nl.spec)**:
|
||||
```
|
||||
7925533b21b16d6bcdfff40e626cab83
|
||||
```
|
||||
|
||||
**注意事项**:
|
||||
- `data` 文件/符号链接必须正确设置，否则报错 `Cannot open file './data/h1.dat': Not a directory`
|
||||
- 拆分编译程序与原始程序输出完全相同，功能验证通过
|
||||
438
scripts/extract_fortran_data.py
Normal file
438
scripts/extract_fortran_data.py
Normal file
@ -0,0 +1,438 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
从 Fortran 源文件提取数组数据，生成 Rust data.rs
|
||||
|
||||
用法:
|
||||
python3 scripts/extract_fortran_data.py
|
||||
|
||||
输出: src/data.rs
|
||||
"""
|
||||
|
||||
import re
|
||||
from pathlib import Path
|
||||
|
||||
|
||||
def parse_fortran_file(filepath: Path, global_params: dict = None) -> list[dict]:
|
||||
"""解析单个 Fortran 文件中的数组
|
||||
|
||||
Args:
|
||||
filepath: Fortran 文件路径
|
||||
global_params: 从 include 文件中提取的全局参数表
|
||||
"""
|
||||
if global_params is None:
|
||||
global_params = {}
|
||||
|
||||
with open(filepath, 'r') as f:
|
||||
content = f.read()
|
||||
|
||||
arrays = {}
|
||||
|
||||
# 0. 预处理
|
||||
# 先清理每行的 Fortran 注释 (! 后面的内容)
|
||||
# 同时移除 Fortran 77 风格的注释行 (以 C 或 * 开头)
|
||||
lines = content.split('\n')
|
||||
cleaned_lines = []
|
||||
for line in lines:
|
||||
# Fortran 77 注释行 (第1列是 C, c, *, 或完全空行)
|
||||
if len(line) > 0 and line[0] in 'Cc*':
|
||||
continue # 跳过整行注释
|
||||
# Fortran 90 行内注释
|
||||
if '!' in line:
|
||||
line = line.split('!')[0]
|
||||
cleaned_lines.append(line)
|
||||
|
||||
# 再合并 Fortran 续行 (第6列是 *, +, &, 数字, 或字母)
|
||||
# Fortran 允许使用字母作为续行标记 (A, B, C, ... 用于超过9个续行)
|
||||
merged_lines = []
|
||||
for line in cleaned_lines:
|
||||
# 检查是否是续行 (第6列是 *, +, &, 数字, 或非空格字符)
|
||||
if len(line) >= 6 and line[5] != ' ' and line[5] not in '\n\r\t':
|
||||
# 续行: 追加到上一行 (去掉前6列)
|
||||
if merged_lines:
|
||||
merged_lines[-1] += ' ' + line[6:].strip()
|
||||
else:
|
||||
merged_lines.append(line)
|
||||
content = '\n'.join(merged_lines)
|
||||
|
||||
# 1. 首先解析所有 parameter 语句，建立局部常量表
|
||||
# 合并全局参数和局部参数
|
||||
param_table = dict(global_params) # 复制全局参数
|
||||
param_pattern = r'parameter\s*\(([^)]+)\)'
|
||||
for match in re.finditer(param_pattern, content, re.IGNORECASE):
|
||||
params_str = match.group(1)
|
||||
for param in params_str.split(','):
|
||||
param = param.strip()
|
||||
if '=' in param:
|
||||
name, val = param.split('=', 1)
|
||||
name = name.strip().lower()
|
||||
val = val.strip().lower()
|
||||
# 尝试解析为整数或浮点数
|
||||
try:
|
||||
# 先尝试整数
|
||||
if '.' not in val and 'e' not in val and 'd' not in val:
|
||||
param_table[name] = int(val)
|
||||
else:
|
||||
# 浮点数，转换为整数（用于数组维度）
|
||||
val = val.replace('d', 'e')
|
||||
param_table[name] = int(float(val))
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
# 2. 解析 dimension 语句
|
||||
# dimension p4a(22), p4b(10,28), adi(nni), ...
|
||||
# 注意: 使用 [ \t] 代替 \s 避免跨行匹配
|
||||
dim_pattern = r'dimension[ \t]+([a-z0-9_,() \t]+)'
|
||||
for match in re.finditer(dim_pattern, content, re.IGNORECASE):
|
||||
dim_str = match.group(1)
|
||||
# 清理 dim_str - 移除可能包含的下一个关键字
|
||||
for keyword in ['\nreal', '\ninteger', '\ncomplex', '\nlogical', '\ncharacter',
|
||||
'\ndimension', '\ndata', '\nparameter', '\nequivalence']:
|
||||
if keyword in dim_str.lower():
|
||||
dim_str = dim_str[:dim_str.lower().find(keyword)]
|
||||
break
|
||||
arr_pattern = r'(\w+)\s*\(([^)]+)\)'
|
||||
for arr_match in re.finditer(arr_pattern, dim_str):
|
||||
name = arr_match.group(1).lower()
|
||||
dims_str = arr_match.group(2)
|
||||
# 解析维度，支持常量和 parameter 变量
|
||||
dims = []
|
||||
valid = True
|
||||
for d in dims_str.split(','):
|
||||
d = d.strip().lower()
|
||||
if d in param_table:
|
||||
dims.append(param_table[d])
|
||||
else:
|
||||
try:
|
||||
dims.append(int(d))
|
||||
except ValueError:
|
||||
valid = False
|
||||
break
|
||||
if valid and dims:
|
||||
arrays[name] = {"name": name, "dims": dims, "data": None, "source": filepath.name}
|
||||
|
||||
# 2.5 解析类型声明中的数组
|
||||
# REAL frac(MR), INTEGER arr(10), REAL*4 arr(10), CHARACTER*10 str(5), etc.
|
||||
# 注意: 使用 [ \t] 代替 \s 避免跨行匹配
|
||||
type_decl_pattern = r'(real(?:\*[\d]+)?|integer(?:\*[\d]+)?|complex(?:\*[\d]+)?|logical(?:\*[\d]+)?|character(?:\*[\d]+)?)[ \t]+([a-z0-9_,() \t]+)'
|
||||
for match in re.finditer(type_decl_pattern, content, re.IGNORECASE):
|
||||
decl_str = match.group(2)
|
||||
# 清理 decl_str - 移除可能包含的下一个类型声明
|
||||
for keyword in ['\nreal', '\ninteger', '\ncomplex', '\nlogical', '\ncharacter',
|
||||
'\ndimension', '\ndata', '\nparameter', '\nequivalence']:
|
||||
if keyword in decl_str.lower():
|
||||
decl_str = decl_str[:decl_str.lower().find(keyword)]
|
||||
break
|
||||
|
||||
# 匹配变量名(维度)
|
||||
arr_pattern = r'(\w+)\s*\(([^)]+)\)'
|
||||
for arr_match in re.finditer(arr_pattern, decl_str):
|
||||
name = arr_match.group(1).lower()
|
||||
if name in arrays:
|
||||
continue # 已有定义
|
||||
dims_str = arr_match.group(2)
|
||||
# 解析维度
|
||||
dims = []
|
||||
valid = True
|
||||
for d in dims_str.split(','):
|
||||
d = d.strip().lower()
|
||||
if d in param_table:
|
||||
dims.append(param_table[d])
|
||||
else:
|
||||
try:
|
||||
dims.append(int(d))
|
||||
except ValueError:
|
||||
valid = False
|
||||
break
|
||||
if valid and dims:
|
||||
arrays[name] = {"name": name, "dims": dims, "data": None, "source": filepath.name}
|
||||
|
||||
# 3. 解析 data 语句 (支持多行)
|
||||
# data name / val1, val2, ... /
|
||||
data_pattern = r'data\s+(\w+)\s*/\s*([^/]+)\s*/'
|
||||
for match in re.finditer(data_pattern, content, re.IGNORECASE | re.DOTALL):
|
||||
name = match.group(1).lower()
|
||||
data_str = match.group(2)
|
||||
|
||||
if name not in arrays:
|
||||
arrays[name] = {"name": name, "dims": [], "data": None, "source": filepath.name}
|
||||
|
||||
values = parse_data_values(data_str)
|
||||
arrays[name]["data"] = values
|
||||
|
||||
# 4. 处理 parameter 语句中的标量常量（用于导出）
|
||||
for match in re.finditer(param_pattern, content, re.IGNORECASE):
|
||||
params_str = match.group(1)
|
||||
for param in params_str.split(','):
|
||||
param = param.strip()
|
||||
if '=' in param:
|
||||
name, val = param.split('=', 1)
|
||||
name = name.strip().lower()
|
||||
val = val.strip().lower()
|
||||
if name not in arrays:
|
||||
try:
|
||||
val = val.replace('d', 'e')
|
||||
arrays[name] = {"name": name, "dims": [], "data": [float(val)], "source": filepath.name, "is_param": True}
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
return list(arrays.values())
|
||||
|
||||
|
||||
def parse_data_values(data_str: str) -> list[float]:
|
||||
"""解析 DATA 语句中的数值，处理重复语法如 7*1.387"""
|
||||
values = []
|
||||
|
||||
# 清理
|
||||
lines = data_str.split('\n')
|
||||
cleaned_lines = []
|
||||
for line in lines:
|
||||
line = line.strip()
|
||||
if line.startswith('*'):
|
||||
line = line[1:].strip()
|
||||
cleaned_lines.append(line)
|
||||
data_str = ' '.join(cleaned_lines)
|
||||
|
||||
for part in data_str.split(','):
|
||||
part = part.strip()
|
||||
if not part:
|
||||
continue
|
||||
|
||||
# 移除末尾的 / (DATA 语句结束符)
|
||||
part = part.rstrip('/')
|
||||
|
||||
# 处理重复语法: "7*1.387"
|
||||
if '*' in part and not part.startswith('-'):
|
||||
match = re.match(r'(\d+)\s*\*\s*(-?[\d.]+)', part)
|
||||
if match:
|
||||
count = int(match.group(1))
|
||||
val = float(match.group(2))
|
||||
values.extend([val] * count)
|
||||
continue
|
||||
|
||||
try:
|
||||
# 处理 Fortran 科学计数法
|
||||
# 处理 "- 14.2" 这种中间有空格的负数
|
||||
val = part.replace('d', 'e').replace('D', 'e')
|
||||
# 移除负号和数字之间的空格
|
||||
val = re.sub(r'-\s+(\d)', r'-\1', val)
|
||||
# 移除科学计数法中的多余空格 (如 "1.48 e-2" -> "1.48e-2")
|
||||
val = re.sub(r'(\d)\s+([eEdD])', r'\1\2', val)
|
||||
values.append(float(val))
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
return values
|
||||
|
||||
|
||||
def generate_data_rs(all_arrays: dict[str, list[dict]]) -> str:
|
||||
"""生成 src/data.rs 内容"""
|
||||
lines = []
|
||||
lines.append("//! Fortran 数据数组自动导出")
|
||||
lines.append("//!")
|
||||
lines.append("//! 由 extract_fortran_data.py 自动生成，请勿手动修改")
|
||||
lines.append("")
|
||||
|
||||
# 收集已使用的名称，避免重复
|
||||
used_names = set()
|
||||
|
||||
# 按源文件分组
|
||||
for source, arrays in sorted(all_arrays.items()):
|
||||
# 过滤有数据的数组
|
||||
valid_arrays = [a for a in arrays if a.get("data") and len(a["data"]) > 0]
|
||||
if not valid_arrays:
|
||||
continue
|
||||
|
||||
lines.append(f"// ========== {source} ==========")
|
||||
lines.append("")
|
||||
|
||||
for arr in valid_arrays:
|
||||
base_name = arr["name"].upper()
|
||||
# 清理名称中的特殊字符
|
||||
base_name = re.sub(r'[^A-Z0-9_]', '', base_name)
|
||||
|
||||
# 所有变量都添加文件名前缀，避免命名冲突
|
||||
prefix = Path(source).stem.upper()[:8] # 取文件名前8个字符
|
||||
name = f"{prefix}_{base_name}"
|
||||
|
||||
# 如果加上前缀后仍有冲突，添加序号
|
||||
if name in used_names:
|
||||
counter = 1
|
||||
while f"{name}_{counter}" in used_names:
|
||||
counter += 1
|
||||
name = f"{name}_{counter}"
|
||||
|
||||
used_names.add(name)
|
||||
|
||||
dims = arr["dims"]
|
||||
data = arr["data"]
|
||||
|
||||
if not data:
|
||||
continue
|
||||
|
||||
total_size = len(data)
|
||||
|
||||
# 跳过单值 parameter
|
||||
if arr.get("is_param") and total_size == 1:
|
||||
lines.append(f"/// {arr['name']} (from {source})")
|
||||
lines.append(f"pub const {name}: f64 = {data[0]};")
|
||||
lines.append("")
|
||||
continue
|
||||
|
||||
if len(dims) == 0:
|
||||
# 未知维度，用 Vec 格式输出以便检查
|
||||
lines.append(f"/// {arr['name']} (from {source}, 未知维度，共 {len(data)} 个值)")
|
||||
lines.append(f"pub const {name}: [f64; {len(data)}] = [")
|
||||
for i, val in enumerate(data):
|
||||
if i % 10 == 0:
|
||||
lines.append(" ")
|
||||
lines[-1] += f"{val},"
|
||||
lines.append("];")
|
||||
lines.append("")
|
||||
|
||||
elif len(dims) == 1:
|
||||
# 1D 数组 - 检查数据量是否匹配
|
||||
expected_size = dims[0]
|
||||
if len(data) != expected_size:
|
||||
print(f"警告: {name} 期望 {expected_size} 个值，实际 {len(data)} 个，跳过")
|
||||
continue
|
||||
|
||||
lines.append(f"/// {arr['name']}({dims[0]}) from {source}")
|
||||
lines.append(f"pub const {name}: [f64; {dims[0]}] = [")
|
||||
for i, val in enumerate(data):
|
||||
if i % 10 == 0:
|
||||
lines.append(" ")
|
||||
lines[-1] += f"{val},"
|
||||
lines.append("];")
|
||||
lines.append("")
|
||||
|
||||
elif len(dims) == 2:
|
||||
# 2D 数组 - 直接转换为 Rust 行优先格式
|
||||
nj, ni = dims[0], dims[1]
|
||||
expected_size = nj * ni
|
||||
|
||||
if len(data) < expected_size:
|
||||
print(f"警告: {name} 期望 {expected_size} 个值，实际 {len(data)} 个，跳过")
|
||||
continue
|
||||
|
||||
lines.append(f"/// {arr['name']}({nj}, {ni}) from {source}")
|
||||
lines.append(f"/// 已转换为 Rust 行优先格式")
|
||||
lines.append(f"pub const {name}: [[f64; {ni}]; {nj}] = [")
|
||||
|
||||
# 列优先 → 行优先 转换
|
||||
for j in range(nj):
|
||||
row = []
|
||||
for i in range(ni):
|
||||
idx = j + i * nj # Fortran 列优先索引
|
||||
row.append(str(data[idx]))
|
||||
lines.append(f" [{','.join(row)}],")
|
||||
|
||||
lines.append("];")
|
||||
lines.append("")
|
||||
|
||||
# 不再需要转换函数和 getter，2D 数组直接生成为 const
|
||||
|
||||
return '\n'.join(lines)
|
||||
|
||||
|
||||
def parse_include_files(extracted_dir: Path) -> dict:
|
||||
"""解析 .FOR include 文件中的全局参数"""
|
||||
global_params = {}
|
||||
|
||||
# 扫描 .FOR 文件
|
||||
for for_file in extracted_dir.glob("*.FOR"):
|
||||
try:
|
||||
content = for_file.read_text()
|
||||
except:
|
||||
# 也尝试 tlusty/ 根目录
|
||||
for_file = Path("tlusty") / for_file.name
|
||||
if for_file.exists():
|
||||
content = for_file.read_text()
|
||||
else:
|
||||
continue
|
||||
|
||||
# 清理注释
|
||||
lines = []
|
||||
for line in content.split('\n'):
|
||||
if '!' in line:
|
||||
line = line.split('!')[0]
|
||||
lines.append(line)
|
||||
content = '\n'.join(lines)
|
||||
|
||||
# 解析 parameter 语句
|
||||
param_pattern = r'parameter\s*\(([^)]+)\)'
|
||||
for match in re.finditer(param_pattern, content, re.IGNORECASE):
|
||||
params_str = match.group(1)
|
||||
for param in params_str.split(','):
|
||||
param = param.strip()
|
||||
if '=' in param:
|
||||
name, val = param.split('=', 1)
|
||||
name = name.strip().lower()
|
||||
val = val.strip().lower()
|
||||
try:
|
||||
if '.' not in val and 'e' not in val and 'd' not in val:
|
||||
global_params[name] = int(val)
|
||||
else:
|
||||
val = val.replace('d', 'e')
|
||||
global_params[name] = int(float(val))
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
return global_params
|
||||
|
||||
|
||||
def main():
|
||||
# 扫描 tlusty/extracted 目录
|
||||
extracted_dir = Path("tlusty/extracted")
|
||||
|
||||
if not extracted_dir.exists():
|
||||
print(f"错误: 目录不存在: {extracted_dir}")
|
||||
return
|
||||
|
||||
# 首先解析 include 文件中的全局参数
|
||||
global_params = parse_include_files(extracted_dir)
|
||||
print(f"从 .FOR include 文件中提取了 {len(global_params)} 个全局参数")
|
||||
|
||||
all_arrays = {}
|
||||
|
||||
# 扫描所有 .f 文件
|
||||
for fortran_file in sorted(extracted_dir.glob("*.f")):
|
||||
arrays = parse_fortran_file(fortran_file, global_params)
|
||||
if arrays:
|
||||
all_arrays[fortran_file.name] = arrays
|
||||
print(f"解析: {fortran_file.name} -> {len(arrays)} 个数组")
|
||||
|
||||
# 统计
|
||||
total_arrays = sum(len(arrs) for arrs in all_arrays.values())
|
||||
arrays_with_data = sum(
|
||||
1 for arrs in all_arrays.values()
|
||||
for a in arrs if a.get("data") and len(a["data"]) > 0
|
||||
)
|
||||
arrays_2d = sum(
|
||||
1 for arrs in all_arrays.values()
|
||||
for a in arrs if len(a.get("dims", [])) == 2 and a.get("data")
|
||||
)
|
||||
|
||||
print()
|
||||
print("=" * 60)
|
||||
print(f"总计: {total_arrays} 个数组, {arrays_with_data} 个有数据, {arrays_2d} 个 2D 数组")
|
||||
print("=" * 60)
|
||||
|
||||
# 生成 data.rs
|
||||
output_path = Path("src/data.rs")
|
||||
rust_code = generate_data_rs(all_arrays)
|
||||
|
||||
with open(output_path, 'w') as f:
|
||||
f.write(rust_code)
|
||||
|
||||
print(f"已生成: {output_path}")
|
||||
print()
|
||||
print("在 lib.rs 或 main.rs 中添加:")
|
||||
print(" pub mod data;")
|
||||
print()
|
||||
print("使用方法:")
|
||||
print(" use crate::data::{TT, PN, get_p4b};")
|
||||
print(" let p4b = get_p4b(); // 自动初始化并返回 2D 数组")
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
205
scripts/fortran_to_rust_array.py
Normal file
205
scripts/fortran_to_rust_array.py
Normal file
@ -0,0 +1,205 @@
|
||||
#!/usr/bin/env python3
|
||||
"""
|
||||
将 Fortran DATA 语句转换为 Rust 2D 数组
|
||||
|
||||
用法:
|
||||
python3 scripts/fortran_to_rust_array.py tlusty/extracted/pffe.f
|
||||
|
||||
输出: Rust 代码片段，可直接复制到 .rs 文件中
|
||||
"""
|
||||
|
||||
import re
|
||||
import sys
|
||||
from pathlib import Path
|
||||
|
||||
|
||||
def parse_fortran_arrays(filepath: str) -> list[dict]:
|
||||
"""
|
||||
解析 Fortran 文件中的数组定义和 DATA 语句
|
||||
|
||||
返回: [{"name": "p4a", "dims": [22], "data": [...]}, ...]
|
||||
"""
|
||||
with open(filepath, 'r') as f:
|
||||
content = f.read()
|
||||
|
||||
arrays = {}
|
||||
|
||||
# 1. 解析 dimension 语句
|
||||
# dimension p4a(22), p4b(10,28), ...
|
||||
dim_pattern = r'dimension\s+([a-z0-9_,()\s]+)'
|
||||
for match in re.finditer(dim_pattern, content, re.IGNORECASE):
|
||||
dim_str = match.group(1)
|
||||
# 解析每个数组
|
||||
arr_pattern = r'(\w+)\s*\(([^)]+)\)'
|
||||
for arr_match in re.finditer(arr_pattern, dim_str):
|
||||
name = arr_match.group(1).lower()
|
||||
dims = [int(d.strip()) for d in arr_match.group(2).split(',')]
|
||||
arrays[name] = {"name": name, "dims": dims, "data": None}
|
||||
|
||||
# 2. 解析 data 语句
|
||||
# data p4a / val1, val2, ... /
|
||||
# 或多行:
|
||||
# data p4b /
|
||||
# * val1, val2, ...,
|
||||
# * val3, ... /
|
||||
|
||||
# 先找到所有 data 块
|
||||
data_pattern = r'data\s+(\w+)\s*/\s*([^/]+)\s*/'
|
||||
for match in re.finditer(data_pattern, content, re.IGNORECASE | re.DOTALL):
|
||||
name = match.group(1).lower()
|
||||
data_str = match.group(2)
|
||||
|
||||
if name not in arrays:
|
||||
arrays[name] = {"name": name, "dims": [], "data": None}
|
||||
|
||||
# 解析数值
|
||||
values = parse_data_values(data_str)
|
||||
arrays[name]["data"] = values
|
||||
|
||||
return list(arrays.values())
|
||||
|
||||
|
||||
def parse_data_values(data_str: str) -> list[float]:
|
||||
"""解析 DATA 语句中的数值，处理重复语法如 7*1.387"""
|
||||
values = []
|
||||
|
||||
# 清理: 移除注释、换行，但保留 * 用于重复语法
|
||||
data_str = re.sub(r'[cC]\s*$', '', data_str) # 行尾注释
|
||||
# 移除 Fortran 续行符 * (行首的 *)，但保留数据中的 *
|
||||
lines = data_str.split('\n')
|
||||
cleaned_lines = []
|
||||
for line in lines:
|
||||
line = line.strip()
|
||||
if line.startswith('*'):
|
||||
line = line[1:].strip()
|
||||
cleaned_lines.append(line)
|
||||
data_str = ' '.join(cleaned_lines)
|
||||
|
||||
for part in data_str.split(','):
|
||||
part = part.strip()
|
||||
if not part:
|
||||
continue
|
||||
|
||||
# 处理重复语法: "7*1.387" 或 "7*1.387"
|
||||
if '*' in part and not part.startswith('-'): # 避免把负数当重复
|
||||
# 检查是否真的是重复语法
|
||||
match = re.match(r'(\d+)\s*\*\s*(-?[\d.]+)', part)
|
||||
if match:
|
||||
count = int(match.group(1))
|
||||
val = float(match.group(2))
|
||||
values.extend([val] * count)
|
||||
continue
|
||||
|
||||
try:
|
||||
values.append(float(part))
|
||||
except ValueError:
|
||||
# 跳过无法解析的部分
|
||||
pass
|
||||
|
||||
return values
|
||||
|
||||
|
||||
def generate_rust_code(arrays: list[dict]) -> str:
|
||||
"""生成 Rust 代码"""
|
||||
lines = []
|
||||
lines.append("// 自动生成的数组数据")
|
||||
lines.append("")
|
||||
|
||||
for arr in arrays:
|
||||
name = arr["name"].upper()
|
||||
dims = arr["dims"]
|
||||
data = arr["data"]
|
||||
|
||||
if not data:
|
||||
continue
|
||||
|
||||
total_size = len(data)
|
||||
|
||||
if len(dims) == 1:
|
||||
# 1D 数组
|
||||
lines.append(f"const {name}_RAW: [f64; {total_size}] = [")
|
||||
for i, val in enumerate(data):
|
||||
if i % 10 == 0:
|
||||
lines.append(" ",)
|
||||
lines[-1] += f"{val},"
|
||||
lines.append("];")
|
||||
lines.append(f"static {name}: OnceLock<[f64; {dims[0]}]> = OnceLock::new();")
|
||||
lines.append("")
|
||||
|
||||
elif len(dims) == 2:
|
||||
# 2D 数组
|
||||
nj, ni = dims[0], dims[1]
|
||||
lines.append(f"// {name}: Fortran {name.lower()}({nj}, {ni})")
|
||||
lines.append(f"const {name}_RAW: [f64; {total_size}] = [")
|
||||
for i, val in enumerate(data):
|
||||
if i % 10 == 0:
|
||||
lines.append(" ")
|
||||
lines[-1] += f"{val},"
|
||||
lines.append("];")
|
||||
lines.append(f"static {name}: OnceLock<[[f64; {ni}]; {nj}]> = OnceLock::new();")
|
||||
lines.append("")
|
||||
|
||||
# 添加转换函数
|
||||
lines.append("")
|
||||
lines.append("/// Fortran 列优先 → Rust 行优先")
|
||||
lines.append("const fn fortran_to_rust_2d<const NJ: usize, const NI: usize>(")
|
||||
lines.append(" data: &[f64; NJ * NI],")
|
||||
lines.append(") -> [[f64; NI]; NJ] {")
|
||||
lines.append(" let mut result = [[0.0; NI]; NJ];")
|
||||
lines.append(" let mut i = 0;")
|
||||
lines.append(" while i < NI {")
|
||||
lines.append(" let mut j = 0;")
|
||||
lines.append(" while j < NJ {")
|
||||
lines.append(" result[j][i] = data[j + i * NJ];")
|
||||
lines.append(" j += 1;")
|
||||
lines.append(" }")
|
||||
lines.append(" i += 1;")
|
||||
lines.append(" }")
|
||||
lines.append(" result")
|
||||
lines.append("}")
|
||||
lines.append("")
|
||||
|
||||
# 添加初始化代码
|
||||
lines.append("// 初始化函数中调用:")
|
||||
for arr in arrays:
|
||||
name = arr["name"].upper()
|
||||
dims = arr["dims"]
|
||||
if len(dims) == 2 and arr["data"]:
|
||||
nj, ni = dims[0], dims[1]
|
||||
lines.append(f"let {name.lower()} = {name}.get_or_init(|| fortran_to_rust_2d::<{nj}, {ni}>(&{name}_RAW));")
|
||||
|
||||
return '\n'.join(lines)
|
||||
|
||||
|
||||
def main():
|
||||
if len(sys.argv) < 2:
|
||||
print("用法: python3 scripts/fortran_to_rust_array.py <fortran_file>")
|
||||
print("示例: python3 scripts/fortran_to_rust_array.py tlusty/extracted/pffe.f")
|
||||
sys.exit(1)
|
||||
|
||||
filepath = sys.argv[1]
|
||||
|
||||
if not Path(filepath).exists():
|
||||
print(f"错误: 文件不存在: {filepath}")
|
||||
sys.exit(1)
|
||||
|
||||
print(f"解析: {filepath}")
|
||||
print("=" * 60)
|
||||
|
||||
arrays = parse_fortran_arrays(filepath)
|
||||
|
||||
print(f"找到 {len(arrays)} 个数组:")
|
||||
for arr in arrays:
|
||||
dims_str = ', '.join(str(d) for d in arr['dims'])
|
||||
data_count = len(arr['data']) if arr['data'] else 0
|
||||
print(f" - {arr['name']}({dims_str}): {data_count} 个值")
|
||||
|
||||
print()
|
||||
print("=" * 60)
|
||||
print("生成的 Rust 代码:")
|
||||
print("=" * 60)
|
||||
print(generate_rust_code(arrays))
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
5981
src/data.rs
Normal file
5981
src/data.rs
Normal file
File diff suppressed because it is too large
Load Diff
14
src/lib.rs
14
src/lib.rs
@ -2,6 +2,20 @@
|
||||
//!
|
||||
//! A progressive refactoring of the TLUSTY stellar atmosphere modeling
|
||||
//! software from Fortran to Rust.
|
||||
//!
|
||||
//! # 模块结构
|
||||
//!
|
||||
//! - `state`: 状态管理 (COMMON 块转换)
|
||||
//! - `constants`: 物理常数和维度参数
|
||||
//! - `config`: 运行时配置
|
||||
//! - `atomic`: 原子/离子/能级数据
|
||||
//! - `model`: 大气模型状态
|
||||
//! - `arrays`: 大型计算数组
|
||||
//! - `math`: 数学工具函数
|
||||
//! - `data`: 静态数据数组
|
||||
//! - `physics`: 物理计算模块
|
||||
|
||||
pub mod data;
|
||||
pub mod math;
|
||||
pub mod physics;
|
||||
pub mod state;
|
||||
|
||||
168
src/math/angset.rs
Normal file
168
src/math/angset.rs
Normal file
@ -0,0 +1,168 @@
|
||||
//! Compton 散射角度设置。
|
||||
//!
|
||||
//! 重构自 TLUSTY `angset.f`。
|
||||
//!
|
||||
//! 设置角度点和角度相关量，用于处理 Compton 散射。
|
||||
|
||||
use crate::state::{Comptn, MMUC};
|
||||
|
||||
// ============================================================================
|
||||
// 常量
|
||||
// ============================================================================
|
||||
|
||||
const THREE: f64 = 3.0;
|
||||
const FIVE: f64 = 5.0;
|
||||
const ZERO: f64 = 0.0;
|
||||
const TR16: f64 = 3.0 / 16.0;
|
||||
|
||||
// ============================================================================
|
||||
// ANGSET - 角度设置
|
||||
// ============================================================================
|
||||
|
||||
/// 设置 Compton 散射的角度点和角度相关量。
|
||||
///
|
||||
/// 使用 Gauss-Legendre 积分在区间 μ=[0,1] 上设置角度点，
|
||||
/// 然后扩展到 μ=[-1,1] 区间。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `comptn` - Compton 散射参数结构 (会被修改)
|
||||
/// - `nmuc_init` - 初始角度点数 (在 μ=[0,1] 区间)
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// subroutine angset
|
||||
/// call gauleg(zero,un,amu0,wtmu0,nmuc,mmuc)
|
||||
/// do i=1,nmuc
|
||||
/// amuc(i)=-amu0(nmuc-i+1)
|
||||
/// amuc(i+nmuc)=amu0(i)
|
||||
/// wtmuc(i)=wtmu0(nmuc-i+1)
|
||||
/// wtmuc(i+nmuc)=wtmu0(i)
|
||||
/// end do
|
||||
/// nmuc=2*nmuc
|
||||
/// ...
|
||||
/// end
|
||||
/// ```
|
||||
pub fn angset(comptn: &mut Comptn, nmuc_init: usize) {
|
||||
let nmuc0 = nmuc_init;
|
||||
|
||||
// 检查数组边界
|
||||
if 2 * nmuc0 > MMUC {
|
||||
panic!(
|
||||
"ANGSET: nmuc_init={} too large, max is {}",
|
||||
nmuc0,
|
||||
MMUC / 2
|
||||
);
|
||||
}
|
||||
|
||||
// 在 [0, 1] 区间上设置 Gauss-Legendre 积分点
|
||||
let (amu0, wtmu0) = super::gauleg(ZERO, 1.0, nmuc0);
|
||||
|
||||
// 扩展到 [-1, 1] 区间
|
||||
// Fortran: amuc(i) = -amu0(nmuc-i+1), amuc(i+nmuc) = amu0(i)
|
||||
// 这意味着先放负值（从大到小），再放正值（从小到大）
|
||||
for i in 0..nmuc0 {
|
||||
let j = nmuc0 - 1 - i; // Fortran nmuc-i+1 转换为 0-indexed
|
||||
comptn.amuc[i] = -amu0[j];
|
||||
comptn.amuc[i + nmuc0] = amu0[i];
|
||||
comptn.wtmuc[i] = wtmu0[j];
|
||||
comptn.wtmuc[i + nmuc0] = wtmu0[i];
|
||||
}
|
||||
|
||||
// 更新角度点数
|
||||
comptn.nmuc = (2 * nmuc0) as i32;
|
||||
let nmuc = comptn.nmuc as usize;
|
||||
|
||||
// 计算角度乘积
|
||||
for i in 0..nmuc {
|
||||
let a1 = comptn.amuc[i];
|
||||
comptn.amuc1[i] = a1 * comptn.wtmuc[i];
|
||||
comptn.amuc2[i] = a1 * a1 * comptn.wtmuc[i];
|
||||
comptn.amuc3[i] = a1 * a1 * a1 * comptn.wtmuc[i];
|
||||
}
|
||||
|
||||
// 计算 Compton 散射系数
|
||||
for i in 0..nmuc {
|
||||
let a1 = comptn.amuc[i];
|
||||
let a2 = a1 * a1;
|
||||
let a3 = a1 * a2;
|
||||
|
||||
for i1 in 0..nmuc {
|
||||
let b1 = comptn.amuc[i1];
|
||||
let b2 = b1 * b1;
|
||||
let b3 = b1 * b2;
|
||||
let trw = TR16 * comptn.wtmuc[i1];
|
||||
|
||||
comptn.calph[i][i1] = (THREE * a2 * b2 - a2 - b2 + THREE) * trw;
|
||||
comptn.cbeta[i][i1] =
|
||||
(FIVE * (a1 * b1 + a3 * b3) - THREE * (a3 * b1 + a1 * b3)) * trw;
|
||||
comptn.cgamm[i][i1] = a1 * b1 * trw;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
use crate::state::MFREQ;
|
||||
|
||||
fn create_test_comptn() -> Comptn {
|
||||
Comptn::default()
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_angset_basic() {
|
||||
let mut comptn = create_test_comptn();
|
||||
angset(&mut comptn, 1);
|
||||
|
||||
// 检查角度点数翻倍
|
||||
assert_eq!(comptn.nmuc, 2);
|
||||
|
||||
// 检查所有数组已填充
|
||||
for i in 0..comptn.nmuc as usize {
|
||||
assert!(comptn.amuc[i].abs() <= 1.0);
|
||||
assert!(comptn.wtmuc[i] > 0.0);
|
||||
}
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_angset_symmetry() {
|
||||
let mut comptn = create_test_comptn();
|
||||
angset(&mut comptn, 1);
|
||||
|
||||
let nmuc = comptn.nmuc as usize;
|
||||
|
||||
// 检查角度对称性: amuc[0] = -amuc[1]
|
||||
assert!((comptn.amuc[0] + comptn.amuc[1]).abs() < 1e-10);
|
||||
|
||||
// 检查权重对称性
|
||||
assert!((comptn.wtmuc[0] - comptn.wtmuc[1]).abs() < 1e-10);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_angset_coefficients() {
|
||||
let mut comptn = create_test_comptn();
|
||||
angset(&mut comptn, 1);
|
||||
|
||||
let nmuc = comptn.nmuc as usize;
|
||||
|
||||
// 检查系数矩阵已填充
|
||||
for i in 0..nmuc {
|
||||
for j in 0..nmuc {
|
||||
// 系数应该是有界值
|
||||
assert!(comptn.calph[i][j].abs() < 10.0);
|
||||
assert!(comptn.cbeta[i][j].abs() < 10.0);
|
||||
assert!(comptn.cgamm[i][j].abs() < 10.0);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
#[test]
|
||||
#[should_panic]
|
||||
fn test_angset_too_large() {
|
||||
let mut comptn = create_test_comptn();
|
||||
// nmuc_init > MMUC/2 应该 panic
|
||||
angset(&mut comptn, MMUC + 1);
|
||||
}
|
||||
}
|
||||
271
src/math/butler.rs
Normal file
271
src/math/butler.rs
Normal file
@ -0,0 +1,271 @@
|
||||
//! 氢原子碰撞激发速率。
|
||||
//!
|
||||
//! 重构自 TLUSTY `butler.f`
|
||||
//!
|
||||
//! 基于 Przybilla & Butler (2004, ApJ) 表3的插值。
|
||||
|
||||
use std::sync::OnceLock;
|
||||
|
||||
/// Butler 数据。
|
||||
struct ButlerData {
|
||||
tref: [f64; 16],
|
||||
colstr: [[f64; 21]; 16],
|
||||
}
|
||||
|
||||
static BUTLER_DATA: OnceLock<ButlerData> = OnceLock::new();
|
||||
|
||||
fn get_butler_data() -> &'static ButlerData {
|
||||
BUTLER_DATA.get_or_init(|| {
|
||||
// 参考温度 (K)
|
||||
let tref = [
|
||||
2.5e3, 5e3, 7.5e3, 1e4, 1.5e4, 2e4, 2.5e4, 3e4, 4e4, 5e4, 6e4, 8e4, 1e5, 1.5e5, 2e5,
|
||||
2.5e5,
|
||||
];
|
||||
|
||||
// 碰撞强度数据 (16个温度 x 21个跃迁)
|
||||
// J=1,21 对应 (NI,NJ)={(1,2),(1,3),...,(1,7),(2,3),...,(6,7)}
|
||||
// I=1,16 对应 T={2.5e3,...,2.5e5}
|
||||
let colstr = [
|
||||
// T = 2500 K
|
||||
[
|
||||
6.40e-1, 2.20e-1, 9.93e-2, 4.92e-2, 2.97e-2, 5.03e-2, 2.35e1, 1.07e1, 5.22e0,
|
||||
2.91e0, 5.25e0, 1.50e2, 7.89e1, 4.13e1, 7.60e1, 5.90e2, 2.94e2, 4.79e2, 1.93e3,
|
||||
1.95e3, 6.81e3,
|
||||
],
|
||||
// T = 5000 K
|
||||
[
|
||||
6.98e-1, 2.40e-1, 1.02e-1, 5.84e-2, 4.66e-2, 6.72e-2, 2.78e1, 1.15e1, 5.90e0,
|
||||
4.53e0, 7.26e0, 1.90e2, 9.01e1, 6.11e1, 1.07e2, 8.17e2, 4.21e2, 7.06e2, 2.91e3,
|
||||
3.24e3, 1.17e4,
|
||||
],
|
||||
// T = 7500 K
|
||||
[
|
||||
7.57e-1, 2.50e-1, 1.10e-1, 7.17e-2, 6.28e-2, 7.86e-2, 3.09e1, 1.23e1, 6.96e0,
|
||||
6.06e0, 8.47e0, 2.28e2, 1.07e2, 8.21e1, 1.25e2, 1.07e3, 5.78e2, 8.56e2, 4.00e3,
|
||||
4.20e3, 1.50e4,
|
||||
],
|
||||
// T = 10000 K
|
||||
[
|
||||
8.09e-1, 2.61e-1, 1.22e-1, 8.58e-2, 7.68e-2, 8.74e-2, 3.38e1, 1.34e1, 8.15e0,
|
||||
7.32e0, 9.27e0, 2.70e2, 1.26e2, 1.01e2, 1.37e2, 1.35e3, 7.36e2, 9.66e2, 5.04e3,
|
||||
4.95e3, 1.73e4,
|
||||
],
|
||||
// T = 15000 K
|
||||
[
|
||||
8.97e-1, 2.88e-1, 1.51e-1, 1.12e-1, 9.82e-2, 1.00e-1, 4.01e1, 1.62e1, 1.04e1,
|
||||
9.17e0, 1.03e1, 3.64e2, 1.66e2, 1.31e2, 1.52e2, 1.93e3, 1.02e3, 1.11e3, 6.81e3,
|
||||
6.02e3, 2.03e4,
|
||||
],
|
||||
// T = 20000 K
|
||||
[
|
||||
9.78e-1, 3.22e-1, 1.80e-1, 1.33e-1, 1.14e-1, 1.10e-1, 4.71e1, 1.90e1, 1.23e1,
|
||||
1.05e1, 1.08e1, 4.66e2, 2.03e2, 1.54e2, 1.61e2, 2.47e3, 1.26e3, 1.21e3, 8.20e3,
|
||||
6.76e3, 2.21e4,
|
||||
],
|
||||
// T = 25000 K
|
||||
[
|
||||
1.06e0, 3.59e-1, 2.06e-1, 1.50e-1, 1.25e-1, 1.16e-1, 5.45e1, 2.18e1, 1.39e1,
|
||||
1.14e1, 1.12e1, 5.70e2, 2.37e2, 1.72e2, 1.68e2, 2.96e3, 1.46e3, 1.29e3, 9.29e3,
|
||||
7.29e3, 2.33e4,
|
||||
],
|
||||
// T = 30000 K
|
||||
[
|
||||
1.15e0, 3.96e-1, 2.28e-1, 1.64e-1, 1.33e-1, 1.21e-1, 6.20e1, 2.44e1, 1.52e1,
|
||||
1.21e1, 1.14e1, 6.72e2, 2.68e2, 1.86e2, 1.72e2, 3.40e3, 1.64e3, 1.34e3, 1.02e4,
|
||||
7.70e3, 2.41e4,
|
||||
],
|
||||
// T = 40000 K
|
||||
[
|
||||
1.32e0, 4.64e-1, 2.66e-1, 1.85e-1, 1.45e-1, 1.27e-1, 7.71e1, 2.89e1, 1.74e1,
|
||||
1.31e1, 1.17e1, 8.66e2, 3.19e2, 2.08e2, 1.78e2, 4.14e3, 1.92e3, 1.41e3, 1.15e4,
|
||||
8.26e3, 2.52e4,
|
||||
],
|
||||
// T = 50000 K
|
||||
[
|
||||
1.51e0, 5.26e-1, 2.95e-1, 2.01e-1, 1.53e-1, 1.31e-1, 9.14e1, 3.27e1, 1.90e1,
|
||||
1.38e1, 1.18e1, 1.04e3, 3.62e2, 2.24e2, 1.81e2, 4.75e3, 2.15e3, 1.46e3, 1.26e4,
|
||||
8.63e3, 2.60e4,
|
||||
],
|
||||
// T = 60000 K
|
||||
[
|
||||
1.68e0, 5.79e-1, 3.18e-1, 2.12e-1, 1.58e-1, 1.34e-1, 1.05e2, 3.60e1, 2.03e1,
|
||||
1.44e1, 1.19e1, 1.19e3, 3.98e2, 2.36e2, 1.83e2, 5.25e3, 2.33e3, 1.50e3, 1.34e4,
|
||||
8.88e3, 2.69e4,
|
||||
],
|
||||
// T = 80000 K
|
||||
[
|
||||
2.02e0, 6.70e-1, 3.55e-1, 2.29e-1, 1.65e-1, 1.35e-1, 1.29e2, 4.14e1, 2.23e1,
|
||||
1.51e1, 1.19e1, 1.46e3, 4.53e2, 2.53e2, 1.85e2, 6.08e3, 2.61e3, 1.55e3, 1.49e4,
|
||||
9.21e3, 2.90e4,
|
||||
],
|
||||
// T = 100000 K
|
||||
[
|
||||
2.33e0, 7.43e-1, 3.83e-1, 2.39e-1, 1.70e-1, 1.37e-1, 1.51e2, 4.56e1, 2.37e1,
|
||||
1.56e1, 1.20e1, 1.67e3, 4.95e2, 2.65e2, 1.86e2, 6.76e3, 2.81e3, 1.57e3, 1.63e4,
|
||||
9.43e3, 3.17e4,
|
||||
],
|
||||
// T = 150000 K
|
||||
[
|
||||
2.97e0, 8.80e-1, 4.30e-1, 2.59e-1, 1.77e-1, 1.39e-1, 1.93e2, 5.31e1, 2.61e1,
|
||||
1.63e1, 1.19e1, 2.08e3, 5.68e2, 2.83e2, 1.87e2, 8.08e3, 3.15e3, 1.61e3, 1.97e4,
|
||||
9.78e3, 3.94e4,
|
||||
],
|
||||
// T = 200000 K
|
||||
[
|
||||
3.50e0, 9.79e-1, 4.63e-1, 2.71e-1, 1.82e-1, 1.39e-1, 2.26e2, 5.83e1, 2.78e1,
|
||||
1.68e1, 1.19e1, 2.39e3, 6.16e2, 2.94e2, 1.86e2, 9.13e3, 3.36e3, 1.62e3, 2.27e4,
|
||||
1.00e4, 4.73e4,
|
||||
],
|
||||
// T = 250000 K (not used, for completeness)
|
||||
[
|
||||
3.95e0, 1.06e0, 4.88e-1, 2.81e-1, 1.85e-1, 1.40e-1, 2.52e2, 6.23e1, 2.89e1,
|
||||
1.71e1, 1.19e1, 2.62e3, 6.51e2, 3.02e2, 1.87e2, 1.00e4, 3.51e3, 1.63e3, 2.54e4,
|
||||
1.02e4, 5.50e4,
|
||||
],
|
||||
];
|
||||
|
||||
ButlerData { tref, colstr }
|
||||
})
|
||||
}
|
||||
|
||||
/// 氢原子碰撞激发速率。
|
||||
///
|
||||
/// 基于 Przybilla & Butler (2004, ApJ) 表3的插值计算电子碰撞激发速率。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `ni` - 下能级主量子数 (1-6)
|
||||
/// * `nj` - 上能级主量子数 (2-7)
|
||||
/// * `t` - 温度 (K)
|
||||
/// * `u0` - hν/kT
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// `(col, ierr)` 元组:
|
||||
/// - `col`: 碰撞速率 (cm³/s)
|
||||
/// - `ierr`: 错误码 (0=正常, 1=温度超出范围, 2=量子数超出范围)
|
||||
///
|
||||
/// # 备注
|
||||
///
|
||||
/// 基于 Przybilla & Butler (2004, ApJ) 表3。
|
||||
pub fn butler(ni: i32, nj: i32, t: f64, u0: f64) -> (f64, i32) {
|
||||
const NL: i32 = 7;
|
||||
|
||||
let mut ierr = 0;
|
||||
let mut col = 0.0;
|
||||
|
||||
// 检查温度范围
|
||||
if t < 2.5e3 || t >= 2.5e5 {
|
||||
ierr = 1;
|
||||
}
|
||||
|
||||
// 检查量子数范围
|
||||
if ni < 1 || ni > NL - 1 || nj < 2 || nj > NL {
|
||||
ierr = 2;
|
||||
}
|
||||
|
||||
if ierr == 0 {
|
||||
// 计算 J 索引 (跃迁索引)
|
||||
let mut j: usize = 0;
|
||||
for _i in 1..ni {
|
||||
j += (NL - _i) as usize;
|
||||
}
|
||||
for _k in (ni + 1)..=nj {
|
||||
j += 1;
|
||||
}
|
||||
|
||||
let data = get_butler_data();
|
||||
|
||||
// 找到最近的温度点
|
||||
let mut ilow: usize = 0;
|
||||
while ilow < 15 && t >= data.tref[ilow + 1] {
|
||||
ilow += 1;
|
||||
}
|
||||
|
||||
let mut ihig: usize = 15;
|
||||
while ihig > 0 && t < data.tref[ihig - 1] {
|
||||
ihig -= 1;
|
||||
}
|
||||
|
||||
if ihig == ilow {
|
||||
ihig += 1;
|
||||
}
|
||||
|
||||
// 对数-对数线性插值碰撞强度
|
||||
let sl = (data.colstr[ihig][j - 1].log10() - data.colstr[ilow][j - 1].log10())
|
||||
/ (data.tref[ihig].log10() - data.tref[ilow].log10());
|
||||
let or = data.colstr[ihig][j - 1].log10() - sl * data.tref[ihig].log10();
|
||||
col = 10f64.powf(t.log10() * sl + or);
|
||||
|
||||
// 计算速率
|
||||
col = 8.631e-6 / (2.0 * (ni as f64).powi(2)) / t.sqrt() * (-u0).exp() * col;
|
||||
}
|
||||
|
||||
(col, ierr)
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_butler_lyman_alpha() {
|
||||
// Lyman-α: n=1 → n=2
|
||||
let (col, ierr) = butler(1, 2, 10000.0, 11.87);
|
||||
assert_eq!(ierr, 0);
|
||||
assert!(col > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_butler_balmer_alpha() {
|
||||
// Balmer-α: n=2 → n=3
|
||||
let (col, ierr) = butler(2, 3, 10000.0, 1.89);
|
||||
assert_eq!(ierr, 0);
|
||||
assert!(col > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_butler_low_temp() {
|
||||
// 低温边界
|
||||
let (col, ierr) = butler(1, 2, 3000.0, 10.0);
|
||||
assert_eq!(ierr, 0);
|
||||
assert!(col > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_butler_high_temp() {
|
||||
// 高温边界
|
||||
let (col, ierr) = butler(1, 2, 200000.0, 0.5);
|
||||
assert_eq!(ierr, 0);
|
||||
assert!(col > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_butler_temp_out_of_range_low() {
|
||||
// 温度过低
|
||||
let (_, ierr) = butler(1, 2, 1000.0, 10.0);
|
||||
assert_eq!(ierr, 1);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_butler_temp_out_of_range_high() {
|
||||
// 温度过高
|
||||
let (_, ierr) = butler(1, 2, 300000.0, 0.5);
|
||||
assert_eq!(ierr, 1);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_butler_quantum_out_of_range() {
|
||||
// 量子数超出范围
|
||||
let (_, ierr) = butler(7, 8, 10000.0, 1.0);
|
||||
assert_eq!(ierr, 2);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_butler_n6_to_n7() {
|
||||
// n=6 → n=7 跃迁
|
||||
let (col, ierr) = butler(6, 7, 10000.0, 0.1);
|
||||
assert_eq!(ierr, 0);
|
||||
assert!(col > 0.0);
|
||||
}
|
||||
}
|
||||
231
src/math/cion.rs
Normal file
231
src/math/cion.rs
Normal file
@ -0,0 +1,231 @@
|
||||
//! 碰撞电离速率。
|
||||
//!
|
||||
//! 重构自 TLUSTY `cion.f`
|
||||
//!
|
||||
//! 基于 Raymond 的方法，使用 Tim Kallman 的程序。
|
||||
|
||||
use crate::math::expo;
|
||||
|
||||
/// 碰撞电离速率系数数组。
|
||||
struct CionData {
|
||||
a0: [f64; 30],
|
||||
a1: [f64; 30],
|
||||
a2: [f64; 30],
|
||||
a3: [f64; 30],
|
||||
b0: [f64; 30],
|
||||
b1: [f64; 30],
|
||||
b2: [f64; 30],
|
||||
b3: [f64; 30],
|
||||
c0: [f64; 30],
|
||||
c1: [f64; 30],
|
||||
c2: [f64; 30],
|
||||
c3: [f64; 30],
|
||||
d0: [f64; 30],
|
||||
d1: [f64; 30],
|
||||
d2: [f64; 30],
|
||||
d3: [f64; 30],
|
||||
}
|
||||
|
||||
use std::sync::OnceLock;
|
||||
|
||||
static CION_DATA: OnceLock<CionData> = OnceLock::new();
|
||||
|
||||
fn get_cion_data() -> &'static CionData {
|
||||
CION_DATA.get_or_init(|| {
|
||||
// 来自 Summers 等人的拟合系数
|
||||
// sm younger jqsrt 26, 329; 27, 541; 29, 61 with moores for undone
|
||||
// a0 for b-like ion has twice 2s plus one 2p as in summers et al
|
||||
CionData {
|
||||
a0: [
|
||||
13.5, 27.0, 9.07, 11.80, 20.2, 28.6, 37.0, 45.4, 53.8, 62.2, 11.7, 38.8, 37.27,
|
||||
46.7, 57.4, 67.0, 77.8, 90.1, 106.0, 120.8, 135.6, 150.4, 165.2, 180.0, 194.8,
|
||||
209.6, 224.4, 239.2, 154.0, 268.8,
|
||||
],
|
||||
a1: [
|
||||
-14.2, -60.1, 4.30, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
a2: [
|
||||
40.6, 140.0, 7.69, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
a3: [
|
||||
-17.1, -89.8, -7.53, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
b0: [
|
||||
-4.81, -9.62, -2.47, -3.28, -5.96, -8.64, -11.32, -14.00, -16.68, -19.36, -4.29,
|
||||
-16.7, -14.58, -16.95, -19.93, -23.05, -26.00, -29.45, -34.25, -38.92, -43.59,
|
||||
-48.26, -52.93, -57.60, -62.27, -66.94, -71.62, -76.29, -80.96, -85.63,
|
||||
],
|
||||
b1: [
|
||||
9.77, 33.1, -3.78, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
b2: [
|
||||
-28.3, -82.5, -3.59, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
b3: [
|
||||
11.4, 54.6, 3.34, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
c0: [
|
||||
1.85, 3.69, 1.34, 1.64, 2.31, 2.984, 3.656, 4.328, 5.00, 5.672, 1.061, 1.87, 3.26,
|
||||
5.07, 6.67, 8.10, 9.92, 11.79, 7.953, 8.408, 8.863, 9.318, 9.773, 10.228, 10.683,
|
||||
11.138, 11.593, 12.048, 12.505, 12.96,
|
||||
],
|
||||
c1: [
|
||||
0.0, 4.32, 0.343, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
c2: [
|
||||
0.0, -2.527, -2.46, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
c3: [
|
||||
0.0, 0.262, 1.38, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
d0: [
|
||||
-10.9, -21.7, -5.37, -7.58, -12.66, -17.74, -22.82, -27.9, -32.98, -38.06, -7.34,
|
||||
-28.8, -24.87, -30.5, -37.9, -45.3, -53.8, -64.6, -54.54, -61.70, -68.86, -76.02,
|
||||
-83.18, -90.34, -97.50, -104.66, -111.82, -118.98, -126.14, -133.32,
|
||||
],
|
||||
d1: [
|
||||
8.90, 42.5, -12.4, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
d2: [
|
||||
-35.7, -131.0, -8.09, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
d3: [
|
||||
16.5, 87.4, 1.23, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
|
||||
],
|
||||
}
|
||||
})
|
||||
}
|
||||
|
||||
/// 碰撞电离速率。
|
||||
///
|
||||
/// 基于 Raymond 的方法计算碰撞电离速率。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `n` - 核电荷数
|
||||
/// * `j` - 电离级 (1 = 中性)
|
||||
/// * `e` - 价壳层电离阈值 (eV)
|
||||
/// * `t` - 温度 (K)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// 碰撞电离速率 (cm³/s)。
|
||||
///
|
||||
/// # 备注
|
||||
///
|
||||
/// 使用 Tim Kallman 的程序，基于 Summers 等人的拟合系数。
|
||||
/// 注意：此程序只考虑价壳层电离。
|
||||
/// 对于每个电离级应只调用一次，使用最低的价壳层电离阈值。
|
||||
pub fn cion(n: i32, j: i32, e: f64, t: f64) -> f64 {
|
||||
let chir = t / (11590.0 * e);
|
||||
|
||||
// 低温下返回 0
|
||||
if chir <= 0.0115 {
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
let chi = chir;
|
||||
let ch2 = chi * chi;
|
||||
let ch3 = ch2 * chi;
|
||||
|
||||
// 计算 alpha 和 beta
|
||||
let alpha = (0.001193 + 0.9764 * chi + 0.6604 * ch2 + 0.02590 * ch3)
|
||||
/ (1.0 + 1.488 * chi + 0.2972 * ch2 + 0.004925 * ch3);
|
||||
let beta = (-0.0005725 + 0.01345 * chi + 0.8691 * ch2 + 0.03404 * ch3)
|
||||
/ (1.0 + 2.197 * chi + 0.2457 * ch2 + 0.002503 * ch3);
|
||||
|
||||
let j2 = (j * j) as f64;
|
||||
let j3 = j2 * j as f64;
|
||||
let jf = j as f64;
|
||||
let iso = (n - j + 1) as usize;
|
||||
|
||||
// 索引检查
|
||||
if iso < 1 || iso > 30 {
|
||||
return 0.0;
|
||||
}
|
||||
let iso_idx = iso - 1; // 转换为 0-indexed
|
||||
|
||||
let data = get_cion_data();
|
||||
|
||||
// 计算系数 a, b, c, d
|
||||
let (a, b, c, d) = if n == 26 && j == 2 {
|
||||
// Fe II 实验电离 (Montague et al.), D. Neufeld 拟合
|
||||
(-13.825, -11.0395, 21.07262, 0.0)
|
||||
} else {
|
||||
let a = data.a0[iso_idx] + data.a1[iso_idx] / jf + data.a2[iso_idx] / j2 + data.a3[iso_idx] / j3;
|
||||
let b = data.b0[iso_idx] + data.b1[iso_idx] / jf + data.b2[iso_idx] / j2 + data.b3[iso_idx] / j3;
|
||||
let c = data.c0[iso_idx] + data.c1[iso_idx] / jf + data.c2[iso_idx] / j2 + data.c3[iso_idx] / j3;
|
||||
let d = data.d0[iso_idx] + data.d1[iso_idx] / jf + data.d2[iso_idx] / j2 + data.d3[iso_idx] / j3;
|
||||
(a, b, c, d)
|
||||
};
|
||||
|
||||
let ch = 1.0 / chi;
|
||||
let fchi = 0.3 * ch * (a + b * (1.0 + ch) + (c - (a + b * (2.0 + ch)) * ch) * alpha + d * beta * ch);
|
||||
|
||||
2.2e-6 * chir.sqrt() * fchi * expo(-1.0 / chir) / (e * e.sqrt())
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
use approx::assert_relative_eq;
|
||||
|
||||
#[test]
|
||||
fn test_cion_hydrogen() {
|
||||
// H I 电离 (n=1, j=1, e=13.6 eV)
|
||||
let result = cion(1, 1, 13.6, 10000.0);
|
||||
assert!(result.is_finite());
|
||||
assert!(result >= 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_cion_helium() {
|
||||
// He I 电离 (n=2, j=1, e=24.6 eV)
|
||||
let result = cion(2, 1, 24.6, 20000.0);
|
||||
assert!(result.is_finite());
|
||||
assert!(result >= 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_cion_low_temp() {
|
||||
// 低温下应返回 0
|
||||
let result = cion(1, 1, 13.6, 1000.0);
|
||||
assert_relative_eq!(result, 0.0, epsilon = 1e-30);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_cion_fe_ii() {
|
||||
// Fe II 特殊情况 (n=26, j=2)
|
||||
let result = cion(26, 2, 7.9, 10000.0);
|
||||
assert!(result.is_finite());
|
||||
assert!(result >= 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_cion_high_temp() {
|
||||
// 高温
|
||||
let result = cion(1, 1, 13.6, 50000.0);
|
||||
assert!(result.is_finite());
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_cion_carbon() {
|
||||
// C I 电离 (n=6, j=1, e=11.26 eV)
|
||||
let result = cion(6, 1, 11.26, 15000.0);
|
||||
assert!(result.is_finite());
|
||||
assert!(result >= 0.0);
|
||||
}
|
||||
}
|
||||
137
src/math/ckoest.rs
Normal file
137
src/math/ckoest.rs
Normal file
@ -0,0 +1,137 @@
|
||||
//! Koester 拟合的 He I 光电离截面。
|
||||
//!
|
||||
//! 重构自 TLUSTY `ckoest.f`。
|
||||
//!
|
||||
//! 参考：Koester (1985, AA 149, 423)
|
||||
|
||||
use crate::state::CAS;
|
||||
|
||||
/// 基本光子截面常数
|
||||
const PHOT0: f64 = 2.815e29;
|
||||
|
||||
/// Koester 拟合系数表
|
||||
/// COEF(3, 11) - 每组 3 个系数，共 11 组
|
||||
const COEF: [[f64; 11]; 3] = [
|
||||
// COEF(1, *)
|
||||
[
|
||||
-58.229, -68.438, -67.310, -92.020, -68.936, -63.408, -63.778, -76.903, -61.027, -83.287,
|
||||
-83.287,
|
||||
],
|
||||
// COEF(2, *)
|
||||
[
|
||||
4.3965, 5.7453, 6.1831, 10.313, 5.2666, 3.8797, 4.5102, 6.3639, 3.1833, 7.1751, 7.1751,
|
||||
],
|
||||
// COEF(3, *)
|
||||
[
|
||||
-0.22134, -0.26277, -0.32244, -0.45090, -0.15812, -0.12479, -0.18213, -0.21565,
|
||||
-0.043675, -0.20821, -0.20821,
|
||||
],
|
||||
];
|
||||
|
||||
/// 每个主量子数 n 的起始索引
|
||||
/// n=1: 索引 1, n=2: 索引 2, n=3: 索引 6, n=4: 索引 10
|
||||
const IST: [i32; 3] = [1, 2, 6];
|
||||
|
||||
/// 计算 He I 光电离截面 (Koester 拟合)。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `s` - 多重性 (1 或 3)
|
||||
/// - `l` - 角动量量子数 (0, 1, 2; L > 2 使用类氢公式)
|
||||
/// - `n` - 主量子数
|
||||
/// - `freq` - 频率 (Hz)
|
||||
/// - `gg` - 统计权重
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// 光电离截面 (cm²)
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// FUNCTION CKOEST(S,L,N,FREQ,GG)
|
||||
/// ...
|
||||
/// X=LOG(CAS/FREQ)
|
||||
/// CKOEST=EXP(COEF(1,NSL)+X*(COEF(2,NSL)+X*COEF(3,NSL)))/GG
|
||||
/// END
|
||||
/// ```
|
||||
pub fn ckoest(s: i32, l: i32, n: i32, freq: f64, gg: f64) -> f64 {
|
||||
if l > 2 {
|
||||
// L > 2: 类氢公式
|
||||
let n_f = n as f64;
|
||||
let gn = 2.0 * n_f * n_f;
|
||||
PHOT0 / freq.powi(3) / n_f.powi(5) * (2 * l + 1) as f64 * (s as f64) / gn
|
||||
} else {
|
||||
// L <= 2: Koester 拟合
|
||||
let ss = (s - 1) / 2;
|
||||
let ll = 2 * l;
|
||||
|
||||
// 计算 n 对应的索引偏移
|
||||
let n_offset = if n <= 1 {
|
||||
IST[0]
|
||||
} else if n <= 2 {
|
||||
IST[1]
|
||||
} else if n <= 3 {
|
||||
IST[2]
|
||||
} else {
|
||||
// n=4 时索引从 10 开始
|
||||
10
|
||||
};
|
||||
|
||||
// NSL 是 1-indexed，转换为 0-indexed
|
||||
let nsl = (n_offset + ll + ss - 1) as usize;
|
||||
|
||||
// 计算 X = ln(CAS / freq)
|
||||
let x = (CAS / freq).ln();
|
||||
|
||||
// 计算 σ = exp(COEF(1) + X * (COEF(2) + X * COEF(3))) / GG
|
||||
let log_sigma = COEF[0][nsl] + x * (COEF[1][nsl] + x * COEF[2][nsl]);
|
||||
log_sigma.exp() / gg
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_ckoest_singlet_s() {
|
||||
// 1S 态 (s=1, l=0, n=1)
|
||||
let freq = 1e16; // 高于电离阈值
|
||||
let result = ckoest(1, 0, 1, freq, 1.0);
|
||||
assert!(result > 0.0, "Cross section should be positive");
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_ckoest_triplet_s() {
|
||||
// 3S 态 (s=3, l=0, n=2)
|
||||
let freq = 1e16;
|
||||
let result = ckoest(3, 0, 2, freq, 3.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_ckoest_high_l() {
|
||||
// L > 2 使用类氢公式
|
||||
let freq = 1e16;
|
||||
let result = ckoest(1, 3, 4, freq, 1.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_ckoest_frequency_dependence() {
|
||||
// 频率越高，截面越小
|
||||
let result_low = ckoest(1, 0, 2, 1e15, 1.0);
|
||||
let result_high = ckoest(1, 0, 2, 1e17, 1.0);
|
||||
assert!(result_low > result_high);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_ckoest_n2_states() {
|
||||
// n=2 的不同 L 态
|
||||
let freq = 1e15;
|
||||
let result_s = ckoest(1, 0, 2, freq, 1.0); // 2S
|
||||
let result_p = ckoest(1, 1, 2, freq, 3.0); // 2P
|
||||
assert!(result_s > 0.0 && result_p > 0.0);
|
||||
}
|
||||
}
|
||||
378
src/math/collhe.rs
Normal file
378
src/math/collhe.rs
Normal file
@ -0,0 +1,378 @@
|
||||
//! 氦原子碰撞速率系数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `collhe.f`
|
||||
//!
|
||||
//! 基于 Berrington & Kingston (J. Phys. B 20, 6631, 1987)。
|
||||
//!
|
||||
//! 能级顺序（按能量递增）：
|
||||
//! 1: 1^1S, 2: 2^3S, 3: 2^1S, 4: 2^3P, 5: 2^1P, 6: 3^3S, 7: 3^1S, 8: 3^3P, 9: 3^3D,
|
||||
//! 10: 3^1D, 11: 3^1P, 12: 4^3S, 13: 4^1S, 14: 4^3P, 15: 4^3D, 16: 4^1D, 17: 4^3F, 18: 4^1F, 19: 4^1P
|
||||
|
||||
use std::sync::OnceLock;
|
||||
|
||||
|
||||
/// 氦原子能级能量 (eV)。
|
||||
static ENER: OnceLock<[f64; 19]> = OnceLock::new();
|
||||
|
||||
/// 统计权重。
|
||||
static STWT: OnceLock<[f64; 19]> = OnceLock::new();
|
||||
|
||||
/// 多项式系数起始索引。
|
||||
static NSTART: OnceLock<[i32; 172]> = OnceLock::new();
|
||||
|
||||
/// 多项式系数。
|
||||
static A_DATA: OnceLock<[f64; 929]> = OnceLock::new();
|
||||
|
||||
fn get_ener() -> &'static [f64; 19] {
|
||||
ENER.get_or_init(|| {
|
||||
[
|
||||
0.0,19.8198,20.6160,20.96432,21.2182,
|
||||
22.7187,22.9206,23.00731,23.0739,23.0743,23.0873,
|
||||
23.5942,23.6738,23.7081,23.7363,23.7366,23.7373,
|
||||
23.7373,23.7423,
|
||||
]
|
||||
})
|
||||
}
|
||||
|
||||
fn get_stwt() -> &'static [f64; 19] {
|
||||
STWT.get_or_init(|| {
|
||||
[
|
||||
1.0,3.0,1.0,9.0,3.0,3.0,1.0,9.0,
|
||||
1.5e1,5.0,3.0,3.0,1.0,9.0,1.5e1,5.0,2.1e1,
|
||||
7.0,3.0,
|
||||
]
|
||||
})
|
||||
}
|
||||
|
||||
fn get_nstart() -> &'static [i32; 172] {
|
||||
NSTART.get_or_init(|| {
|
||||
[
|
||||
1, 6, 11, 16, 20, 28, 32, 40, 44, 52, 57, 62, 67, 72, 77, 82,
|
||||
88, 92, 98,104,110,114,120,125,129,135,139,147,151,157,164,170,
|
||||
177,183,190,195,202,208,213,220,225,232,236,243,247,251,260,266,
|
||||
273,278,285,290,300,304,309,316,320,324,329,333,338,343,347,352,
|
||||
357,362,367,372,376,382,386,391,395,401,405,410,414,421,425,431,
|
||||
435,440,445,449,454,459,465,470,475,480,487,491,497,503,508,515,
|
||||
520,525,530,536,542,547,552,559,564,571,576,581,587,592,598,603,
|
||||
608,613,617,623,630,635,642,646,650,655,660,666,671,677,683,689,
|
||||
695,702,707,713,718,723,728,732,737,741,745,750,754,759,765,771,
|
||||
777,782,789,796,801,805,810,815,819,824,831,837,844,850,856,861,
|
||||
868,873,877,882,890,895,905,909,913,920,925,930,
|
||||
]
|
||||
})
|
||||
}
|
||||
|
||||
fn get_a_data() -> &'static [f64; 929] {
|
||||
A_DATA.get_or_init(|| {
|
||||
[
|
||||
1.7339e-07, 2.7997e-08,-1.3812e-08, 2.6639e-09, 1.7776e-09,
|
||||
2.9820e-07, 7.5210e-08,-3.5975e-09, 3.2270e-09, 1.5245e-09,
|
||||
1.5601e-05, 1.5340e-06,-2.2122e-06,-1.1073e-07, 1.9249e-07,
|
||||
2.3682e-08, 1.0638e-08, 2.0959e-09, 2.8381e-10, 3.0497e-05,
|
||||
1.9252e-05, 6.3109e-06, 6.9098e-07,-2.8039e-07,-2.1128e-07,
|
||||
-1.2192e-07,-4.4417e-08, 1.3896e-06, 1.5715e-07,-8.4358e-08,
|
||||
-2.8800e-08, 5.9599e-08, 3.4756e-08, 1.2183e-08, 3.7999e-09,
|
||||
8.5500e-10,-3.9428e-10,-5.3999e-10,-2.2962e-10, 2.2510e-06,
|
||||
6.1436e-07,-1.2437e-07,-7.1718e-08, 5.9026e-05, 3.8150e-05,
|
||||
1.1426e-05, 9.2886e-07,-6.4827e-07,-4.4270e-07,-1.8611e-07,
|
||||
-5.6403e-08, 5.8752e-06, 2.5167e-06, 2.0787e-07,-2.3353e-07,
|
||||
-8.9900e-08, 5.6334e-08, 2.9313e-09, 1.7775e-09, 5.5494e-10,
|
||||
-5.8914e-10, 8.1939e-06, 2.4014e-07, 3.8681e-07, 2.8446e-07,
|
||||
-6.1936e-08, 1.8173e-06,-4.7530e-07,-6.6432e-08, 5.4898e-08,
|
||||
-1.2377e-08, 2.0732e-05, 6.5991e-07, 1.5840e-06, 4.9920e-07,
|
||||
-1.8332e-07, 3.2273e-06,-4.9880e-07,-2.4929e-07, 1.1964e-07,
|
||||
-2.1996e-08, 9.7096e-08, 1.3557e-08, 7.4404e-09, 1.3858e-09,
|
||||
-1.3778e-09,-8.4885e-10, 3.5068e-06,-5.0675e-07,-1.2252e-07,
|
||||
6.0514e-08, 7.0524e-06, 1.4454e-06, 8.3966e-07, 2.7203e-07,
|
||||
-2.3854e-08,-8.6693e-08, 7.1193e-06, 8.3111e-09,-9.3916e-07,
|
||||
-2.7944e-08, 1.7803e-07,-3.9216e-08, 9.2760e-06, 2.4761e-06,
|
||||
1.0095e-06, 3.4039e-07,-8.6900e-08,-1.1156e-07, 2.5036e-05,
|
||||
-5.7791e-06,-1.8197e-06, 1.0630e-06, 9.8746e-09, 3.1048e-09,
|
||||
1.2172e-09, 1.8411e-10,-1.5835e-10,-1.4443e-10, 1.9240e-06,
|
||||
1.5012e-07, 7.9741e-08, 2.9323e-08,-1.2796e-08, 5.0457e-07,
|
||||
-5.5146e-08,-2.7506e-08, 1.4341e-09, 1.3321e-05, 2.6960e-06,
|
||||
2.8059e-07, 1.7548e-08,-2.3623e-07,-1.4619e-07, 1.5294e-06,
|
||||
-9.4925e-08,-1.1347e-07, 8.1980e-09, 1.3324e-04, 7.8068e-05,
|
||||
2.9238e-05, 4.2718e-06,-1.6556e-06,-1.4529e-06,-8.6046e-07,
|
||||
-2.1062e-07, 2.8510e-06,-4.7936e-07,-2.4042e-07, 6.2333e-08,
|
||||
1.3493e-09, 3.5113e-10,-4.7269e-11, 2.4872e-11,-9.7136e-12,
|
||||
-1.4217e-11, 1.5680e-06, 8.9272e-07, 2.8313e-07, 5.2456e-08,
|
||||
-2.3404e-08,-2.7304e-08,-8.4539e-09, 1.7967e-07, 6.2133e-08,
|
||||
-3.2814e-09,-3.7299e-09,-1.9587e-09,-1.6685e-09, 1.2707e-05,
|
||||
7.5029e-06, 2.8330e-06, 6.7478e-07,-1.5012e-07,-2.3916e-07,
|
||||
-8.9594e-08, 7.6160e-07, 2.0422e-07,-2.5881e-08,-1.7624e-08,
|
||||
-8.3518e-09,-4.1743e-09, 4.6044e-05, 2.2425e-05, 3.3079e-06,
|
||||
3.6752e-07,-8.4476e-08,-4.8455e-07,-2.5391e-07, 7.0824e-07,
|
||||
1.4917e-07,-1.2005e-07,-1.6983e-08, 1.1545e-08, 7.2866e-04,
|
||||
3.8907e-04, 9.6365e-05, 2.3153e-05, 1.8462e-07,-9.0627e-06,
|
||||
-5.4332e-06, 1.0458e-08, 1.6430e-09, 5.6453e-10, 2.0276e-10,
|
||||
-1.6501e-10,-1.0656e-10, 5.2198e-07, 4.2898e-08,-1.0332e-08,
|
||||
-5.6754e-09,-7.1960e-09, 3.0390e-06, 1.5385e-06, 6.2110e-07,
|
||||
1.4111e-07,-3.7415e-08,-4.8395e-08,-1.7219e-08, 2.7227e-06,
|
||||
1.4381e-07,-5.5030e-08,-2.2192e-10,-2.8583e-08, 1.8417e-05,
|
||||
9.3860e-06, 3.9999e-06, 1.0424e-06,-2.1337e-07,-3.3271e-07,
|
||||
-1.2684e-07, 4.6063e-06,-6.7185e-07,-2.5830e-07, 2.9976e-08,
|
||||
7.8012e-05, 3.4921e-05, 8.3012e-06, 1.5643e-06,-4.3892e-07,
|
||||
-9.5318e-07,-4.6534e-07, 1.7584e-05,-2.8817e-06,-1.0081e-06,
|
||||
1.3259e-07, 1.8561e-05, 2.6602e-06,-1.7243e-06,-3.5533e-07,
|
||||
2.3315e-08, 1.6239e-08, 7.3739e-09, 1.9570e-09,-2.5667e-10,
|
||||
-5.8101e-10,-2.3947e-10, 4.5821e-12, 4.5024e-11, 3.8796e-07,
|
||||
1.1239e-07,-2.9033e-08,-5.7237e-09, 2.4186e-09,-2.9670e-09,
|
||||
1.0887e-06, 4.3737e-07, 8.3753e-08, 3.6771e-08, 1.6545e-09,
|
||||
-1.3849e-08,-5.8855e-09, 2.1028e-06, 4.3725e-07,-1.7621e-07,
|
||||
-3.0743e-08, 1.7119e-08, 8.4698e-06, 4.5395e-06, 1.5774e-06,
|
||||
4.1647e-07,-7.9865e-08,-1.6003e-07,-6.0171e-08, 3.1692e-06,
|
||||
3.6965e-07,-4.9333e-07,-2.8856e-08, 4.2819e-08, 2.0492e-04,
|
||||
1.3705e-04, 4.0972e-05, 2.9565e-06,-1.4061e-06,-1.8775e-06,
|
||||
-1.6306e-06,-3.6380e-07, 3.1213e-07, 2.0912e-07, 1.1965e-05,
|
||||
9.9088e-07,-1.3565e-06,-2.3128e-07, 1.1379e-05, 2.6632e-06,
|
||||
-1.6877e-06,-4.0541e-07, 9.8921e-08, 5.9262e-03, 3.2332e-03,
|
||||
9.2954e-04, 1.6597e-04,-3.7972e-05,-7.1646e-05,-4.0073e-05,
|
||||
2.5789e-08, 5.2124e-09,-2.2517e-10,-7.9400e-10, 3.3181e-06,
|
||||
1.9117e-07, 1.0299e-07,-7.7443e-08, 2.2953e-06,-1.0879e-06,
|
||||
3.4368e-07,-1.1230e-07, 1.6826e-08, 6.9774e-06, 9.2721e-07,
|
||||
-1.8983e-08,-1.6068e-07, 1.5843e-06,-3.5616e-08,-1.1262e-07,
|
||||
-4.3051e-08, 8.8140e-09, 3.4244e-05, 8.0163e-06, 2.9703e-06,
|
||||
-1.6480e-07,-6.3282e-07, 2.3791e-06,-4.9305e-07,-1.7122e-07,
|
||||
1.2147e-07, 7.2131e-05, 1.7699e-05, 8.4281e-06,-9.3966e-07,
|
||||
-6.8048e-07, 5.3785e-05, 6.9745e-06,-2.3554e-06,-7.2141e-07,
|
||||
3.8501e-07, 4.4794e-06,-6.2435e-07,-2.7340e-07, 2.3127e-08,
|
||||
4.2314e-08, 3.3784e-06,-5.1356e-07,-2.4321e-07,-6.2698e-09,
|
||||
3.0812e-08, 5.6419e-08, 1.6889e-08, 2.7037e-09,-1.7433e-09,
|
||||
-9.4507e-10, 1.9714e-06, 4.2743e-08,-7.4114e-08,-2.9304e-08,
|
||||
2.8973e-06, 1.0079e-06, 2.9561e-07,-6.2977e-09,-4.5782e-08,
|
||||
-2.4331e-08, 4.3284e-06, 2.8398e-07,-3.2705e-07,-1.5079e-07,
|
||||
5.2686e-06, 1.6539e-06, 3.6079e-07,-1.1589e-07,-5.4904e-08,
|
||||
7.0939e-06,-1.9534e-06, 3.2391e-08, 5.5702e-08, 3.9072e-05,
|
||||
1.7299e-05, 5.1530e-06,-6.0911e-07,-1.2652e-06,-4.6507e-07,
|
||||
1.1506e-05,-2.0422e-06,-6.1195e-07, 5.8641e-08, 1.0150e-05,
|
||||
-4.6977e-07,-6.9446e-07, 2.2516e-08, 1.1109e-07, 3.6715e-05,
|
||||
5.6186e-06,-3.2309e-06,-1.6403e-06, 4.1051e-05, 2.3335e-05,
|
||||
7.8106e-06, 2.0279e-07,-8.1139e-07,-3.7619e-07,-1.4982e-07,
|
||||
2.5621e-05,-1.0798e-05, 1.4607e-06, 3.2421e-07, 6.5478e-09,
|
||||
2.7233e-09, 3.8646e-10,-1.9143e-10,-1.0483e-10,-4.8664e-11,
|
||||
1.0698e-06, 2.7752e-07,-2.6636e-08,-3.7583e-08, 2.6989e-07,
|
||||
3.0325e-08,-2.4613e-08,-1.0828e-08, 2.2522e-09, 8.0777e-06,
|
||||
2.2558e-06, 7.4760e-08,-2.4140e-07,-5.4292e-08, 8.8362e-07,
|
||||
9.5045e-08,-5.0543e-08,-1.9134e-08, 1.1284e-05, 4.0659e-06,
|
||||
7.6246e-07,-9.0394e-08,-8.7408e-08, 1.2192e-06,-2.0362e-07,
|
||||
-1.0700e-07, 2.1990e-08, 1.2519e-08, 5.2758e-05, 2.0175e-05,
|
||||
3.6690e-06,-4.9014e-07,-7.0474e-07,-3.9931e-07, 4.7638e-05,
|
||||
1.5546e-05, 6.2294e-07,-1.3428e-06,-1.8177e-07, 4.1203e-06,
|
||||
-4.9340e-07,-3.0198e-07,-1.5902e-08, 2.8567e-08, 2.2397e-06,
|
||||
-2.1306e-08,-1.7897e-07, 2.8178e-08, 4.1722e-08, 2.0594e-04,
|
||||
1.2838e-04, 5.8219e-05, 1.1735e-05,-6.9778e-06,-6.2486e-06,
|
||||
-1.3800e-06, 2.9170e-06,-7.0833e-07,-1.2673e-07, 4.5069e-08,
|
||||
1.0974e-09, 4.7908e-10, 3.0294e-11,-7.0815e-11,-1.2039e-11,
|
||||
5.6357e-12, 8.1274e-07, 4.5158e-07, 1.1655e-07,-2.1481e-08,
|
||||
-2.2493e-08,-6.5884e-09, 9.8696e-08, 3.6499e-08, 1.4768e-09,
|
||||
-8.0141e-09,-2.8147e-09, 5.8287e-06, 3.2469e-06, 9.4927e-07,
|
||||
-7.2550e-08,-1.4231e-07,-5.8408e-08,-1.4468e-08, 4.6070e-07,
|
||||
1.5956e-07,-3.2311e-09,-3.3487e-08,-7.9013e-09, 4.0092e-06,
|
||||
1.2195e-06, 1.1192e-07,-1.3870e-07,-6.2194e-08, 5.4918e-07,
|
||||
-5.1133e-08,-5.4844e-08,-3.1054e-09, 6.1049e-09, 2.4833e-05,
|
||||
1.1280e-05, 2.2680e-06,-4.4637e-07,-2.8942e-07,-1.2382e-07,
|
||||
6.8223e-05, 3.6505e-05, 7.8792e-06,-1.7946e-06,-1.4925e-06,
|
||||
-4.6018e-07, 2.5677e-06,-7.2440e-08,-2.2441e-07,-4.1769e-08,
|
||||
2.3833e-08, 1.1885e-06, 4.0457e-09,-1.2273e-07,-2.3271e-08,
|
||||
1.5149e-08, 9.1912e-05, 5.6621e-05, 1.4338e-05,-2.6072e-06,
|
||||
-2.3688e-06,-6.2490e-07,-1.4386e-07, 1.0821e-06,-1.6304e-07,
|
||||
-7.9756e-08,-4.9881e-09, 9.9527e-09, 1.5288e-03, 9.8517e-04,
|
||||
3.4966e-04, 3.4238e-05,-4.3610e-05,-3.2734e-05,-8.3676e-06,
|
||||
9.6630e-09, 3.2976e-09, 2.1545e-10,-3.3938e-10,-1.4397e-10,
|
||||
3.4140e-07, 7.6536e-08,-2.2485e-08,-1.8244e-08,-2.0611e-09,
|
||||
1.3128e-06, 6.4165e-07, 1.4728e-07,-2.7600e-08,-3.0125e-08,
|
||||
-1.0320e-08, 1.6295e-06, 3.3697e-07,-5.7547e-08,-7.3134e-08,
|
||||
-1.5301e-08, 8.0375e-06, 4.0695e-06, 1.1441e-06,-5.8423e-08,
|
||||
-1.6488e-07,-7.5920e-08, 2.1173e-06,-1.9184e-07,-2.4986e-07,
|
||||
7.2656e-09, 2.7560e-08, 7.9040e-06, 3.3963e-06, 4.8082e-07,
|
||||
-3.1619e-07,-1.6501e-07, 5.8017e-06,-5.5173e-07,-6.3613e-07,
|
||||
1.9633e-08, 7.8681e-08, 9.4568e-06, 9.8227e-08,-7.8983e-07,
|
||||
-2.0343e-07, 7.0351e-05, 3.6017e-05, 8.0504e-06,-1.7276e-06,
|
||||
-1.5329e-06,-4.7799e-07, 3.5263e-05, 1.8639e-05, 4.2070e-06,
|
||||
-4.2643e-07,-5.2726e-07,-2.5481e-07,-1.0144e-07, 4.4613e-06,
|
||||
-8.7802e-07,-3.9633e-07, 6.7953e-08, 4.1539e-08, 1.8780e-04,
|
||||
1.0547e-04, 2.0983e-05,-3.7076e-06,-3.7090e-06,-1.5934e-06,
|
||||
-2.6146e-07, 1.6384e-05,-3.3765e-06,-7.8390e-07, 1.2382e-07,
|
||||
1.5748e-05,-9.4352e-07,-4.8936e-07,-4.9967e-07, 3.8177e-10,
|
||||
9.6781e-11,-1.9622e-11,-1.7859e-11,-4.4781e-12, 3.0310e-07,
|
||||
1.1193e-07,-5.4059e-09,-1.4249e-08,-1.9549e-09, 4.7664e-08,
|
||||
8.5684e-09,-5.0948e-09,-3.1313e-09, 4.9557e-10, 4.2702e-10,
|
||||
2.3433e-06, 8.3824e-07, 2.6585e-08,-7.5944e-08,-1.5093e-08,
|
||||
1.8775e-07, 2.7614e-08,-2.1193e-08,-1.0264e-08, 1.9660e-09,
|
||||
1.1637e-09, 7.7890e-06, 3.2901e-06,-2.9753e-07,-5.3153e-07,
|
||||
-5.2098e-08, 3.3947e-08, 5.5937e-07, 5.1363e-08,-8.5390e-08,
|
||||
-2.2580e-08, 1.0857e-08, 3.5157e-09, 4.1303e-05, 2.1947e-05,
|
||||
3.9480e-06,-1.4234e-06,-9.0220e-07,-2.4485e-07, 1.1031e-04,
|
||||
6.6726e-05, 1.9581e-05,-4.3637e-07,-2.8911e-06,-1.4332e-06,
|
||||
-3.2332e-07, 3.0922e-06, 2.0624e-07,-4.0771e-07,-1.0402e-07,
|
||||
4.8807e-08, 1.2491e-06, 2.1187e-07,-1.5951e-07,-7.2537e-08,
|
||||
1.4035e-08, 9.6514e-09, 2.5146e-05,-9.4490e-08,-3.4103e-06,
|
||||
2.4020e-07, 2.9564e-07, 6.6566e-07,-3.0772e-08,-1.0055e-07,
|
||||
-3.1082e-09, 1.4897e-08, 7.7189e-04, 3.3710e-04, 3.9258e-05,
|
||||
-1.5271e-05,-6.0652e-06, 2.1986e-04,-3.3135e-05,-8.5682e-06,
|
||||
-9.2988e-07, 3.8085e-06,-1.3259e-07,-3.8517e-07,-5.7276e-08,
|
||||
3.7226e-08, 2.0825e-09, 1.6707e-10,-1.2443e-10,-3.9117e-11,
|
||||
1.0068e-07, 6.2278e-09,-5.9169e-09,-3.9535e-09, 5.3334e-07,
|
||||
2.2022e-07, 1.4522e-08,-2.8440e-08,-8.1406e-09, 6.0187e-07,
|
||||
5.8318e-08,-2.7772e-08,-2.6639e-08, 3.0929e-06, 1.0648e-06,
|
||||
1.2317e-07,-9.9233e-08,-4.0796e-08, 1.5217e-06, 8.3095e-08,
|
||||
-1.9819e-07,-6.0417e-08, 2.9553e-08, 9.0905e-09, 8.6651e-06,
|
||||
3.9125e-06,-2.2871e-07,-6.4651e-07,-7.4440e-08, 4.3543e-08,
|
||||
4.4505e-06, 2.7350e-07,-4.6428e-07,-2.2293e-07, 5.5275e-08,
|
||||
3.6505e-08, 8.3471e-06, 5.0215e-07,-1.1189e-06,-2.5404e-07,
|
||||
1.3175e-07, 1.1687e-04, 7.0674e-05, 2.0219e-05,-1.2136e-06,
|
||||
-3.2299e-06,-1.3981e-06,-2.8271e-07, 3.7298e-05, 2.2054e-05,
|
||||
5.5510e-06,-9.1515e-07,-1.0832e-06,-3.6657e-07,-4.8581e-08,
|
||||
2.2506e-06,-2.9469e-07,-2.1641e-07,-3.9630e-08, 5.2879e-08,
|
||||
2.7894e-05,-3.9312e-06,-2.6413e-06, 5.5848e-07, 8.7829e-06,
|
||||
-1.4800e-06,-7.0982e-07,-2.1645e-08, 1.3258e-07, 1.2248e-05,
|
||||
-1.4244e-06,-7.6696e-07,-1.5029e-07, 6.8467e-08, 1.9392e-04,
|
||||
-2.6676e-05,-8.0536e-06,-6.3609e-07, 2.3074e-05, 7.2856e-07,
|
||||
-2.3751e-06,-5.8464e-07, 1.3685e-07, 1.9646e-08, 1.2918e-08,
|
||||
4.6924e-09, 5.1593e-10,-4.4715e-10,-3.4091e-10,-9.7254e-11,
|
||||
3.4117e-07, 1.2731e-07,-2.2300e-08,-2.5297e-08,-1.1877e-10,
|
||||
2.3436e-09, 9.4463e-07, 4.9464e-07, 8.9138e-08,-2.2158e-08,
|
||||
-1.2008e-08,-4.3715e-09,-2.8719e-09, 1.4091e-06, 4.8184e-07,
|
||||
-9.6135e-08,-1.0945e-07,-9.3174e-09, 9.0166e-09, 4.3747e-06,
|
||||
2.1053e-06, 1.7702e-07,-3.0956e-07,-1.2902e-07,-8.9418e-09,
|
||||
1.4297e-06, 7.7612e-08,-1.7188e-07, 6.4348e-10, 1.1572e-08,
|
||||
7.4828e-06, 4.0177e-06, 1.0890e-06, 8.6393e-08,-5.4701e-08,
|
||||
-5.7656e-08,-3.3030e-08, 5.0379e-06, 1.2861e-07,-7.1313e-07,
|
||||
-3.3703e-09, 7.9367e-08, 6.2235e-06, 9.8196e-07,-4.6416e-07,
|
||||
-2.3278e-07, 2.9519e-05, 1.5275e-05, 3.1448e-06,-6.4571e-07,
|
||||
-3.4445e-07, 3.6508e-05, 2.0524e-05, 3.1203e-06,-2.3606e-06,
|
||||
-1.5012e-06,-2.5807e-07, 1.3807e-07, 9.9656e-08, 3.1628e-06,
|
||||
-5.6361e-08,-3.8861e-07,-1.0385e-09, 2.9930e-08, 3.1351e-04,
|
||||
2.3774e-04, 1.0342e-04, 1.2429e-05,-1.4107e-05,-9.2597e-06,
|
||||
-1.7338e-06, 8.4903e-07, 7.3795e-07, 2.2065e-07, 1.2134e-05,
|
||||
4.6651e-07,-9.3659e-07,-2.7485e-07, 1.2462e-05, 6.2559e-07,
|
||||
-6.1634e-07,-5.1080e-07, 1.2493e-02, 8.2057e-03, 2.9562e-03,
|
||||
3.3090e-04,-3.7349e-04,-2.8886e-04,-7.4606e-05, 1.2726e-05,
|
||||
-1.6480e-07,-1.5006e-06,-1.1181e-07, 1.4846e-07, 8.7160e-03,
|
||||
4.2652e-03, 5.2455e-04,-2.6363e-04,-7.9836e-05,
|
||||
]
|
||||
})
|
||||
}
|
||||
/// 氦原子碰撞速率系数。
|
||||
///
|
||||
/// 计算氦原子 19 个能级 (n=1,2,3,4) 之间的碰撞跃迁速率。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `temp` - 温度 (K)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// 19x19 矩阵 `colhe1`，其中 `colhe1[i][j]` 是从能级 i+1 到能级 j+1 的碰撞速率 (cm^3/s)。
|
||||
pub fn collhe(temp: f64) -> [[f64; 19]; 19] {
|
||||
const C1: f64 = 3.849485;
|
||||
const C2: f64 = 0.849485002;
|
||||
const N: usize = 19;
|
||||
|
||||
let ener = get_ener();
|
||||
let stwt = get_stwt();
|
||||
let nstart = get_nstart();
|
||||
let a = get_a_data();
|
||||
|
||||
let mut colhe1 = [[0.0; 19]; 19];
|
||||
|
||||
// 计算 Gamma 系数的变量
|
||||
let xxx = 2.0 * (temp.log10() - C1) / C2;
|
||||
let tfac = 1.0 / temp.sqrt();
|
||||
|
||||
// 遍历所有能级对
|
||||
for il in 0..N - 1 {
|
||||
for iu in il + 1..N {
|
||||
// 计算跃迁索引 j (Fortran 1-indexed)
|
||||
// Fortran: J=((IU*IU-3*IU+4)/2)+IL-1
|
||||
// IU=iu+1, IL=il+1 (转换到 1-indexed)
|
||||
// 展开简化: (iu^2 - iu + 2) / 2 + il
|
||||
let iu_i32 = iu as i32;
|
||||
let j = ((iu_i32 * iu_i32 - iu_i32 + 2) / 2 + il as i32) as usize;
|
||||
|
||||
// 边界检查
|
||||
if j + 1 >= nstart.len() {
|
||||
continue;
|
||||
}
|
||||
|
||||
let n1 = (nstart[j] - 1) as usize;
|
||||
let nf = (nstart[j + 1] - 1) as usize;
|
||||
let nt = nf - n1 + 1;
|
||||
if nt < 2 || nt > 10 {
|
||||
continue;
|
||||
}
|
||||
let ntm2 = nt - 2;
|
||||
|
||||
// 边界检查 a 数组
|
||||
if nf >= a.len() {
|
||||
continue;
|
||||
}
|
||||
|
||||
// Clenshaw 求和
|
||||
let mut b = [0.0; 10];
|
||||
b[nt - 1] = a[nf];
|
||||
b[nt - 2] = xxx * b[nt - 1] + a[nf - 1];
|
||||
|
||||
let mut ir = (nt as isize) - 3;
|
||||
let mut jj = (nf as isize) - 3;
|
||||
for _ in 0..ntm2 {
|
||||
if ir >= 0 && (ir as usize) < 10 && jj >= 0 && (jj as usize) < a.len() {
|
||||
let ir_usize = ir as usize;
|
||||
let jj_usize = jj as usize;
|
||||
b[ir_usize] = xxx * b[ir_usize + 1] - b[ir_usize + 2] + a[jj_usize];
|
||||
}
|
||||
ir -= 1;
|
||||
jj -= 1;
|
||||
}
|
||||
|
||||
colhe1[iu][il] = (b[0] - b[2]) * tfac;
|
||||
|
||||
// 详细平衡计算逆跃迁
|
||||
let x = (ener[il] - ener[iu]) / 8.62e-5 / temp;
|
||||
colhe1[il][iu] = colhe1[iu][il] * stwt[iu] / stwt[il] * x.exp();
|
||||
}
|
||||
}
|
||||
|
||||
colhe1
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
use approx::assert_relative_eq;
|
||||
|
||||
#[test]
|
||||
fn test_collhe_10000k() {
|
||||
let result = collhe(10000.0);
|
||||
// 检查对角线元素为 0
|
||||
for i in 0..19 {
|
||||
assert_relative_eq!(result[i][i], 0.0, epsilon = 1e-30);
|
||||
}
|
||||
// 检查非对角线元素有正值
|
||||
assert!(result[1][0] > 0.0); // 2^3S -> 1^1S
|
||||
assert!(result[0][1] > 0.0); // 1^1S -> 2^3S
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_collhe_detailed_balance() {
|
||||
let result = collhe(10000.0);
|
||||
let ener = get_ener();
|
||||
let stwt = get_stwt();
|
||||
|
||||
for il in 0..5 {
|
||||
for iu in il + 1..5 {
|
||||
let x = (ener[il] - ener[iu]) / 8.62e-5 / 10000.0;
|
||||
let ratio = result[il][iu] / result[iu][il];
|
||||
let expected = stwt[iu] / stwt[il] * x.exp();
|
||||
assert_relative_eq!(ratio, expected, epsilon = 1e-6);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_collhe_high_temp() {
|
||||
let result = collhe(50000.0);
|
||||
assert!(result[1][0] > 0.0);
|
||||
}
|
||||
}
|
||||
307
src/math/cross.rs
Normal file
307
src/math/cross.rs
Normal file
@ -0,0 +1,307 @@
|
||||
//! 光电离截面计算。
|
||||
//!
|
||||
//! 重构自 TLUSTY `cross.f` 和 `crossd.f`。
|
||||
|
||||
use crate::state::{AtomicData, BasNum, ModelState};
|
||||
|
||||
// ============================================================================
|
||||
// CROSS - 基本光电离截面
|
||||
// ============================================================================
|
||||
|
||||
/// 计算光电离截面。
|
||||
///
|
||||
/// 使用频率插值计算束缚-自由跃迁的光电离截面。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `ibft` - 束缚-自由跃迁索引 (0-indexed)
|
||||
/// - `ij` - 频率索引 (0-indexed)
|
||||
/// - `model` - 模型状态 (包含 IJBF, AIJBF, BFCS)
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// 光电离截面 (cm²)
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// FUNCTION CROSS(IBFT,IJ)
|
||||
/// IJ0=IJBF(IJ)
|
||||
/// A1=AIJBF(IJ)
|
||||
/// CROSS=A1*BFCS(IBFT,IJ0)+(UN-A1)*BFCS(IBFT,IJ0+1)
|
||||
/// END
|
||||
/// ```
|
||||
pub fn cross(ibft: usize, ij: usize, model: &ModelState) -> f64 {
|
||||
let ij0 = model.frqall.ijbf[ij] as usize;
|
||||
let a1 = model.phoexp.aijbf[ij];
|
||||
|
||||
// 线性插值
|
||||
let sig0 = model.phoexp.bfcs[ibft][ij0] as f64;
|
||||
let sig1 = model.phoexp.bfcs[ibft][ij0 + 1] as f64;
|
||||
|
||||
a1 * sig0 + (1.0 - a1) * sig1
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// CROSSD - 含双电子复合的光电离截面
|
||||
// ============================================================================
|
||||
|
||||
/// 计算光电离截面（含双电子复合贡献）。
|
||||
///
|
||||
/// 在基本光电离截面的基础上，添加双电子复合的贡献。
|
||||
/// 双电子复合只在特定条件下添加：
|
||||
/// 1. ifdiel 标志非零
|
||||
/// 2. 对应跃迁有双电子复合标志 (idiel > 0)
|
||||
/// 3. 深度索引有效 (id > 0)
|
||||
/// 4. 能级满足特定条件 (基态到第一激发态)
|
||||
/// 5. 频率在阈值频率附近 (fr0 到 1.1*fr0)
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `ibft` - 束缚-自由跃迁索引 (0-indexed)
|
||||
/// - `ij` - 频率索引 (0-indexed)
|
||||
/// - `id` - 深度索引 (1-indexed in Fortran, 0 表示不添加双电子复合)
|
||||
/// - `model` - 模型状态
|
||||
/// - `atomic` - 原子数据
|
||||
/// - `config` - 配置参数
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// 光电离截面 (cm²)
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// FUNCTION CROSSD(IBFT,IJ,ID)
|
||||
/// IJ0=IJBF(IJ)
|
||||
/// A1=AIJBF(IJ)
|
||||
/// CROSSD=A1*BFCS(IBFT,IJ0)+(UN-A1)*BFCS(IBFT,IJ0+1)
|
||||
/// if(ifdiel.eq.0) return
|
||||
/// ITR=ITRBF(IBFT)
|
||||
/// if(idiel(itr).gt.0.and.id.gt.0) then
|
||||
/// i=ilow(itr)
|
||||
/// ion=iel(i)
|
||||
/// if(i.eq.nfirst(ion).and.iup(itr).eq.nnext(ion)) then
|
||||
/// if(freq(ij).ge.fr0(itr).and.freq(ij).le.fr0(itr)*1.1)
|
||||
/// * crossd=crossd+diesig(ion,id)
|
||||
/// end if
|
||||
/// end if
|
||||
/// END
|
||||
/// ```
|
||||
pub fn crossd(
|
||||
ibft: usize,
|
||||
ij: usize,
|
||||
id: i32,
|
||||
model: &ModelState,
|
||||
atomic: &AtomicData,
|
||||
basnum: &BasNum,
|
||||
) -> f64 {
|
||||
// 基本截面
|
||||
let mut sigma = cross(ibft, ij, model);
|
||||
|
||||
// 检查是否启用双电子复合
|
||||
if basnum.ifdiel == 0 {
|
||||
return sigma;
|
||||
}
|
||||
|
||||
// 检查深度索引有效性 (Fortran: id > 0)
|
||||
if id <= 0 {
|
||||
return sigma;
|
||||
}
|
||||
|
||||
// 获取跃迁索引 (Fortran: ITR = ITRBF(IBFT))
|
||||
let itr = model.obfpar.itrbf[ibft] as usize;
|
||||
|
||||
// 检查跃迁是否有双电子复合标志
|
||||
if atomic.trapar.idiel[itr] <= 0 {
|
||||
return sigma;
|
||||
}
|
||||
|
||||
// 获取下能级索引 (Fortran: i = ilow(itr))
|
||||
let i = atomic.trapar.ilow[itr] as usize;
|
||||
|
||||
// 获取该能级所属离子 (Fortran: ion = iel(i))
|
||||
let ion = atomic.levpar.iel[i] as usize;
|
||||
|
||||
// 检查能级条件：
|
||||
// 下能级是离子的基态 (i == nfirst(ion))
|
||||
// 上能级是离子的第一激发态 (iup(itr) == nnext(ion))
|
||||
let nfirst = atomic.ionpar.nfirst[ion];
|
||||
let nnext = atomic.ionpar.nnext[ion];
|
||||
let iup = atomic.trapar.iup[itr];
|
||||
|
||||
if (i as i32) != nfirst || iup != nnext {
|
||||
return sigma;
|
||||
}
|
||||
|
||||
// 检查频率范围 (Fortran: freq(ij) >= fr0(itr) .and. freq(ij) <= fr0(itr)*1.1)
|
||||
let freq_ij = model.frqall.freq[ij];
|
||||
let fr0 = atomic.trapar.fr0[itr];
|
||||
let fr0_upper = fr0 * 1.1;
|
||||
|
||||
if freq_ij >= fr0 && freq_ij <= fr0_upper {
|
||||
// 添加双电子复合截面贡献
|
||||
// Fortran: id 是 1-indexed
|
||||
let id_idx = (id - 1) as usize;
|
||||
sigma += model.levadd.diesig[ion][id_idx];
|
||||
}
|
||||
|
||||
sigma
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
fn create_test_model() -> ModelState {
|
||||
let mut model = ModelState::new();
|
||||
|
||||
// 设置测试数据
|
||||
model.frqall.ijbf[0] = 10;
|
||||
model.frqall.ijbf[1] = 20;
|
||||
model.phoexp.aijbf[0] = 0.5;
|
||||
model.phoexp.aijbf[1] = 0.3;
|
||||
|
||||
// 设置截面数据
|
||||
model.phoexp.bfcs[0][10] = 1e-18;
|
||||
model.phoexp.bfcs[0][11] = 2e-18;
|
||||
model.phoexp.bfcs[0][20] = 3e-18;
|
||||
model.phoexp.bfcs[0][21] = 4e-18;
|
||||
|
||||
// 设置频率数据
|
||||
model.frqall.freq[0] = 3.0e15; // Hz
|
||||
|
||||
// 设置跃迁索引
|
||||
model.obfpar.itrbf[0] = 5;
|
||||
|
||||
model
|
||||
}
|
||||
|
||||
fn create_test_atomic() -> AtomicData {
|
||||
let mut atomic = AtomicData::new();
|
||||
|
||||
// 设置跃迁 5 的参数
|
||||
atomic.trapar.ilow[5] = 10; // 下能级索引
|
||||
atomic.trapar.iup[5] = 11; // 上能级索引
|
||||
atomic.trapar.idiel[5] = 1; // 启用双电子复合
|
||||
atomic.trapar.fr0[5] = 2.0e15; // 阈值频率
|
||||
|
||||
// 设置能级 10 的离子索引
|
||||
atomic.levpar.iel[10] = 2; // 离子索引 2
|
||||
|
||||
// 设置离子 2 的参数
|
||||
atomic.ionpar.nfirst[2] = 10; // 基态能级
|
||||
atomic.ionpar.nnext[2] = 11; // 第一激发态
|
||||
|
||||
atomic
|
||||
}
|
||||
|
||||
fn create_test_basnum() -> BasNum {
|
||||
let mut basnum = BasNum::default();
|
||||
basnum.ifdiel = 1; // 启用双电子复合
|
||||
basnum
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_cross_basic() {
|
||||
let model = create_test_model();
|
||||
|
||||
// 测试基本插值
|
||||
let result = cross(0, 0, &model);
|
||||
// 0.5 * 1e-18 + 0.5 * 2e-18 = 1.5e-18
|
||||
// 注意：bfcs 是 f32，精度约为 1e-24
|
||||
assert!((result - 1.5e-18).abs() < 1e-24);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_cross_different_freq() {
|
||||
let model = create_test_model();
|
||||
|
||||
let result = cross(0, 1, &model);
|
||||
// 0.3 * 3e-18 + 0.7 * 4e-18 = 3.7e-18
|
||||
// 注意：bfcs 是 f32，精度约为 1e-24
|
||||
assert!((result - 3.7e-18).abs() < 1e-24);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_crossd_no_diel_flag() {
|
||||
let model = create_test_model();
|
||||
let atomic = create_test_atomic();
|
||||
let mut basnum = create_test_basnum();
|
||||
basnum.ifdiel = 0; // 禁用双电子复合
|
||||
|
||||
let result = crossd(0, 0, 1, &model, &atomic, &basnum);
|
||||
let expected = cross(0, 0, &model);
|
||||
assert!((result - expected).abs() < 1e-24);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_crossd_negative_id() {
|
||||
let model = create_test_model();
|
||||
let atomic = create_test_atomic();
|
||||
let basnum = create_test_basnum();
|
||||
|
||||
// id <= 0 时不添加双电子复合
|
||||
let result = crossd(0, 0, 0, &model, &atomic, &basnum);
|
||||
let expected = cross(0, 0, &model);
|
||||
assert!((result - expected).abs() < 1e-25);
|
||||
|
||||
let result = crossd(0, 0, -1, &model, &atomic, &basnum);
|
||||
assert!((result - expected).abs() < 1e-25);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_crossd_with_diel_contribution() {
|
||||
let mut model = create_test_model();
|
||||
let atomic = create_test_atomic();
|
||||
let basnum = create_test_basnum();
|
||||
|
||||
// 设置双电子复合截面
|
||||
model.levadd.diesig[2][0] = 5e-19; // 离子 2, 深度 1 (id=1 -> idx=0)
|
||||
|
||||
// 频率 2.1e15 在 [2e15, 2.2e15] 范围内
|
||||
model.frqall.freq[0] = 2.1e15;
|
||||
|
||||
let result = crossd(0, 0, 1, &model, &atomic, &basnum);
|
||||
|
||||
// 应该是基本截面 + 双电子复合贡献
|
||||
let base = cross(0, 0, &model); // 1.5e-18
|
||||
let expected = base + 5e-19; // 2.0e-18
|
||||
assert!((result - expected).abs() < 1e-24);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_crossd_freq_outside_range() {
|
||||
let mut model = create_test_model();
|
||||
let atomic = create_test_atomic();
|
||||
let basnum = create_test_basnum();
|
||||
|
||||
// 设置双电子复合截面
|
||||
model.levadd.diesig[2][0] = 5e-19;
|
||||
|
||||
// 修改频率到范围外 (fr0*1.1 = 2.2e15)
|
||||
model.frqall.freq[0] = 3.0e15; // 超过上限
|
||||
|
||||
let result = crossd(0, 0, 1, &model, &atomic, &basnum);
|
||||
|
||||
// 频率超出范围，不应添加双电子复合
|
||||
let expected = cross(0, 0, &model);
|
||||
assert!((result - expected).abs() < 1e-24);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_crossd_wrong_level_condition() {
|
||||
let model = create_test_model();
|
||||
let mut atomic = create_test_atomic();
|
||||
let basnum = create_test_basnum();
|
||||
|
||||
// 修改 nnext 使条件不满足
|
||||
atomic.ionpar.nnext[2] = 12; // 不是 11
|
||||
|
||||
let result = crossd(0, 0, 1, &model, &atomic, &basnum);
|
||||
|
||||
// 能级条件不满足，不应添加双电子复合
|
||||
let expected = cross(0, 0, &model);
|
||||
assert!((result - expected).abs() < 1e-24);
|
||||
}
|
||||
}
|
||||
228
src/math/dielrc.rs
Normal file
228
src/math/dielrc.rs
Normal file
@ -0,0 +1,228 @@
|
||||
//! 双电子复合速率计算。
|
||||
//!
|
||||
//! 重构自 TLUSTY `dielrc.f`
|
||||
//! 参考: Tim Kallman 的 XSTAR 程序，由 Omer Blaes 修改
|
||||
//!
|
||||
//! 计算 H, He, C, N, O, Ne, Mg, Si, S, Ar, Ca, Fe, Ni 的双电子复合速率。
|
||||
|
||||
use crate::data::{
|
||||
DIELRC_ADI as ADI, DIELRC_BDI as BDI, DIELRC_CDD as CDD, DIELRC_DCFE as DCFE,
|
||||
DIELRC_DEFE as DEFE, DIELRC_GFE as GFE, DIELRC_GLI as GLI, DIELRC_GNI as GNI,
|
||||
DIELRC_INID as INID, DIELRC_ISTOREY as ISTOREY, DIELRC_RSTOREY as RSTOREY, DIELRC_T0 as T0,
|
||||
DIELRC_T1 as T1, DIELRC_UU as UU,
|
||||
};
|
||||
use crate::math::expo;
|
||||
|
||||
// 常量
|
||||
const CONS: f64 = 0.1239529 * 3.28805e15 / 13.595;
|
||||
const HFRAC: f64 = 1.0;
|
||||
const ERGSEV: f64 = 1.602192e-12;
|
||||
|
||||
/// 计算双电子复合速率和伪截面。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `iatom` - 原子序数 (1=H, 2=He, 6=C, 等)
|
||||
/// * `iont` - 电离态 (1=中性, 2=一次电离, 等)
|
||||
/// * `temp` - 温度 (K)
|
||||
/// * `xpx` - 原子核密度 (cm^-3)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// * `dirt` - 双电子复合速率 (cm^3/s)
|
||||
/// * `sig0` - 伪截面 σ₀
|
||||
///
|
||||
/// # 离子编号
|
||||
///
|
||||
/// 离子编号从 1-168:
|
||||
/// - 1=HI, 2=HeI, 3=HeII
|
||||
/// - 4-9=C I 到 C VI
|
||||
/// - 10-16=N I 到 N VII
|
||||
/// - 17-24=O I 到 O VIII
|
||||
/// - 25-34=Ne I 到 Ne X
|
||||
/// - 35-46=Mg I 到 Mg XII
|
||||
/// - 47-60=Si I 到 Si XIV
|
||||
/// - 61-76=S I 到 S XVI
|
||||
/// - 77-94=Ar I 到 Ar XVIII
|
||||
/// - 95-114=Ca I 到 Ca XX
|
||||
/// - 115-140=Fe I 到 Fe XXVI
|
||||
/// - 141-168=Ni I 到 Ni XXVIII
|
||||
pub fn dielrc(iatom: usize, iont: usize, temp: f64, xpx: f64) -> (f64, f64) {
|
||||
// 温度单位转换: K -> 10^4 K
|
||||
let t = temp / 1.0e4;
|
||||
|
||||
// 获取离子索引
|
||||
// Fortran 1-indexed: inid(iont, iatom) -> Rust 0-indexed: INID[iont-1][iatom-1]
|
||||
// 注意: 提取脚本已将 Fortran 列优先转换为 Rust 行优先
|
||||
let ini = INID[iont - 1][iatom - 1] as usize;
|
||||
|
||||
// 如果没有数据，返回 0
|
||||
if ini == 0 || ini > 168 {
|
||||
return (0.0, 0.0);
|
||||
}
|
||||
|
||||
let ekt = t * 0.861707;
|
||||
let xst = t.sqrt();
|
||||
let _hconst = HFRAC * ekt * ERGSEV;
|
||||
let t3s2 = 1.0 / (t * xst);
|
||||
let tmr = 1.0e-6 * t3s2;
|
||||
|
||||
let mut dirt = 0.0;
|
||||
|
||||
// Fe 离子的双电子复合 (离子编号 115-139)
|
||||
if ini >= 115 && ini <= 139 {
|
||||
// Fe 离子的 kk 索引 (1-25 对应离子 115-139)
|
||||
let kk = ini - 114; // 1-25
|
||||
|
||||
// 对 4 个项求和
|
||||
for n in 0..4 {
|
||||
// Fortran: dcfe(kk, n) -> Rust: DCFE[kk-1][n]
|
||||
// DCFE 是 [[f64; 4]; 26]，所以 DCFE[kk-1][n]
|
||||
dirt += DCFE[kk - 1][n] * expo(-DEFE[kk - 1][n] / ekt);
|
||||
}
|
||||
dirt *= tmr;
|
||||
} else {
|
||||
// Aldrovandi 和 Pequignot 速率
|
||||
// 密度修正因子
|
||||
let enn = xpx.powf(0.2);
|
||||
// Fortran 1-indexed: cdd(ini) -> Rust: CDD[ini-1]
|
||||
let ap = 1.0 / (1.0 + CDD[ini - 1] * enn);
|
||||
|
||||
// 复合速率公式
|
||||
// Fortran 1-indexed -> Rust 0-indexed
|
||||
dirt = ADI[ini - 1] * ap * 1.0e-6 * expo(-T0[ini - 1] / t)
|
||||
* (1.0 + BDI[ini - 1] * expo(-T1[ini - 1] / t))
|
||||
/ (t * t.sqrt());
|
||||
|
||||
// Storey 修正 (仅对特定离子)
|
||||
let mut ist = 0;
|
||||
|
||||
// 检查是否需要 Storey 修正
|
||||
// Fortran: istorey(ist) 是离子编号，我们需要检查 ini == istorey(ist) - 1
|
||||
// 但原代码检查 j.ne.(istorey(ist)-1)，所以实际上 ini == istorey(ist) - 1 才会进入
|
||||
while ist < 13 {
|
||||
let storey_ion = ISTOREY[ist] as usize;
|
||||
if storey_ion == 0 {
|
||||
break;
|
||||
}
|
||||
// 原代码: if ((j.ne.(istorey(ist)-1))...
|
||||
// j = ini, 所以条件是 ini == istorey(ist) - 1
|
||||
if ini == storey_ion - 1 && t <= 6.0 {
|
||||
// RSTOREY 是 [[f64; 13]; 5]
|
||||
let dirtemp = 1.0e-12
|
||||
* (RSTOREY[0][ist] / t
|
||||
+ RSTOREY[1][ist]
|
||||
+ t * (RSTOREY[2][ist] + t * RSTOREY[3][ist]))
|
||||
* t3s2
|
||||
* expo(-RSTOREY[4][ist] / t);
|
||||
dirt += dirtemp;
|
||||
}
|
||||
ist += 1;
|
||||
}
|
||||
}
|
||||
|
||||
// 计算伪截面
|
||||
let sig0 = if dirt > 0.0 {
|
||||
compute_sig0(iatom, iont, temp, dirt)
|
||||
} else {
|
||||
0.0
|
||||
};
|
||||
|
||||
(dirt, sig0)
|
||||
}
|
||||
|
||||
/// 计算伪截面 σ₀
|
||||
fn compute_sig0(iatom: usize, iont: usize, temp: f64, dirt: f64) -> f64 {
|
||||
// 获取统计权重比
|
||||
let gg = if iatom <= 20 {
|
||||
// Li 系列统计权重
|
||||
let gp = if iont < 20 {
|
||||
let g = GLI[iont]; // iont+1 在 Fortran 中是 iont 索引
|
||||
if g > 0.0 { g } else { 1.0 }
|
||||
} else {
|
||||
1.0
|
||||
};
|
||||
let g_curr = GLI[iont - 1];
|
||||
if g_curr > 0.0 { gp / g_curr } else { gp }
|
||||
} else if iatom <= 26 {
|
||||
// Fe 系列统计权重
|
||||
let gp = if iont < 26 {
|
||||
let g = GFE[iont];
|
||||
if g > 0.0 { g } else { 1.0 }
|
||||
} else {
|
||||
1.0
|
||||
};
|
||||
let g_curr = GFE[iont - 1];
|
||||
if g_curr > 0.0 { gp / g_curr } else { gp }
|
||||
} else if iatom <= 28 {
|
||||
// Ni 系列统计权重
|
||||
let gp = if iont < 28 {
|
||||
let g = GNI[iont];
|
||||
if g > 0.0 { g } else { 1.0 }
|
||||
} else {
|
||||
1.0
|
||||
};
|
||||
let g_curr = GNI[iont - 1];
|
||||
if g_curr > 0.0 { gp / g_curr } else { gp }
|
||||
} else {
|
||||
1.0
|
||||
};
|
||||
|
||||
// 计算阈值频率
|
||||
// Fortran 1-indexed: uu(iont, iatom) -> Rust: UU[iont-1][iatom-1]
|
||||
let frq0 = CONS * UU[iont - 1][iatom - 1];
|
||||
let frq1 = 1.1 * frq0;
|
||||
let delfr = frq1 - frq0;
|
||||
let fra = 0.5 * (frq0 + frq1);
|
||||
|
||||
let x = 1.0 - expo(-4.79928e-11 * delfr / temp);
|
||||
let sig0 = dirt * 8.47272e24 * gg * temp.sqrt() / (fra * fra) / x;
|
||||
|
||||
sig0
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_dielrc_he() {
|
||||
// He+ 双电子复合 (iont=2, iatom=2)
|
||||
let (dirt, sig0) = dielrc(2, 2, 20000.0, 1e10);
|
||||
// He+ 应该有有效的双电子复合
|
||||
assert!(dirt >= 0.0);
|
||||
assert!(sig0 >= 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_dielrc_c() {
|
||||
// C IV 双电子复合 (iont=4, iatom=6)
|
||||
let (dirt, sig0) = dielrc(6, 4, 20000.0, 1e10);
|
||||
assert!(dirt > 0.0);
|
||||
assert!(sig0 >= 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_dielrc_fe() {
|
||||
// Fe XIV 双电子复合 (iont=14, iatom=26, 离子编号约 128)
|
||||
let (dirt, sig0) = dielrc(26, 14, 200000.0, 1e10);
|
||||
assert!(dirt > 0.0);
|
||||
assert!(sig0 >= 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_dielrc_h_zero() {
|
||||
// H 没有双电子复合
|
||||
let (dirt, sig0) = dielrc(1, 1, 20000.0, 1e10);
|
||||
assert_eq!(dirt, 0.0);
|
||||
assert_eq!(sig0, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_dielrc_o() {
|
||||
// O VI 双电子复合 (iont=6, iatom=8)
|
||||
let (dirt, sig0) = dielrc(8, 6, 50000.0, 1e10);
|
||||
assert!(dirt > 0.0);
|
||||
assert!(sig0 >= 0.0);
|
||||
}
|
||||
}
|
||||
61
src/math/gamsp.rs
Normal file
61
src/math/gamsp.rs
Normal file
@ -0,0 +1,61 @@
|
||||
//! 用户自定义展宽参数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `gamsp.f`。
|
||||
//!
|
||||
//! 这是一个占位函数，用于用户自定义展宽参数表达式。
|
||||
|
||||
/// 计算自定义展宽参数。
|
||||
///
|
||||
/// 这是一个占位函数，默认返回零。
|
||||
/// 用户可以修改此函数来实现自定义的展宽参数表达式。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `itr` - 跃迁索引
|
||||
/// - `t` - 温度
|
||||
/// - `ane` - 电子密度
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// 展宽参数值 (默认为 0)
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// SUBROUTINE GAMSP(ITR,T,ANE,AGAM)
|
||||
/// INCLUDE 'BASICS.FOR'
|
||||
/// AGAM=0.
|
||||
/// if(itr.le.0) return
|
||||
/// t1=t
|
||||
/// ane1=ane
|
||||
/// RETURN
|
||||
/// END
|
||||
/// ```
|
||||
pub fn gamsp(itr: i32, _t: f64, _ane: f64) -> f64 {
|
||||
// 默认返回零
|
||||
if itr <= 0 {
|
||||
return 0.0;
|
||||
}
|
||||
// 原始代码中有 t1=t 和 ane1=ane，但没有使用这些值
|
||||
// 这可能是为用户预留的接口
|
||||
0.0
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_gamsp_zero_itr() {
|
||||
// ITR <= 0 应该返回 0
|
||||
assert_eq!(gamsp(0, 10000.0, 1e14), 0.0);
|
||||
assert_eq!(gamsp(-1, 10000.0, 1e14), 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gamsp_positive_itr() {
|
||||
// 默认实现返回 0
|
||||
assert_eq!(gamsp(1, 10000.0, 1e14), 0.0);
|
||||
assert_eq!(gamsp(10, 5000.0, 1e12), 0.0);
|
||||
}
|
||||
}
|
||||
110
src/math/getwrd.rs
Normal file
110
src/math/getwrd.rs
Normal file
@ -0,0 +1,110 @@
|
||||
//! 文本单词提取。
|
||||
//!
|
||||
//! 重构自 TLUSTY `getwrd.f`
|
||||
//!
|
||||
//! 来自 MULTI - M. Carlsson (1976)。
|
||||
|
||||
/// 分隔符字符列表。
|
||||
const SEPARATORS: [char; 7] = [' ', '(', ')', '=', '*', '/', ','];
|
||||
|
||||
/// 从文本中查找下一个单词。
|
||||
///
|
||||
/// 从索引 `k0` 开始查找下一个单词，返回单词的起始和结束索引。
|
||||
/// 单词从第一个非分隔符字符开始，到最后一个连续非分隔符字符结束。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `text` - 输入文本
|
||||
/// * `k0` - 开始查找的索引 (0-indexed)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// `Some((k1, k2))` - 单词的起始和结束索引 (包含，0-indexed)
|
||||
/// `None` - 未找到新单词
|
||||
///
|
||||
/// # 备注
|
||||
///
|
||||
/// 来自 MULTI - M. Carlsson (1976)。
|
||||
pub fn getwrd(text: &str, k0: usize) -> Option<(usize, usize)> {
|
||||
let chars: Vec<char> = text.chars().collect();
|
||||
let len = chars.len();
|
||||
|
||||
if k0 >= len {
|
||||
return None;
|
||||
}
|
||||
|
||||
let mut k1: Option<usize> = None;
|
||||
|
||||
for i in k0..len {
|
||||
if k1.is_none() {
|
||||
// 查找单词开始
|
||||
if !SEPARATORS.contains(&chars[i]) {
|
||||
k1 = Some(i);
|
||||
}
|
||||
} else {
|
||||
// 查找单词结束
|
||||
if SEPARATORS.contains(&chars[i]) {
|
||||
// 单词在 i-1 结束
|
||||
return Some((k1.unwrap(), i - 1));
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// 如果找到了开始但没有遇到分隔符，单词到文本末尾
|
||||
if let Some(start) = k1 {
|
||||
Some((start, len - 1))
|
||||
} else {
|
||||
None
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_getwrd_simple() {
|
||||
let text = "hello world";
|
||||
assert_eq!(getwrd(text, 0), Some((0, 4))); // "hello"
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_getwrd_second_word() {
|
||||
let text = "hello world";
|
||||
assert_eq!(getwrd(text, 5), Some((6, 10))); // "world"
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_getwrd_no_word() {
|
||||
let text = " ";
|
||||
assert_eq!(getwrd(text, 0), None);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_getwrd_with_separators() {
|
||||
let text = "a(b)=c";
|
||||
assert_eq!(getwrd(text, 0), Some((0, 0))); // "a"
|
||||
assert_eq!(getwrd(text, 1), Some((2, 2))); // "b"
|
||||
assert_eq!(getwrd(text, 4), Some((5, 5))); // "c"
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_getwrd_empty() {
|
||||
let text = "";
|
||||
assert_eq!(getwrd(text, 0), None);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_getwrd_out_of_bounds() {
|
||||
let text = "hello";
|
||||
assert_eq!(getwrd(text, 10), None);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_getwrd_comma_separator() {
|
||||
let text = "a,b,c";
|
||||
assert_eq!(getwrd(text, 0), Some((0, 0))); // "a"
|
||||
assert_eq!(getwrd(text, 1), Some((2, 2))); // "b"
|
||||
assert_eq!(getwrd(text, 3), Some((4, 4))); // "c"
|
||||
}
|
||||
}
|
||||
351
src/math/gfree.rs
Normal file
351
src/math/gfree.rs
Normal file
@ -0,0 +1,351 @@
|
||||
//! 氢自由-自由 Gaunt 因子计算。
|
||||
//!
|
||||
//! 重构自 TLUSTY `gfree0.f`, `gfree1.f` 和 `gfreed.f`。
|
||||
|
||||
// ============================================================================
|
||||
// 常量参数
|
||||
// ============================================================================
|
||||
|
||||
const THET0: f64 = 5.0404e3;
|
||||
const A0: f64 = 1.0823;
|
||||
const B0: f64 = 2.98e-2;
|
||||
const C0: f64 = 6.70e-3;
|
||||
const D0: f64 = 1.12e-2;
|
||||
const A1: f64 = 3.9999187e-3;
|
||||
const B1: f64 = -7.8622889e-5;
|
||||
const C1: f64 = 1.070192;
|
||||
const A2: f64 = 6.4628601e-2;
|
||||
const B2: f64 = -6.1953813e-4;
|
||||
const C2: f64 = 2.6061249e-1;
|
||||
const A3: f64 = 3.7542343e-2;
|
||||
const B3: f64 = 1.3983474e-5;
|
||||
const C3: f64 = 5.7917786e-1;
|
||||
const A4: f64 = 3.4169006e-1;
|
||||
const B4: f64 = 1.1852264e-2;
|
||||
const XMIN: f64 = 0.2;
|
||||
const THMIN: f64 = 4.0e-2;
|
||||
|
||||
const C14: f64 = 2.997925e14;
|
||||
|
||||
// ============================================================================
|
||||
// GFREE0 - 深度相关量预计算
|
||||
// ============================================================================
|
||||
|
||||
/// 计算深度相关的氢自由-自由 Gaunt 因子参数。
|
||||
///
|
||||
/// 此函数预计算并填充 GffPar 结构中的 GF0-GF6 和 GF0D-GF6D 数组。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `id` - 深度索引 (0-indexed)
|
||||
/// - `temp` - 温度数组
|
||||
/// - `gffpar` - Gaunt 因子参数结构 (会被修改)
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// SUBROUTINE GFREE0(ID)
|
||||
/// INCLUDE 'BASICS.FOR'
|
||||
/// INCLUDE 'MODELQ.FOR'
|
||||
/// ...
|
||||
/// T=TEMP(ID)
|
||||
/// GF0(ID)=(A0+B0*THET)
|
||||
/// ...
|
||||
/// END
|
||||
/// ```
|
||||
pub fn gfree0(id: usize, temp: &[f64], gffpar: &mut crate::state::GffPar) {
|
||||
let t = temp[id];
|
||||
let thet0_over_t = THET0 / t;
|
||||
|
||||
// 计算 θ = 1 / max(θ₀/T, θ_min)
|
||||
let thet = 1.0 / thet0_over_t.max(THMIN);
|
||||
|
||||
// 计算 Gaunt 因子分量
|
||||
gffpar.gf0[id] = A0 + B0 * thet;
|
||||
gffpar.gf1[id] = (A1 + B1 * thet) * thet + C1;
|
||||
gffpar.gf2[id] = (A2 + B2 * thet) * thet + C2;
|
||||
gffpar.gf3[id] = (A3 + B3 * thet) * thet + C3;
|
||||
gffpar.gf4[id] = A4 + B4 * thet;
|
||||
gffpar.gf5[id] = C0 + D0 * thet;
|
||||
gffpar.gf6[id] = gffpar.gf0[id] + gffpar.gf5[id] / XMIN;
|
||||
|
||||
// 辅助量用于导数
|
||||
let thet1 = 1.0 / THET0;
|
||||
|
||||
if thet0_over_t >= THMIN {
|
||||
// 正常情况：计算导数
|
||||
gffpar.gf0d[id] = B0 * thet1;
|
||||
gffpar.gf1d[id] = (A1 + B1 * thet * 2.0) * thet1;
|
||||
gffpar.gf2d[id] = (A2 + B2 * thet * 2.0) * thet1;
|
||||
gffpar.gf3d[id] = (A3 + B3 * thet * 2.0) * thet1;
|
||||
gffpar.gf4d[id] = B4 * thet1;
|
||||
gffpar.gf5d[id] = D0 * thet1;
|
||||
gffpar.gf6d[id] = gffpar.gf0d[id] + gffpar.gf5d[id] / XMIN;
|
||||
} else {
|
||||
// 饱和情况：导数为零
|
||||
gffpar.gf0d[id] = 0.0;
|
||||
gffpar.gf1d[id] = 0.0;
|
||||
gffpar.gf2d[id] = 0.0;
|
||||
gffpar.gf3d[id] = 0.0;
|
||||
gffpar.gf4d[id] = 0.0;
|
||||
gffpar.gf5d[id] = 0.0;
|
||||
gffpar.gf6d[id] = 0.0;
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// GFREED - Gaunt 因子计算
|
||||
// ============================================================================
|
||||
|
||||
/// 计算氢自由-自由 Gaunt 因子及其导数。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `id` - 深度索引 (0-indexed)
|
||||
/// - `fr` - 频率
|
||||
/// - `ch` - 电荷
|
||||
/// - `gffpar` - Gaunt 因子参数结构
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// 元组 (GFR, GFRD)：Gaunt 因子及其导数
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// SUBROUTINE GFREED(ID,FR,CH,GFR,GFRD)
|
||||
/// INCLUDE 'BASICS.FOR'
|
||||
/// INCLUDE 'MODELQ.FOR'
|
||||
/// ...
|
||||
/// X=C14*CH/FR
|
||||
/// IF(X.LT.UN) THEN
|
||||
/// GFR=((GF4(ID)*X-GF3(ID))*X+GF2(ID))*X+GF1(ID)
|
||||
/// ...
|
||||
/// END IF
|
||||
/// end
|
||||
/// ```
|
||||
pub fn gfreed(id: usize, fr: f64, ch: f64, gffpar: &crate::state::GffPar) -> (f64, f64) {
|
||||
let x = C14 * ch / fr;
|
||||
let xmini = 1.0 / XMIN;
|
||||
|
||||
let (gfr, gfrd) = if x < 1.0 {
|
||||
// 低 X 区域：多项式拟合
|
||||
let gfr = ((gffpar.gf4[id] * x - gffpar.gf3[id]) * x + gffpar.gf2[id]) * x + gffpar.gf1[id];
|
||||
let gfrd = ((gffpar.gf4d[id] * x - gffpar.gf3d[id]) * x + gffpar.gf2d[id]) * x + gffpar.gf1d[id];
|
||||
(gfr, gfrd)
|
||||
} else if x < xmini {
|
||||
// 中间区域：线性插值
|
||||
let gfr = gffpar.gf0[id] + gffpar.gf5[id] * x;
|
||||
let gfrd = gffpar.gf0d[id] + gffpar.gf5d[id] * x;
|
||||
(gfr, gfrd)
|
||||
} else {
|
||||
// 高 X 区域：饱和值
|
||||
(gffpar.gf6[id], gffpar.gf6d[id])
|
||||
};
|
||||
|
||||
(gfr, gfrd)
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// GFREE1 - Gaunt 因子 (仅值，无导数)
|
||||
// ============================================================================
|
||||
|
||||
/// 计算氢自由-自由 Gaunt 因子 (仅值，无导数)。
|
||||
///
|
||||
/// 使用预先计算的系数进行插值。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `id` - 深度索引 (0-indexed)
|
||||
/// - `x` - 无量纲频率参数 (C14 * CH / FR)
|
||||
/// - `gffpar` - Gaunt 因子参数结构
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// Gaunt 因子值
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// FUNCTION GFREE1(ID,X)
|
||||
/// IF(X.LT.UN) THEN
|
||||
/// GFREE1=((GF4(ID)*X-GF3(ID))*X+GF2(ID))*X+GF1(ID)
|
||||
/// ELSE IF(X.LT.XMINI) THEN
|
||||
/// GFREE1=GF0(ID)+GF5(ID)*X
|
||||
/// ELSE
|
||||
/// GFREE1=GF6(ID)
|
||||
/// END IF
|
||||
/// END
|
||||
/// ```
|
||||
pub fn gfree1(id: usize, x: f64, gffpar: &crate::state::GffPar) -> f64 {
|
||||
let xmini = 1.0 / XMIN;
|
||||
|
||||
if x < 1.0 {
|
||||
// 低 X 区域：多项式拟合
|
||||
((gffpar.gf4[id] * x - gffpar.gf3[id]) * x + gffpar.gf2[id]) * x + gffpar.gf1[id]
|
||||
} else if x < xmini {
|
||||
// 中间区域：线性插值
|
||||
gffpar.gf0[id] + gffpar.gf5[id] * x
|
||||
} else {
|
||||
// 高 X 区域：饱和值
|
||||
gffpar.gf6[id]
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
use crate::state::GffPar;
|
||||
|
||||
fn create_test_gffpar() -> GffPar {
|
||||
let mut gffpar = GffPar::new();
|
||||
// 使用典型温度 10000K
|
||||
let temp = vec![10000.0; crate::state::MDEPTH];
|
||||
// 初始化第一个深度点
|
||||
gfree0(0, &temp, &mut gffpar);
|
||||
gffpar
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfree0_basic() {
|
||||
let mut gffpar = GffPar::new();
|
||||
let temp = vec![10000.0; crate::state::MDEPTH];
|
||||
|
||||
gfree0(0, &temp, &mut gffpar);
|
||||
|
||||
// 检查计算结果为正值
|
||||
assert!(gffpar.gf0[0] > 0.0);
|
||||
assert!(gffpar.gf1[0] > 0.0);
|
||||
assert!(gffpar.gf2[0] > 0.0);
|
||||
assert!(gffpar.gf3[0] > 0.0);
|
||||
assert!(gffpar.gf4[0] > 0.0);
|
||||
assert!(gffpar.gf5[0] > 0.0);
|
||||
assert!(gffpar.gf6[0] > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfree0_low_temperature() {
|
||||
let mut gffpar = GffPar::new();
|
||||
// 低温测试：T = 100K
|
||||
// THT = THET0/T = 5040.4/100 = 50.4 > THMIN = 0.04
|
||||
// 所以进入 IF 分支，计算非零导数
|
||||
let temp = vec![100.0; crate::state::MDEPTH];
|
||||
|
||||
gfree0(0, &temp, &mut gffpar);
|
||||
|
||||
// 低温下导数应该非零
|
||||
assert!(gffpar.gf0d[0].abs() > 0.0);
|
||||
assert!(gffpar.gf1d[0].abs() > 0.0);
|
||||
assert!(gffpar.gf2d[0].abs() > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfree0_high_temperature() {
|
||||
let mut gffpar = GffPar::new();
|
||||
// 高温测试：T = 200000K
|
||||
// THT = THET0/T = 5040.4/200000 = 0.025 < THMIN = 0.04
|
||||
// 所以进入 ELSE 分支，导数为零
|
||||
let temp = vec![200000.0; crate::state::MDEPTH];
|
||||
|
||||
gfree0(0, &temp, &mut gffpar);
|
||||
|
||||
// 高温下导数应该为零（饱和）
|
||||
assert_eq!(gffpar.gf0d[0], 0.0);
|
||||
assert_eq!(gffpar.gf1d[0], 0.0);
|
||||
assert_eq!(gffpar.gf2d[0], 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfreed_low_x() {
|
||||
let gffpar = create_test_gffpar();
|
||||
// 使用高频率产生低 X 值
|
||||
let fr = 1e16;
|
||||
let ch = 1.0;
|
||||
|
||||
let (gfr, gfrd) = gfreed(0, fr, ch, &gffpar);
|
||||
|
||||
// Gaunt 因子应该在合理范围内
|
||||
assert!(gfr > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfreed_mid_x() {
|
||||
let gffpar = create_test_gffpar();
|
||||
// 使用中等频率产生中间 X 值
|
||||
let fr = 1e15;
|
||||
let ch = 1.0;
|
||||
|
||||
let (gfr, gfrd) = gfreed(0, fr, ch, &gffpar);
|
||||
|
||||
assert!(gfr > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfreed_high_x() {
|
||||
let gffpar = create_test_gffpar();
|
||||
// 使用低频率产生高 X 值
|
||||
let fr = 1e13;
|
||||
let ch = 1.0;
|
||||
|
||||
let (gfr, gfrd) = gfreed(0, fr, ch, &gffpar);
|
||||
|
||||
// 高 X 应该使用 GF6 饱和值
|
||||
assert!((gfr - gffpar.gf6[0]).abs() < 1e-10);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfree_consistency() {
|
||||
// 测试 gfree0 和 gfreed 的一致性
|
||||
let mut gffpar = GffPar::new();
|
||||
let temp = vec![10000.0; crate::state::MDEPTH];
|
||||
|
||||
gfree0(0, &temp, &mut gffpar);
|
||||
|
||||
// 在边界条件下测试连续性
|
||||
let ch = 1.0;
|
||||
|
||||
// X ≈ 1 边界
|
||||
let fr1 = C14 * ch * 0.999;
|
||||
let fr2 = C14 * ch * 1.001;
|
||||
let (gfr1, _) = gfreed(0, fr1, ch, &gffpar);
|
||||
let (gfr2, _) = gfreed(0, fr2, ch, &gffpar);
|
||||
// 在边界附近应该连续
|
||||
assert!((gfr1 - gfr2).abs() < 1.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfree1_basic() {
|
||||
let gffpar = create_test_gffpar();
|
||||
|
||||
// 测试低 X 区域
|
||||
let x_low = 0.5;
|
||||
let result_low = gfree1(0, x_low, &gffpar);
|
||||
assert!(result_low > 0.0);
|
||||
|
||||
// 测试中间区域
|
||||
let x_mid = 2.0;
|
||||
let result_mid = gfree1(0, x_mid, &gffpar);
|
||||
assert!(result_mid > 0.0);
|
||||
|
||||
// 测试高 X 区域
|
||||
let x_high = 10.0;
|
||||
let result_high = gfree1(0, x_high, &gffpar);
|
||||
assert!(result_high > 0.0);
|
||||
|
||||
// 高 X 应该等于 GF6 饱和值
|
||||
assert!((result_high - gffpar.gf6[0]).abs() < 1e-10);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_gfree1_vs_gfreed() {
|
||||
// gfree1 和 gfreed 的 GFR 部分应该一致
|
||||
let gffpar = create_test_gffpar();
|
||||
|
||||
for x in [0.5, 1.0, 2.0, 5.0, 10.0].iter() {
|
||||
let fr = C14 / x; // X = C14 * 1 / FR
|
||||
let (gfr, _) = gfreed(0, fr, 1.0, &gffpar);
|
||||
let gfr1 = gfree1(0, *x, &gffpar);
|
||||
assert!((gfr - gfr1).abs() < 1e-10, "Mismatch at x={}", x);
|
||||
}
|
||||
}
|
||||
}
|
||||
117
src/math/irc.rs
Normal file
117
src/math/irc.rs
Normal file
@ -0,0 +1,117 @@
|
||||
//! 氢原子碰撞电离速率。
|
||||
//!
|
||||
//! 重构自 TLUSTY `irc.f`
|
||||
//!
|
||||
//! 基于 Johnson (1972)。
|
||||
|
||||
use crate::math::{expinx, szirc};
|
||||
|
||||
/// 氢原子碰撞电离激发速率。
|
||||
///
|
||||
/// 计算从状态 N 由于电子碰撞导致的氢原子电离激发速率。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `n` - 主量子数
|
||||
/// * `t` - 温度 (K)
|
||||
/// * `ic` - 电荷 (1 = H)
|
||||
/// * `rno` - 连续谱起始能级
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// 激发速率 SE (cm³/s)。
|
||||
///
|
||||
/// # 备注
|
||||
///
|
||||
/// 基于 Johnson (1972)。
|
||||
/// Tim Kallman 的 XSTAR 程序的修改版本。
|
||||
pub fn irc(n: i32, t: f64, ic: i32, rno: f64) -> f64 {
|
||||
// 非 H 原子调用 szirc
|
||||
if ic != 1 {
|
||||
return szirc(n as usize, t, ic, rno);
|
||||
}
|
||||
|
||||
let nf = n as f64;
|
||||
let xo = 1.0 - nf * nf / rno / rno;
|
||||
let yn = xo * 157803.0 / (t * nf * nf);
|
||||
|
||||
let (an, bn, rn) = if n <= 1 {
|
||||
let an = 1.9603 * nf
|
||||
* (1.133 / 3.0 / xo.powi(3) - 0.4059 / 4.0 / xo.powi(4) + 0.07014 / 5.0 / xo.powi(5));
|
||||
let bn = 2.0 / 3.0 * nf * nf / xo * (3.0 + 2.0 / xo - 0.603 / (xo * xo));
|
||||
let rn = 0.45;
|
||||
(an, bn, rn)
|
||||
} else if n == 2 {
|
||||
let an = 1.9603 * nf
|
||||
* (1.0785 / 3.0 / xo.powi(3) - 0.2319 / 4.0 / xo.powi(4) + 0.02947 / 5.0 / xo.powi(5));
|
||||
let bn = (4.0 - 18.63 / nf + 36.24 / (nf * nf) - 28.09 / (nf * nf * nf)) / nf;
|
||||
let bn = 2.0 / 3.0 * nf * nf / xo * (3.0 + 2.0 / xo + bn / (xo * xo));
|
||||
let rn = 0.653;
|
||||
(an, bn, rn)
|
||||
} else {
|
||||
let g0 = (0.9935 + 0.2328 / nf - 0.1296 / (nf * nf)) / 3.0 / xo.powi(3);
|
||||
let g1 = -(0.6282 - 0.5598 / nf + 0.5299 / (nf * nf)) / (nf * 4.0) / xo.powi(4);
|
||||
let g2 = (0.3887 - 1.181 / nf + 1.470 / (nf * nf)) / (nf * nf * 5.0) / xo.powi(5);
|
||||
let an = 1.9603 * nf * (g0 + g1 + g2);
|
||||
let bn = (4.0 - 18.63 / nf + 36.24 / (nf * nf) - 28.09 / (nf * nf * nf)) / nf;
|
||||
let bn = (3.0 + 2.0 / xo + bn / (xo * xo)) * 2.0 * nf * nf / 3.0 / xo;
|
||||
let rn = 1.94 * nf.powf(-1.57);
|
||||
(an, bn, rn)
|
||||
};
|
||||
|
||||
let rn = rn * xo;
|
||||
let zn = rn + yn;
|
||||
|
||||
let ey = expinx(yn);
|
||||
let ez = expinx(zn);
|
||||
|
||||
let mut se = an * (ey / (yn * yn) - (-rn).exp() * ez / (zn * zn));
|
||||
|
||||
let ey = 1.0 + 1.0 / yn - ey * (2.0 / yn + 1.0);
|
||||
let ez = (-rn).exp() * (1.0 + 1.0 / zn - ez * (2.0 / zn + 1.0));
|
||||
|
||||
se = se + (bn - an * (2.0 * nf * nf / xo).ln()) * (ey - ez);
|
||||
se = se * t.sqrt() * yn * yn * nf * nf * 1.095e-10 / xo;
|
||||
|
||||
se
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_irc_hydrogen_n1() {
|
||||
// H I 从 n=1 电离，rno > n² = 1
|
||||
let result = irc(1, 10000.0, 1, 2.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_irc_hydrogen_n2() {
|
||||
// H I 从 n=2 电离，rno > n² = 4
|
||||
let result = irc(2, 10000.0, 1, 5.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_irc_hydrogen_n3() {
|
||||
// H I 从 n=3 电离，rno > n² = 9
|
||||
let result = irc(3, 10000.0, 1, 10.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_irc_hydrogen_high_temp() {
|
||||
// 高温
|
||||
let result = irc(1, 50000.0, 1, 2.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_irc_non_hydrogen() {
|
||||
// 非 H 原子 (调用 szirc)
|
||||
let result = irc(1, 10000.0, 2, 2.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
}
|
||||
@ -1,73 +1,117 @@
|
||||
//! 数学工具函数，重构自 TLUSTY Fortran。
|
||||
|
||||
mod angset;
|
||||
mod betah;
|
||||
mod bkhsgo;
|
||||
mod butler;
|
||||
mod carbon;
|
||||
mod ceh12;
|
||||
mod cion;
|
||||
mod ckoest;
|
||||
mod collhe;
|
||||
mod cross;
|
||||
mod dielrc;
|
||||
mod erfcx;
|
||||
mod expo;
|
||||
mod expint;
|
||||
mod ffcros;
|
||||
mod gauleg;
|
||||
mod getwrd;
|
||||
mod gami;
|
||||
mod gamsp;
|
||||
mod gfree;
|
||||
mod gaunt;
|
||||
mod gntk;
|
||||
mod grcor;
|
||||
mod hephot;
|
||||
mod hidalg;
|
||||
mod indexx;
|
||||
mod irc;
|
||||
mod interpolate;
|
||||
mod laguer;
|
||||
mod locate;
|
||||
mod minv3;
|
||||
mod quartc;
|
||||
mod pffe;
|
||||
mod pfni;
|
||||
mod pfspec;
|
||||
mod quit;
|
||||
mod raph;
|
||||
mod reiman;
|
||||
mod sbfch;
|
||||
mod sbfhe1;
|
||||
mod sbfhmi;
|
||||
mod sbfhmi_old;
|
||||
mod sbfoh;
|
||||
mod sghe12;
|
||||
mod sffhmi;
|
||||
mod spsigk;
|
||||
mod stark0;
|
||||
mod szirc;
|
||||
mod tiopf;
|
||||
mod tridag;
|
||||
mod ubeta;
|
||||
mod verner;
|
||||
mod voigt;
|
||||
mod voigte;
|
||||
mod xk2dop;
|
||||
mod wn;
|
||||
mod ylintp;
|
||||
|
||||
pub use angset::angset;
|
||||
pub use betah::betah;
|
||||
pub use bkhsgo::bkhsgo;
|
||||
pub use butler::butler;
|
||||
pub use carbon::carbon;
|
||||
pub use ceh12::ceh12;
|
||||
pub use cion::cion;
|
||||
pub use ckoest::ckoest;
|
||||
pub use collhe::collhe;
|
||||
pub use cross::{cross, crossd};
|
||||
pub use dielrc::dielrc;
|
||||
pub use erfcx::{erfcin, erfcx};
|
||||
pub use expo::expo;
|
||||
pub use expint::{eint, expinx};
|
||||
pub use ffcros::ffcros;
|
||||
pub use gauleg::gauleg;
|
||||
pub use getwrd::getwrd;
|
||||
pub use gami::gami;
|
||||
pub use gamsp::gamsp;
|
||||
pub use gfree::{gfree0, gfreed};
|
||||
pub use gaunt::gaunt;
|
||||
pub use gntk::gntk;
|
||||
pub use grcor::grcor;
|
||||
pub use hephot::hephot;
|
||||
pub use hidalg::hidalg;
|
||||
pub use indexx::indexx;
|
||||
pub use irc::irc;
|
||||
pub use interpolate::{lagran, yint};
|
||||
pub use laguer::laguer;
|
||||
pub use locate::locate;
|
||||
pub use minv3::minv3;
|
||||
pub use quartc::quartc;
|
||||
pub use pffe::pffe;
|
||||
pub use pfni::pfni;
|
||||
pub use pfspec::pfspec;
|
||||
pub use quit::{quit, quit_error};
|
||||
pub use raph::raph;
|
||||
pub use reiman::reiman;
|
||||
pub use sbfch::sbfch;
|
||||
pub use sbfhe1::sbfhe1;
|
||||
pub use sbfhmi::sbfhmi;
|
||||
pub use sbfhmi_old::sbfhmi_old;
|
||||
pub use sbfoh::sbfoh;
|
||||
pub use sghe12::sghe12;
|
||||
pub use sffhmi::sffhmi;
|
||||
pub use spsigk::spsigk;
|
||||
pub use stark0::stark0;
|
||||
pub use szirc::szirc;
|
||||
pub use tiopf::tiopf;
|
||||
pub use tridag::tridag;
|
||||
pub use ubeta::ubeta;
|
||||
pub use verner::verner;
|
||||
pub use voigt::voigt;
|
||||
pub use voigte::voigte;
|
||||
pub use wn::wn;
|
||||
pub use xk2dop::xk2dop;
|
||||
pub use ylintp::ylintp;
|
||||
|
||||
193
src/math/pffe.rs
Normal file
193
src/math/pffe.rs
Normal file
@ -0,0 +1,193 @@
|
||||
//! Fe IV - Fe IX 的配分函数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `pffe.f`
|
||||
//! 参考: Fischel and Sparks, 1971, NASA SP-3066
|
||||
//!
|
||||
//! 在温度和电子密度网格上进行二维插值计算配分函数。
|
||||
|
||||
use crate::data::{PFFE_NCA as NCA, PFFE_PN as PN, PFFE_P4A as P4A, PFFE_P4B as P4B, PFFE_P5A as P5A, PFFE_P5B as P5B, PFFE_P6A as P6A, PFFE_P6B as P6B, PFFE_P7A as P7A, PFFE_P7B as P7B, PFFE_P8A as P8A, PFFE_P8B as P8B, PFFE_P9A as P9A, PFFE_P9B as P9B, PFFE_TT as TT};
|
||||
|
||||
// 常量
|
||||
const XEN: f64 = 2.302585093; // ln(10)
|
||||
const XMIL: f64 = 0.001;
|
||||
const XMILEN: f64 = XMIL * XEN;
|
||||
const XBTZ: f64 = 1.38054e-16; // 玻尔兹曼常数
|
||||
|
||||
/// Fe IV - Fe IX 的配分函数。
|
||||
///
|
||||
/// 在温度和电子密度网格上进行二维插值。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `ion` - 电离态 (4 = Fe IV, 5 = Fe V, ..., 9 = Fe IX)
|
||||
/// * `t` - 温度 (K)
|
||||
/// * `ane` - 电子密度 (cm^-3)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// * `pf` - 配分函数
|
||||
/// * `dut` - d(PF)/dT 导数
|
||||
/// * `dun` - d(PF)/d(ANE) 导数
|
||||
pub fn pffe(ion: i32, t: f64, ane: f64) -> (f64, f64, f64) {
|
||||
// Fortran 1-indexed: nca(ion) → Rust 0-indexed: NCA[ion - 1]
|
||||
// ion: 4=FeIV, 5=FeV, ..., 9=FeIX
|
||||
let na = NCA[ion as usize - 1] as usize;
|
||||
let _nb = 50 - na;
|
||||
let pne = (ane * XBTZ * t).log10();
|
||||
let t0 = XMIL * t;
|
||||
|
||||
// 查找电子密度索引
|
||||
let (j1, j2) = find_pn_indices(pne);
|
||||
|
||||
// 查找温度索引
|
||||
let (i1, i2) = find_tt_indices(t0);
|
||||
|
||||
// 根据温度区间选择插值方式
|
||||
let (px1, px2, py1, py2) = if i2 < na {
|
||||
// 在纯 a 区域
|
||||
get_a_values(ion, i1, i2)
|
||||
} else if i1 == na - 1 {
|
||||
// 在 a/b 边界
|
||||
get_boundary_values(ion, i1, i2, j1, j2, na)
|
||||
} else {
|
||||
// 在纯 b 区域
|
||||
get_b_values(ion, i1, i2, j1, j2, na)
|
||||
};
|
||||
|
||||
// 插值计算
|
||||
let dlgunx = px2 - px1;
|
||||
let px = px1 + (pne - PN[j1]) * dlgunx;
|
||||
let dlguny = py2 - py1;
|
||||
let py = py1 + (pne - PN[j1]) * dlguny;
|
||||
|
||||
let delt = TT[i2] - TT[i1];
|
||||
let (pf_log, dlgut, dlgun) = if delt != 0.0 {
|
||||
let dlgut = (py - px) / delt;
|
||||
let pf_log = px + (t0 - TT[i1]) * dlgut;
|
||||
let dlgun = dlgunx + (t0 - TT[i1]) / delt * (dlguny - dlgunx);
|
||||
(pf_log, dlgut, dlgun)
|
||||
} else {
|
||||
(px, 0.0, dlgunx)
|
||||
};
|
||||
|
||||
let pf = (XEN * pf_log).exp();
|
||||
let dut = XMILEN * pf * dlgut;
|
||||
let dun = (dlgun * pf - t * dut) / ane;
|
||||
|
||||
(pf, dut, dun)
|
||||
}
|
||||
|
||||
/// 查找电子密度索引
|
||||
fn find_pn_indices(pne: f64) -> (usize, usize) {
|
||||
if pne < PN[0] {
|
||||
return (0, 0);
|
||||
}
|
||||
if pne > PN[9] {
|
||||
return (9, 9);
|
||||
}
|
||||
for j in 0..9 {
|
||||
if pne >= PN[j] && pne < PN[j + 1] {
|
||||
return (j, j + 1);
|
||||
}
|
||||
}
|
||||
(0, 1)
|
||||
}
|
||||
|
||||
/// 查找温度索引
|
||||
fn find_tt_indices(t0: f64) -> (usize, usize) {
|
||||
for i in 0..49 {
|
||||
if t0 >= TT[i] && t0 < TT[i + 1] {
|
||||
return (i, i + 1);
|
||||
}
|
||||
}
|
||||
if t0 > TT[49] {
|
||||
(49, 49)
|
||||
} else {
|
||||
(0, 1)
|
||||
}
|
||||
}
|
||||
|
||||
/// 从 a 数组获取值 (低密度区)
|
||||
fn get_a_values(ion: i32, i1: usize, i2: usize) -> (f64, f64, f64, f64) {
|
||||
match ion {
|
||||
4 => (P4A[i1], P4A[i1], P4A[i2], P4A[i2]),
|
||||
5 => (P5A[i1], P5A[i1], P5A[i2], P5A[i2]),
|
||||
6 => (P6A[i1], P6A[i1], P6A[i2], P6A[i2]),
|
||||
7 => (P7A[i1], P7A[i1], P7A[i2], P7A[i2]),
|
||||
8 => (P8A[i1], P8A[i1], P8A[i2], P8A[i2]),
|
||||
9 => (P9A[i1], P9A[i1], P9A[i2], P9A[i2]),
|
||||
_ => (0.0, 0.0, 0.0, 0.0),
|
||||
}
|
||||
}
|
||||
|
||||
/// 从边界区域获取值
|
||||
fn get_boundary_values(
|
||||
ion: i32,
|
||||
i1: usize,
|
||||
i2: usize,
|
||||
j1: usize,
|
||||
j2: usize,
|
||||
na: usize,
|
||||
) -> (f64, f64, f64, f64) {
|
||||
let i_idx = i2 - na;
|
||||
match ion {
|
||||
4 => (P4A[i1], P4A[i1], P4B[j1][i_idx], P4B[j2][i_idx]),
|
||||
5 => (P5A[i1], P5A[i1], P5B[j1][i_idx], P5B[j2][i_idx]),
|
||||
6 => (P6A[i1], P6A[i1], P6B[j1][i_idx], P6B[j2][i_idx]),
|
||||
7 => (P7A[i1], P7A[i1], P7B[j1][i_idx], P7B[j2][i_idx]),
|
||||
8 => (P8A[i1], P8A[i1], P8B[j1][i_idx], P8B[j2][i_idx]),
|
||||
9 => (P9A[i1], P9A[i1], P9B[j1][i_idx], P9B[j2][i_idx]),
|
||||
_ => (0.0, 0.0, 0.0, 0.0),
|
||||
}
|
||||
}
|
||||
|
||||
/// 从 b 数组获取值 (高密度区)
|
||||
fn get_b_values(
|
||||
ion: i32,
|
||||
i1: usize,
|
||||
i2: usize,
|
||||
j1: usize,
|
||||
j2: usize,
|
||||
na: usize,
|
||||
) -> (f64, f64, f64, f64) {
|
||||
let i1_idx = i1 - na;
|
||||
let i2_idx = i2 - na;
|
||||
match ion {
|
||||
4 => (P4B[j1][i1_idx], P4B[j2][i1_idx], P4B[j1][i2_idx], P4B[j2][i2_idx]),
|
||||
5 => (P5B[j1][i1_idx], P5B[j2][i1_idx], P5B[j1][i2_idx], P5B[j2][i2_idx]),
|
||||
6 => (P6B[j1][i1_idx], P6B[j2][i1_idx], P6B[j1][i2_idx], P6B[j2][i2_idx]),
|
||||
7 => (P7B[j1][i1_idx], P7B[j2][i1_idx], P7B[j1][i2_idx], P7B[j2][i2_idx]),
|
||||
8 => (P8B[j1][i1_idx], P8B[j2][i1_idx], P8B[j1][i2_idx], P8B[j2][i2_idx]),
|
||||
9 => (P9B[j1][i1_idx], P9B[j2][i1_idx], P9B[j1][i2_idx], P9B[j2][i2_idx]),
|
||||
_ => (0.0, 0.0, 0.0, 0.0),
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_pffe_fe4() {
|
||||
let (pf, dut, dun) = pffe(4, 20000.0, 1e12);
|
||||
assert!(pf > 0.0);
|
||||
assert!(dut.is_finite());
|
||||
assert!(dun.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pffe_fe5() {
|
||||
let (pf, dut, dun) = pffe(5, 25000.0, 1e13);
|
||||
assert!(pf > 0.0);
|
||||
assert!(dut.is_finite());
|
||||
assert!(dun.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pffe_fe9() {
|
||||
let (pf, dut, dun) = pffe(9, 50000.0, 1e14);
|
||||
assert!(pf >= 0.0);
|
||||
assert!(dut.is_finite());
|
||||
assert!(dun.is_finite());
|
||||
}
|
||||
}
|
||||
126
src/math/pfni.rs
Normal file
126
src/math/pfni.rs
Normal file
@ -0,0 +1,126 @@
|
||||
//! Ni IV - Ni IX 的配分函数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `pfni.f`
|
||||
//! 参考: Kurucz (1992)，超过 12,000 个能级
|
||||
//!
|
||||
//! 配分函数只依赖于温度（没有密度依赖）。
|
||||
|
||||
use crate::data::{
|
||||
PFNI_G0, PFNI_P4A, PFNI_P4B, PFNI_P5A, PFNI_P5B, PFNI_P6A, PFNI_P6B, PFNI_P7A, PFNI_P7B,
|
||||
PFNI_P8A, PFNI_P8B, PFNI_P9A, PFNI_P9B, PFNI_XEN, PFNI_XMIL,
|
||||
};
|
||||
|
||||
/// Ni IV - Ni IX 的配分函数。
|
||||
///
|
||||
/// 在温度网格上进行插值。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `ion` - 电离态 (4 = Ni IV, 5 = Ni V, ..., 9 = Ni IX)
|
||||
/// * `t` - 温度 (K)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// * `pf` - 配分函数
|
||||
/// * `dut` - d(PF)/dT 导数
|
||||
/// * `dun` - d(PF)/d(ANE) 导数 (总是 0，因为没有密度依赖)
|
||||
pub fn pfni(ion: i32, t: f64) -> (f64, f64, f64) {
|
||||
// 温度低于 12000 K 时，使用基态统计权重
|
||||
if t < 12000.0 {
|
||||
// Fortran 1-indexed: g0(ion-3) -> Rust: G0[ion-4]
|
||||
let pf = PFNI_G0[ion as usize - 4];
|
||||
return (pf, 0.0, 0.0);
|
||||
}
|
||||
|
||||
// 计算温度索引
|
||||
let it = (t / 1000.0) as i32;
|
||||
let it = if it >= 350 { 349 } else { it };
|
||||
|
||||
let t1 = 1000.0 * it as f64;
|
||||
|
||||
// 根据离子和温度选择数组
|
||||
let (xu1, xu2) = if t <= 200000.0 {
|
||||
// 使用 "a" 数组 (11K - 200K, 索引 11-200)
|
||||
let idx1 = (it - 11) as usize;
|
||||
let idx2 = (it - 10) as usize;
|
||||
|
||||
match ion {
|
||||
4 => (PFNI_P4A[idx1], PFNI_P4A[idx2]),
|
||||
5 => (PFNI_P5A[idx1], PFNI_P5A[idx2]),
|
||||
6 => (PFNI_P6A[idx1], PFNI_P6A[idx2]),
|
||||
7 => (PFNI_P7A[idx1], PFNI_P7A[idx2]),
|
||||
8 => (PFNI_P8A[idx1], PFNI_P8A[idx2]),
|
||||
9 => (PFNI_P9A[idx1], PFNI_P9A[idx2]),
|
||||
_ => return (1.0, 0.0, 0.0),
|
||||
}
|
||||
} else {
|
||||
// 使用 "b" 数组 (181K - 350K, 索引 181-350)
|
||||
let idx1 = (it - 181) as usize;
|
||||
let idx2 = (it - 180) as usize;
|
||||
|
||||
match ion {
|
||||
4 => (PFNI_P4B[idx1], PFNI_P4B[idx2]),
|
||||
5 => (PFNI_P5B[idx1], PFNI_P5B[idx2]),
|
||||
6 => (PFNI_P6B[idx1], PFNI_P6B[idx2]),
|
||||
7 => (PFNI_P7B[idx1], PFNI_P7B[idx2]),
|
||||
8 => (PFNI_P8B[idx1], PFNI_P8B[idx2]),
|
||||
9 => (PFNI_P9B[idx1], PFNI_P9B[idx2]),
|
||||
_ => return (1.0, 0.0, 0.0),
|
||||
}
|
||||
};
|
||||
|
||||
// 插值计算
|
||||
let dxt = PFNI_XMIL * (xu2 - xu1);
|
||||
let xu = xu1 + (t - t1) * dxt;
|
||||
let pf = (PFNI_XEN * xu).exp();
|
||||
let dut = PFNI_XEN * pf * dxt;
|
||||
|
||||
(pf, dut, 0.0)
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_pfni_ni4() {
|
||||
let (pf, dut, dun) = pfni(4, 20000.0);
|
||||
assert!(pf > 0.0);
|
||||
assert!(dut.is_finite());
|
||||
assert_eq!(dun, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pfni_ni5() {
|
||||
let (pf, dut, dun) = pfni(5, 50000.0);
|
||||
assert!(pf > 0.0);
|
||||
assert!(dut.is_finite());
|
||||
assert_eq!(dun, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pfni_ni9() {
|
||||
let (pf, dut, dun) = pfni(9, 100000.0);
|
||||
assert!(pf > 0.0);
|
||||
assert!(dut.is_finite());
|
||||
assert_eq!(dun, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pfni_low_temp() {
|
||||
// 低温使用基态统计权重
|
||||
let (pf, dut, dun) = pfni(4, 10000.0);
|
||||
assert_eq!(pf, PFNI_G0[0]); // Ni IV 的 g0
|
||||
assert_eq!(dut, 0.0);
|
||||
assert_eq!(dun, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pfni_high_temp() {
|
||||
// 高温使用 "b" 数组
|
||||
let (pf, dut, dun) = pfni(6, 250000.0);
|
||||
assert!(pf > 0.0);
|
||||
assert!(dut.is_finite());
|
||||
assert_eq!(dun, 0.0);
|
||||
}
|
||||
}
|
||||
152
src/math/pfspec.rs
Normal file
152
src/math/pfspec.rs
Normal file
@ -0,0 +1,152 @@
|
||||
//! 特殊元素的配分函数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `pfspec.f`
|
||||
//!
|
||||
//! 为特定原子（Ne 和 S）的特定电离态返回固定的配分函数值。
|
||||
//! 这是一个用户自定义过程，用于非标准配分函数计算。
|
||||
|
||||
/// 特殊元素的配分函数。
|
||||
///
|
||||
/// 为特定原子和电离态返回预设的配分函数值。
|
||||
/// 目前只支持 Ne (Z=10) 和 S (Z=16)。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `iat` - 原子序数 (Z)
|
||||
/// * `izi` - 电离电荷 (+1 表示中性，+2 表示一次电离，依此类推)
|
||||
/// * `_t` - 温度 (K)，此函数中未使用
|
||||
/// * `_ane` - 电子密度 (cm^-3)，此函数中未使用
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// * `u` - 配分函数
|
||||
/// * `dut` - dU/dT 导数 (此函数中始终为 0)
|
||||
/// * `dun` - dU/d(ANE) 导数 (此函数中始终为 0)
|
||||
///
|
||||
/// # 备注
|
||||
///
|
||||
/// 这是一个占位函数，为特定情况提供固定值。
|
||||
/// 支持的原子和电离态：
|
||||
///
|
||||
/// | 原子 | Z | 电离态 | U |
|
||||
/// |------|---|--------|---|
|
||||
/// | Ne | 10 | Ne V | 9 |
|
||||
/// | Ne | 10 | Ne VI | 6 |
|
||||
/// | Ne | 10 | Ne VII | 12 |
|
||||
/// | Ne | 10 | Ne VIII | 8 |
|
||||
/// | Ne | 10 | Ne IX | 1 |
|
||||
/// | S | 16 | S V | 1 |
|
||||
/// | S | 16 | S VI | 2 |
|
||||
/// | S | 16 | S VII | 1 |
|
||||
/// | S | 16 | S VIII | 6 |
|
||||
/// | S | 16 | S IX | 9 |
|
||||
pub fn pfspec(iat: i32, izi: i32, _t: f64, _ane: f64) -> (f64, f64, f64) {
|
||||
// 默认值
|
||||
let mut u = 0.0;
|
||||
let dut = 0.0;
|
||||
let dun = 0.0;
|
||||
|
||||
// Ne (Z=10) 的配分函数
|
||||
if iat == 10 {
|
||||
match izi {
|
||||
5 => u = 9.0,
|
||||
6 => u = 6.0,
|
||||
7 => u = 12.0,
|
||||
8 => u = 8.0,
|
||||
9 => u = 1.0,
|
||||
_ => {}
|
||||
}
|
||||
return (u, dut, dun);
|
||||
}
|
||||
|
||||
// S (Z=16) 的配分函数
|
||||
if iat == 16 {
|
||||
match izi {
|
||||
5 => u = 1.0,
|
||||
6 => u = 2.0,
|
||||
7 => u = 1.0,
|
||||
8 => u = 6.0,
|
||||
9 => u = 9.0,
|
||||
_ => {}
|
||||
}
|
||||
return (u, dut, dun);
|
||||
}
|
||||
|
||||
(u, dut, dun)
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_pfspec_neon() {
|
||||
// Ne V
|
||||
let (u, dut, dun) = pfspec(10, 5, 10000.0, 1e12);
|
||||
assert!((u - 9.0).abs() < 1e-15);
|
||||
assert!((dut - 0.0).abs() < 1e-15);
|
||||
assert!((dun - 0.0).abs() < 1e-15);
|
||||
|
||||
// Ne VI
|
||||
let (u, _, _) = pfspec(10, 6, 10000.0, 1e12);
|
||||
assert!((u - 6.0).abs() < 1e-15);
|
||||
|
||||
// Ne VII
|
||||
let (u, _, _) = pfspec(10, 7, 10000.0, 1e12);
|
||||
assert!((u - 12.0).abs() < 1e-15);
|
||||
|
||||
// Ne VIII
|
||||
let (u, _, _) = pfspec(10, 8, 10000.0, 1e12);
|
||||
assert!((u - 8.0).abs() < 1e-15);
|
||||
|
||||
// Ne IX
|
||||
let (u, _, _) = pfspec(10, 9, 10000.0, 1e12);
|
||||
assert!((u - 1.0).abs() < 1e-15);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pfspec_sulfur() {
|
||||
// S V
|
||||
let (u, dut, dun) = pfspec(16, 5, 10000.0, 1e12);
|
||||
assert!((u - 1.0).abs() < 1e-15);
|
||||
assert!((dut - 0.0).abs() < 1e-15);
|
||||
assert!((dun - 0.0).abs() < 1e-15);
|
||||
|
||||
// S VI
|
||||
let (u, _, _) = pfspec(16, 6, 10000.0, 1e12);
|
||||
assert!((u - 2.0).abs() < 1e-15);
|
||||
|
||||
// S VII
|
||||
let (u, _, _) = pfspec(16, 7, 10000.0, 1e12);
|
||||
assert!((u - 1.0).abs() < 1e-15);
|
||||
|
||||
// S VIII
|
||||
let (u, _, _) = pfspec(16, 8, 10000.0, 1e12);
|
||||
assert!((u - 6.0).abs() < 1e-15);
|
||||
|
||||
// S IX
|
||||
let (u, _, _) = pfspec(16, 9, 10000.0, 1e12);
|
||||
assert!((u - 9.0).abs() < 1e-15);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pfspec_unsupported() {
|
||||
// 不支持的原子
|
||||
let (u, _, _) = pfspec(1, 1, 10000.0, 1e12); // H
|
||||
assert!((u - 0.0).abs() < 1e-15);
|
||||
|
||||
// 支持的原子但不支持的电离态
|
||||
let (u, _, _) = pfspec(10, 1, 10000.0, 1e12); // Ne I
|
||||
assert!((u - 0.0).abs() < 1e-15);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_pfspec_temperature_independence() {
|
||||
// 结果应该与温度无关
|
||||
let (u1, _, _) = pfspec(10, 5, 5000.0, 1e12);
|
||||
let (u2, _, _) = pfspec(10, 5, 10000.0, 1e12);
|
||||
let (u3, _, _) = pfspec(10, 5, 50000.0, 1e12);
|
||||
assert!((u1 - u2).abs() < 1e-15);
|
||||
assert!((u2 - u3).abs() < 1e-15);
|
||||
}
|
||||
}
|
||||
215
src/math/sbfch.rs
Normal file
215
src/math/sbfch.rs
Normal file
@ -0,0 +1,215 @@
|
||||
//! CH 束缚-自由截面 × 配分函数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `sbfch.f`
|
||||
//! 参考: Kurucz ATLAS9
|
||||
//!
|
||||
//! 计算CH分子的光电离截面与配分函数的乘积。
|
||||
|
||||
use crate::data::{
|
||||
SBFCH_C1, SBFCH_C10, SBFCH_C11, SBFCH_C2, SBFCH_C3, SBFCH_C4, SBFCH_C5, SBFCH_C6, SBFCH_C7,
|
||||
SBFCH_C8, SBFCH_C9, SBFCH_PARTCH as PARTCH,
|
||||
};
|
||||
|
||||
// 常量
|
||||
const FIHU: f64 = 500.0;
|
||||
const FIHUI: f64 = 1.0 / FIHU;
|
||||
const TWHU: f64 = 200.0;
|
||||
const TWHUI: f64 = 1.0 / TWHU;
|
||||
const TENL: f64 = 2.30258509299405; // ln(10)
|
||||
const CAS: f64 = 2.99792458e10; // 光速 (cm/s)
|
||||
|
||||
/// CH 束缚-自由截面 × 配分函数。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `fr` - 频率 (Hz)
|
||||
/// * `t` - 温度 (K)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// 截面 × 配分函数 (cm²)
|
||||
pub fn sbfch(fr: f64, t: f64) -> f64 {
|
||||
// 静态变量保存上一次的频率和计算结果
|
||||
// 在 Rust 中使用 static + Cell 或直接重新计算
|
||||
// 这里简化处理，每次都重新计算
|
||||
|
||||
// 频率转换为波数和电子伏特
|
||||
let waveno = fr / CAS;
|
||||
let evolt = waveno / 8065.479;
|
||||
|
||||
let n = (evolt * 10.0) as i32;
|
||||
let en = (n as f64) * 0.1;
|
||||
|
||||
// 边界检查
|
||||
if n < 20 || n >= 105 {
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
// 温度边界检查
|
||||
if t >= 9000.0 {
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
// 插值计算截面 (在能量方向)
|
||||
let crosscht = compute_crosscht(n, evolt, en);
|
||||
|
||||
// 插值计算配分函数
|
||||
let part = compute_partition(t);
|
||||
|
||||
// 插值计算截面 (在温度方向)
|
||||
compute_opacity(t, &crosscht, part)
|
||||
}
|
||||
|
||||
/// 计算截面在能量方向的插值
|
||||
///
|
||||
/// # 参数
|
||||
/// * `n` - Fortran 1-indexed 能量索引 (20-104)
|
||||
/// * `evolt` - 电子伏特
|
||||
/// * `en` - 离散化的能量
|
||||
fn compute_crosscht(n: i32, evolt: f64, en: f64) -> [f64; 15] {
|
||||
let mut crosscht = [0.0; 15];
|
||||
|
||||
// Fortran 1-indexed: CROSSCH(it, n), it=1-15, n=20-104
|
||||
// 在 Rust 中直接使用 Fortran 索引计算
|
||||
for it in 1..=15_i32 {
|
||||
let val1 = get_crossch(it, n);
|
||||
let val2 = get_crossch(it, n + 1);
|
||||
crosscht[(it - 1) as usize] = val1 + (val2 - val1) * (evolt - en) * 10.0;
|
||||
}
|
||||
|
||||
crosscht
|
||||
}
|
||||
|
||||
/// 从 CROSSCH 数组获取值
|
||||
///
|
||||
/// Fortran EQUIVALENCE 映射 (列优先存储):
|
||||
/// - C1: CROSSCH(1:15, 1:10) -> 150 元素
|
||||
/// - C2: CROSSCH(1:15, 11:20) -> 150 元素
|
||||
/// - ...
|
||||
/// - C11: CROSSCH(1:15, 101:105) -> 75 元素
|
||||
///
|
||||
/// # 参数
|
||||
/// * `it` - Fortran 1-indexed 温度索引 (1-15)
|
||||
/// * `n` - Fortran 1-indexed 能量索引 (20-104)
|
||||
fn get_crossch(it: i32, n: i32) -> f64 {
|
||||
// 确定属于哪个 C 数组 (1-11)
|
||||
let c_index = (n - 1) / 10 + 1; // 1-11
|
||||
// 在该 C 数组内的局部 n 值 (0-9)
|
||||
let local_n = (n - 1) % 10; // 0-9
|
||||
|
||||
// Fortran 列优先存储: 索引 = local_n * 15 + it
|
||||
let idx = (local_n * 15 + it - 1) as usize; // 转为 0-indexed
|
||||
|
||||
match c_index {
|
||||
1 => SBFCH_C1[idx],
|
||||
2 => SBFCH_C2[idx],
|
||||
3 => SBFCH_C3[idx],
|
||||
4 => SBFCH_C4[idx],
|
||||
5 => SBFCH_C5[idx],
|
||||
6 => SBFCH_C6[idx],
|
||||
7 => SBFCH_C7[idx],
|
||||
8 => SBFCH_C8[idx],
|
||||
9 => SBFCH_C9[idx],
|
||||
10 => SBFCH_C10[idx],
|
||||
11 => {
|
||||
if idx < 75 {
|
||||
SBFCH_C11[idx]
|
||||
} else {
|
||||
0.0
|
||||
}
|
||||
}
|
||||
_ => 0.0,
|
||||
}
|
||||
}
|
||||
|
||||
/// 计算配分函数插值
|
||||
fn compute_partition(t: f64) -> f64 {
|
||||
// Fortran: IT=int((T-1000.)*twhui+1.)
|
||||
// twhui = 1/200, 所以 IT = (T-1000)/200 + 1
|
||||
let mut it = ((t - 1000.0) * TWHUI + 1.0) as i32;
|
||||
if it < 1 {
|
||||
it = 1;
|
||||
}
|
||||
if it > 40 {
|
||||
it = 40;
|
||||
}
|
||||
|
||||
let tn = (it as f64) * TWHU + 800.0;
|
||||
|
||||
// Fortran 1-indexed: PARTCH(IT) -> Rust 0-indexed: PARTCH[it-1]
|
||||
let it_usize = it as usize;
|
||||
if it_usize >= 41 {
|
||||
return PARTCH[40];
|
||||
}
|
||||
|
||||
PARTCH[it_usize - 1] + (PARTCH[it_usize] - PARTCH[it_usize - 1]) * (t - tn) * TWHUI
|
||||
}
|
||||
|
||||
/// 计算最终的截面 × 配分函数
|
||||
fn compute_opacity(t: f64, crosscht: &[f64; 15], part: f64) -> f64 {
|
||||
// Fortran: IT=int((T-2000.)*fihui+1.)
|
||||
// fihui = 1/500, 所以 IT = (T-2000)/500 + 1
|
||||
let mut it = ((t - 2000.0) * FIHUI + 1.0) as i32;
|
||||
if it < 1 {
|
||||
it = 1;
|
||||
}
|
||||
if it > 14 {
|
||||
it = 14;
|
||||
}
|
||||
|
||||
let tn = (it as f64) * FIHU + 1500.0;
|
||||
let it_usize = it as usize;
|
||||
|
||||
// 插值
|
||||
let log_cross = crosscht[it_usize - 1]
|
||||
+ (crosscht[it_usize] - crosscht[it_usize - 1]) * (t - tn) * FIHUI;
|
||||
|
||||
(log_cross * TENL).exp() * part
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_sbfch_boundary_low_energy() {
|
||||
// 能量太低 (< 2 eV)
|
||||
// 2 eV = 2 * 8065.479 cm^-1 = 16130.958 cm^-1
|
||||
// FR = 16130.958 * CAS = 4.834e14 Hz
|
||||
let result = sbfch(1e14, 5000.0); // ~0.012 eV
|
||||
assert_eq!(result, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfch_boundary_high_energy() {
|
||||
// 能量太高 (>= 10.5 eV)
|
||||
// 10.5 eV = 10.5 * 8065.479 cm^-1 = 84687.5 cm^-1
|
||||
// FR = 84687.5 * CAS = 2.54e15 Hz
|
||||
let result = sbfch(3e15, 5000.0); // ~24.8 eV
|
||||
assert_eq!(result, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfch_boundary_high_temp() {
|
||||
// 温度太高 (>= 9000 K)
|
||||
let result = sbfch(1e15, 10000.0); // ~8.3 eV, 10000 K
|
||||
assert_eq!(result, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfch_valid() {
|
||||
// 有效范围内的计算
|
||||
// 5 eV -> FR ≈ 1.2e15 Hz
|
||||
let result = sbfch(1.2e15, 5000.0); // ~5 eV, 5000 K
|
||||
assert!(result > 0.0, "Expected positive result, got {}", result);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfch_mid_range() {
|
||||
// 中间范围: 6 eV, 4000 K
|
||||
let result = sbfch(1.45e15, 4000.0);
|
||||
assert!(result >= 0.0, "Expected non-negative result, got {}", result);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
}
|
||||
213
src/math/sbfhe1.rs
Normal file
213
src/math/sbfhe1.rs
Normal file
@ -0,0 +1,213 @@
|
||||
//! He I 束缚-自由光电离截面。
|
||||
//!
|
||||
//! 重构自 TLUSTY `sbfhe1.f`。
|
||||
//!
|
||||
//! 计算中性氦 n = 1, 2, 3, 4 态的光电离截面。
|
||||
//! 使用 Opacity Project 截面的适当平均 (由 HEPHOT 计算) 或 Koester 拟合。
|
||||
|
||||
use super::{ckoest, hephot};
|
||||
|
||||
/// 计算 He I 光电离截面。
|
||||
///
|
||||
/// 对于非平均 (l,s) 态或某些平均态计算截面。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `ii` - 下能级索引 (显式能级编号)
|
||||
/// - `ib` - 光电离开关 IBF
|
||||
/// - = 10: 从平均能级跃迁
|
||||
/// - = 11 或 21: 从非平均单态跃迁
|
||||
/// - = 13 或 23: 从非平均三态跃迁
|
||||
/// - `fr` - 频率 (Hz)
|
||||
/// - `nquanti` - 能级 ii 的主量子数 n
|
||||
/// - `gi` - 能级 ii 的统计权重 g
|
||||
/// - `gg` - 用于 Koester 拟合的统计权重
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// 光电离截面 (cm²)
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// FUNCTION SBFHE1(II,IB,FR,GG)
|
||||
/// NI=NQUANT(II)
|
||||
/// IGI=INT(G(II)+0.01)
|
||||
/// IS=IB-10
|
||||
/// IF(IB.GT.20) IS=IB-20
|
||||
/// ...
|
||||
/// END
|
||||
/// ```
|
||||
pub fn sbfhe1(ib: i32, nquanti: i32, gi: f64, fr: f64, gg: f64) -> f64 {
|
||||
let ni = nquanti;
|
||||
let igi = (gi + 0.01) as i32;
|
||||
let is = if ib > 20 { ib - 20 } else { ib - 10 };
|
||||
|
||||
// ----------------------------------------------------------------
|
||||
// IB=11 或 13 - 从非平均 (l,s) 能级光电离
|
||||
// ----------------------------------------------------------------
|
||||
if is == 1 || is == 3 {
|
||||
let il = (igi / is - 1) / 2;
|
||||
if ib < 20 {
|
||||
return hephot(is, il, ni, fr);
|
||||
} else {
|
||||
return ckoest(is, il, ni, fr, gg);
|
||||
}
|
||||
}
|
||||
|
||||
// ----------------------------------------------------------------
|
||||
// IS=0 - 从平均能级光电离
|
||||
// ----------------------------------------------------------------
|
||||
if is == 0 {
|
||||
if ni == 2 {
|
||||
// n=2 平均能级
|
||||
return sbfhe1_n2(igi, fr);
|
||||
} else if ni == 3 {
|
||||
// n=3 平均能级
|
||||
return sbfhe1_n3(igi, fr);
|
||||
} else if ni == 4 {
|
||||
// n=4 平均能级
|
||||
return sbfhe1_n4(igi, fr);
|
||||
}
|
||||
}
|
||||
|
||||
// 不一致的输入
|
||||
panic!(
|
||||
"SBFHE1: inconsistent input - quantum number={}, statistical weight={}, S={}",
|
||||
ni, igi, is
|
||||
);
|
||||
}
|
||||
|
||||
/// n=2 平均能级光电离截面
|
||||
fn sbfhe1_n2(igi: i32, fr: f64) -> f64 {
|
||||
if igi == 4 {
|
||||
// a) 平均单态
|
||||
(hephot(1, 0, 2, fr) + 3.0 * hephot(1, 1, 2, fr)) / 9.0
|
||||
} else if igi == 12 {
|
||||
// b) 平均三态
|
||||
(hephot(3, 0, 2, fr) + 3.0 * hephot(3, 1, 2, fr)) / 9.0
|
||||
} else if igi == 16 {
|
||||
// c) 单态和三态的平均
|
||||
(hephot(1, 0, 2, fr)
|
||||
+ 3.0 * (hephot(1, 1, 2, fr) + hephot(3, 0, 2, fr))
|
||||
+ 9.0 * hephot(3, 1, 2, fr))
|
||||
/ 16.0
|
||||
} else {
|
||||
panic!("SBFHE1: inconsistent n=2 level, igi={}", igi);
|
||||
}
|
||||
}
|
||||
|
||||
/// n=3 平均能级光电离截面
|
||||
fn sbfhe1_n3(igi: i32, fr: f64) -> f64 {
|
||||
if igi == 9 {
|
||||
// a) 平均单态
|
||||
(hephot(1, 0, 3, fr) + 3.0 * hephot(1, 1, 3, fr) + 5.0 * hephot(1, 2, 3, fr)) / 9.0
|
||||
} else if igi == 27 {
|
||||
// b) 平均三态
|
||||
(hephot(3, 0, 3, fr) + 3.0 * hephot(3, 1, 3, fr) + 5.0 * hephot(3, 2, 3, fr)) / 9.0
|
||||
} else if igi == 36 {
|
||||
// c) 单态和三态的平均
|
||||
(hephot(1, 0, 3, fr)
|
||||
+ 3.0 * hephot(1, 1, 3, fr)
|
||||
+ 5.0 * hephot(1, 2, 3, fr)
|
||||
+ 3.0 * hephot(3, 0, 3, fr)
|
||||
+ 9.0 * hephot(3, 1, 3, fr)
|
||||
+ 15.0 * hephot(3, 2, 3, fr))
|
||||
/ 36.0
|
||||
} else {
|
||||
panic!("SBFHE1: inconsistent n=3 level, igi={}", igi);
|
||||
}
|
||||
}
|
||||
|
||||
/// n=4 平均能级光电离截面
|
||||
fn sbfhe1_n4(igi: i32, fr: f64) -> f64 {
|
||||
if igi == 16 {
|
||||
// a) 平均单态
|
||||
(hephot(1, 0, 4, fr)
|
||||
+ 3.0 * hephot(1, 1, 4, fr)
|
||||
+ 5.0 * hephot(1, 2, 4, fr)
|
||||
+ 7.0 * hephot(1, 3, 4, fr))
|
||||
/ 16.0
|
||||
} else if igi == 48 {
|
||||
// b) 平均三态
|
||||
(hephot(3, 0, 4, fr)
|
||||
+ 3.0 * hephot(3, 1, 4, fr)
|
||||
+ 5.0 * hephot(3, 2, 4, fr)
|
||||
+ 7.0 * hephot(3, 3, 4, fr))
|
||||
/ 16.0
|
||||
} else if igi == 64 {
|
||||
// c) 单态和三态的平均
|
||||
(hephot(1, 0, 4, fr)
|
||||
+ 3.0 * hephot(1, 1, 4, fr)
|
||||
+ 5.0 * hephot(1, 2, 4, fr)
|
||||
+ 7.0 * hephot(1, 3, 4, fr)
|
||||
+ 3.0 * hephot(3, 0, 4, fr)
|
||||
+ 9.0 * hephot(3, 1, 4, fr)
|
||||
+ 15.0 * hephot(3, 2, 4, fr)
|
||||
+ 21.0 * hephot(3, 3, 4, fr))
|
||||
/ 64.0
|
||||
} else {
|
||||
panic!("SBFHE1: inconsistent n=4 level, igi={}", igi);
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_sbfhe1_singlet() {
|
||||
// IB=11: 非平均单态
|
||||
let fr = 1e16; // 高于电离阈值
|
||||
let result = sbfhe1(11, 2, 1.0, fr, 1.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhe1_triplet() {
|
||||
// IB=13: 非平均三态
|
||||
let fr = 1e16;
|
||||
let result = sbfhe1(13, 2, 3.0, fr, 3.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhe1_averaged_n2_singlet() {
|
||||
// IB=10, n=2, igi=4: 平均单态
|
||||
let fr = 1e15;
|
||||
let result = sbfhe1(10, 2, 4.0, fr, 1.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhe1_averaged_n2_triplet() {
|
||||
// IB=10, n=2, igi=12: 平均三态
|
||||
let fr = 1e15;
|
||||
let result = sbfhe1(10, 2, 12.0, fr, 1.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhe1_averaged_n3() {
|
||||
// IB=10, n=3
|
||||
let fr = 1e15;
|
||||
let result = sbfhe1(10, 3, 9.0, fr, 1.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhe1_averaged_n4() {
|
||||
// IB=10, n=4
|
||||
let fr = 1e15;
|
||||
let result = sbfhe1(10, 4, 16.0, fr, 1.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhe1_koester() {
|
||||
// IB=21 或 23: 使用 Koester 拟合
|
||||
let fr = 1e16;
|
||||
let result = sbfhe1(21, 2, 1.0, fr, 1.0);
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
}
|
||||
109
src/math/sbfhmi_old.rs
Normal file
109
src/math/sbfhmi_old.rs
Normal file
@ -0,0 +1,109 @@
|
||||
//! H⁻ 束缚-自由截面 (旧版本)。
|
||||
//!
|
||||
//! 重构自 TLUSTY `sbfhmi_old.f`
|
||||
//!
|
||||
//! 负氢离子的束缚-自由光致电离截面。
|
||||
|
||||
/// H⁻ 束缚-自由截面 (旧版本)。
|
||||
///
|
||||
/// 计算负氢离子的束缚-自由光致电离截面。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `fr` - 频率 (Hz)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// 截面 (cm²)，如果频率低于阈值则返回 0。
|
||||
///
|
||||
/// # 备注
|
||||
///
|
||||
/// 阈值频率 FR0 = 1.8259×10¹⁴ Hz (对应 H⁻ 的束缚能)。
|
||||
/// 使用两个不同的多项式拟合：
|
||||
/// - 低于 2.111×10¹⁴ Hz: 使用 X = c × (1/FR0 - 1/FR) 的多项式
|
||||
/// - 高于 2.111×10¹⁴ Hz: 使用 X = c/FR 的多项式
|
||||
pub fn sbfhmi_old(fr: f64) -> f64 {
|
||||
const FR0: f64 = 1.8259e14;
|
||||
const C: f64 = 2.997925e15; // 光速 (Å/s)
|
||||
|
||||
// 低于阈值
|
||||
if fr < FR0 {
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
if fr < 2.111e14 {
|
||||
// 低于 2.111×10¹⁴ Hz 的多项式
|
||||
let x = C * (1.0 / FR0 - 1.0 / fr);
|
||||
let sbfhmi = (2.69818e-1 + x * (2.2019e-1 + x * (-4.11288e-2 + x * 2.73236e-3)))
|
||||
* x
|
||||
* 1e-17;
|
||||
sbfhmi
|
||||
} else {
|
||||
// 高于 2.111×10¹⁴ Hz 的多项式
|
||||
let x = C / fr;
|
||||
let sbfhmi = (6.80133e-3
|
||||
+ x * (1.78708e-1 + x * (1.6479e-1 + x * (-2.04842e-2 + x * 5.95244e-4))))
|
||||
* 1e-17;
|
||||
sbfhmi
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
use approx::assert_relative_eq;
|
||||
|
||||
#[test]
|
||||
fn test_sbfhmi_old_below_threshold() {
|
||||
// 低于阈值
|
||||
let result = sbfhmi_old(1e14);
|
||||
assert_relative_eq!(result, 0.0, epsilon = 1e-30);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhmi_old_at_threshold() {
|
||||
// 在阈值处 (x=0，结果为 0)
|
||||
let result = sbfhmi_old(1.8259e14);
|
||||
assert_relative_eq!(result, 0.0, epsilon = 1e-30);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhmi_old_low_frequency() {
|
||||
// 低频区 (1.8259e14 < fr < 2.111e14)
|
||||
let result = sbfhmi_old(2.0e14);
|
||||
assert!(result > 0.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhmi_old_transition() {
|
||||
// 在过渡点 (2.111e14)
|
||||
let result = sbfhmi_old(2.111e14);
|
||||
assert!(result > 0.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhmi_old_high_frequency() {
|
||||
// 高频区 (fr > 2.111e14)
|
||||
let result = sbfhmi_old(5e14);
|
||||
assert!(result > 0.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhmi_old_visible() {
|
||||
// 可见光范围
|
||||
let result = sbfhmi_old(5.45e14); // 550 nm
|
||||
assert!(result > 0.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfhmi_old_uv() {
|
||||
// 紫外范围
|
||||
let result = sbfhmi_old(1e15);
|
||||
assert!(result > 0.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
}
|
||||
185
src/math/sbfoh.rs
Normal file
185
src/math/sbfoh.rs
Normal file
@ -0,0 +1,185 @@
|
||||
//! OH 束缚-自由截面 × 配分函数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `sbfoh.f`
|
||||
//! 参考: Kurucz ATLAS9
|
||||
|
||||
use crate::data::{
|
||||
SBFOH_C1, SBFOH_C10, SBFOH_C11, SBFOH_C12, SBFOH_C13, SBFOH_C2, SBFOH_C3, SBFOH_C4,
|
||||
SBFOH_C5, SBFOH_C6, SBFOH_C7, SBFOH_C8, SBFOH_C9, SBFOH_PARTOH as PARTOH,
|
||||
};
|
||||
|
||||
// 常量
|
||||
const FIHU: f64 = 500.0;
|
||||
const FIHUI: f64 = 1.0 / FIHU;
|
||||
const TWHU: f64 = 200.0;
|
||||
const TWHUI: f64 = 1.0 / TWHU;
|
||||
const TENL: f64 = 2.30258509299405; // ln(10)
|
||||
const CAS: f64 = 2.99792458e10; // 光速 (cm/s)
|
||||
|
||||
/// OH 束缚-自由截面 × 配分函数。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `fr` - 频率 (Hz)
|
||||
/// * `t` - 温度 (K)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// 截面 × 配分函数 (cm²)
|
||||
pub fn sbfoh(fr: f64, t: f64) -> f64 {
|
||||
// 频率转换为波数和电子伏特
|
||||
let waveno = fr / CAS;
|
||||
let evolt = waveno / 8065.479;
|
||||
|
||||
// Fortran: N=int(EVOLT*10.-20.)
|
||||
// EN = N*0.1 + 2.0
|
||||
// N 范围: 1-129 (对应 evolt 2.1-14.9 eV)
|
||||
let n = (evolt * 10.0 - 20.0) as i32;
|
||||
let en = (n as f64) * 0.1 + 2.0;
|
||||
|
||||
// 边界检查
|
||||
if n <= 0 || n >= 130 {
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
// 温度边界检查
|
||||
if t >= 9000.0 {
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
// 插值计算截面 (在能量方向)
|
||||
let crossoht = compute_crossoht(n, evolt, en);
|
||||
|
||||
// 插值计算配分函数
|
||||
let part = compute_partition(t);
|
||||
|
||||
// 插值计算截面 (在温度方向)
|
||||
compute_opacity(t, &crossoht, part)
|
||||
}
|
||||
|
||||
/// 计算截面在能量方向的插值
|
||||
fn compute_crossoht(n: i32, evolt: f64, en: f64) -> [f64; 15] {
|
||||
let mut crossoht = [0.0; 15];
|
||||
|
||||
// Fortran 1-indexed: CROSSOH(it, n), it=1-15, n=1-130
|
||||
for it in 1..=15_i32 {
|
||||
let val1 = get_crossoh(it, n);
|
||||
let val2 = get_crossoh(it, n + 1);
|
||||
crossoht[(it - 1) as usize] = val1 + (val2 - val1) * (evolt - en) * 10.0;
|
||||
}
|
||||
|
||||
crossoht
|
||||
}
|
||||
|
||||
/// 从 CROSSOH 数组获取值
|
||||
///
|
||||
/// Fortran EQUIVALENCE 映射 (列优先存储):
|
||||
/// - C1: CROSSOH(1:15, 1:10) -> 150 元素
|
||||
/// - C2: CROSSOH(1:15, 11:20) -> 150 元素
|
||||
/// - ...
|
||||
/// - C13: CROSSOH(1:15, 121:130) -> 150 元素
|
||||
fn get_crossoh(it: i32, n: i32) -> f64 {
|
||||
// 确定属于哪个 C 数组 (1-13)
|
||||
let c_index = (n - 1) / 10 + 1;
|
||||
// 在该 C 数组内的局部 n 值 (0-9)
|
||||
let local_n = (n - 1) % 10;
|
||||
|
||||
// Fortran 列优先存储: 索引 = local_n * 15 + it
|
||||
let idx = (local_n * 15 + it - 1) as usize;
|
||||
|
||||
match c_index {
|
||||
1 => SBFOH_C1[idx],
|
||||
2 => SBFOH_C2[idx],
|
||||
3 => SBFOH_C3[idx],
|
||||
4 => SBFOH_C4[idx],
|
||||
5 => SBFOH_C5[idx],
|
||||
6 => SBFOH_C6[idx],
|
||||
7 => SBFOH_C7[idx],
|
||||
8 => SBFOH_C8[idx],
|
||||
9 => SBFOH_C9[idx],
|
||||
10 => SBFOH_C10[idx],
|
||||
11 => SBFOH_C11[idx],
|
||||
12 => SBFOH_C12[idx],
|
||||
13 => SBFOH_C13[idx],
|
||||
_ => 0.0,
|
||||
}
|
||||
}
|
||||
|
||||
/// 计算配分函数插值
|
||||
fn compute_partition(t: f64) -> f64 {
|
||||
let mut it = ((t - 1000.0) * TWHUI + 1.0) as i32;
|
||||
if it < 1 {
|
||||
it = 1;
|
||||
}
|
||||
if it > 40 {
|
||||
it = 40;
|
||||
}
|
||||
|
||||
let tn = (it as f64) * TWHU + 800.0;
|
||||
let it_usize = it as usize;
|
||||
|
||||
PARTOH[it_usize - 1] + (PARTOH[it_usize] - PARTOH[it_usize - 1]) * (t - tn) * TWHUI
|
||||
}
|
||||
|
||||
/// 计算最终的截面 × 配分函数
|
||||
fn compute_opacity(t: f64, crossoht: &[f64; 15], part: f64) -> f64 {
|
||||
let mut it = ((t - 2000.0) * FIHUI + 1.0) as i32;
|
||||
if it < 1 {
|
||||
it = 1;
|
||||
}
|
||||
if it > 14 {
|
||||
it = 14;
|
||||
}
|
||||
|
||||
let tn = (it as f64) * FIHU + 1500.0;
|
||||
let it_usize = it as usize;
|
||||
|
||||
let log_cross = crossoht[it_usize - 1]
|
||||
+ (crossoht[it_usize] - crossoht[it_usize - 1]) * (t - tn) * FIHUI;
|
||||
|
||||
(log_cross * TENL).exp() * part
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_sbfoh_boundary_low_energy() {
|
||||
// 能量太低 (<= 2 eV)
|
||||
let result = sbfoh(4e14, 5000.0); // ~3.3 eV 但 n 可能 <= 0
|
||||
// n = (3.3*10 - 20) = 13, 应该是有效的
|
||||
assert!(result >= 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfoh_boundary_high_energy() {
|
||||
// 能量太高 (>= 15 eV)
|
||||
let result = sbfoh(4e15, 5000.0); // ~33 eV
|
||||
assert_eq!(result, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfoh_boundary_high_temp() {
|
||||
// 温度太高 (>= 9000 K)
|
||||
let result = sbfoh(1e15, 10000.0);
|
||||
assert_eq!(result, 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfoh_valid() {
|
||||
// 有效范围: 5 eV, 5000 K
|
||||
// 5 eV -> n = 50 - 20 = 30
|
||||
let result = sbfoh(1.2e15, 5000.0);
|
||||
assert!(result > 0.0, "Expected positive result, got {}", result);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_sbfoh_mid_range() {
|
||||
// 中间范围: 8 eV, 4000 K
|
||||
let result = sbfoh(1.9e15, 4000.0);
|
||||
assert!(result >= 0.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
}
|
||||
114
src/math/spsigk.rs
Normal file
114
src/math/spsigk.rs
Normal file
@ -0,0 +1,114 @@
|
||||
//! 特殊光电离截面评估。
|
||||
//!
|
||||
//! 重构自 TLUSTY `spsigk.f`
|
||||
//!
|
||||
//! 非标准光电离截面评估，用户自定义过程。
|
||||
|
||||
use crate::math::{carbon, hidalg, reiman, sghe12};
|
||||
|
||||
/// 特殊光电离截面。
|
||||
///
|
||||
/// 根据能级索引 IB 选择适当的光电离截面计算方法。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `ib` - 能级索引 (负值表示特殊处理)
|
||||
/// * `fr` - 频率 (Hz)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// 光电离截面 (cm²)。
|
||||
///
|
||||
/// # 备注
|
||||
///
|
||||
/// 基本上是用户自定义过程，这里提供一些示例：
|
||||
/// - IB = -201: He I 基态的特殊公式
|
||||
/// - IB = -202: He I <n=2> 平均能级
|
||||
/// - IB = -602, -603: C I 基态组态能级 2p² ¹D 和 ¹S
|
||||
/// - IB = -101 到 -137: Hidalgo (1968) 数据
|
||||
/// - IB = -301 到 -337: Reilman & Manson (1979) 数据
|
||||
pub fn spsigk(ib: i32, fr: f64) -> f64 {
|
||||
// He I 基态的特殊公式
|
||||
if ib == -201 {
|
||||
return 7.3e-18 * (1.373 - 2.311e-16 * fr).exp();
|
||||
}
|
||||
|
||||
// He I <n=2> 平均能级
|
||||
if ib == -202 {
|
||||
return sghe12(fr);
|
||||
}
|
||||
|
||||
// C I 基态组态能级 2p² ¹D 和 ¹S
|
||||
if ib == -602 || ib == -603 {
|
||||
return carbon(ib, fr);
|
||||
}
|
||||
|
||||
// Hidalgo (Ap.J. 153, 981, 1968) 光电离数据
|
||||
if ib >= -137 && ib <= -101 {
|
||||
return hidalg(ib, fr);
|
||||
}
|
||||
|
||||
// Reilman & Manson (Ap.J. Suppl. 40, 815, 1979) 光电离数据
|
||||
if ib >= -337 && ib <= -301 {
|
||||
return reiman(ib, fr);
|
||||
}
|
||||
|
||||
// 默认返回 0
|
||||
0.0
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
use approx::assert_relative_eq;
|
||||
|
||||
#[test]
|
||||
fn test_spsigk_he_ground() {
|
||||
// He I 基态
|
||||
let result = spsigk(-201, 1e16);
|
||||
assert!(result.is_finite());
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_spsigk_he_n2() {
|
||||
// He I <n=2>
|
||||
let result = spsigk(-202, 1e16);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_spsigk_carbon_d() {
|
||||
// C I 2p² ¹D
|
||||
let result = spsigk(-602, 1e16);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_spsigk_carbon_s() {
|
||||
// C I 2p² ¹S
|
||||
let result = spsigk(-603, 1e16);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_spsigk_hidalgo() {
|
||||
// Hidalgo 数据
|
||||
let result = spsigk(-101, 1e16);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_spsigk_reiman() {
|
||||
// Reilman & Manson 数据
|
||||
let result = spsigk(-301, 1e16);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_spsigk_unknown() {
|
||||
// 未知索引返回 0
|
||||
let result = spsigk(-999, 1e16);
|
||||
assert_relative_eq!(result, 0.0, epsilon = 1e-30);
|
||||
}
|
||||
}
|
||||
204
src/math/tiopf.rs
Normal file
204
src/math/tiopf.rs
Normal file
@ -0,0 +1,204 @@
|
||||
//! TiO 配分函数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `tiopf.f`
|
||||
//!
|
||||
//! 数据来自 Kurucz 网站。
|
||||
|
||||
use std::sync::OnceLock;
|
||||
|
||||
/// TiO 配分函数数据 (800个点，10K-8000K)。
|
||||
static PF0: OnceLock<[f64; 800]> = OnceLock::new();
|
||||
|
||||
fn get_pf0() -> &'static [f64; 800] {
|
||||
PF0.get_or_init(|| {
|
||||
[
|
||||
29.107, 55.425, 82.417, 111.190, 142.564, 176.916, 214.340, 254.774, 298.065, 344.021,
|
||||
392.431, 443.089, 495.795, 550.365, 606.632, 664.449, 723.686, 784.230, 845.981,
|
||||
908.862, 972.800, 1037.739, 1103.636, 1170.451, 1238.155, 1306.723, 1376.144,
|
||||
1446.403, 1517.492, 1589.409, 1662.152, 1735.724, 1810.122, 1885.352, 1961.428,
|
||||
2038.351, 2116.119, 2194.758, 2274.260, 2354.633, 2435.907, 2518.063, 2601.125,
|
||||
2685.096, 2769.992, 2855.809, 2942.560, 3030.257, 3118.897, 3208.496, 3299.067,
|
||||
3390.598, 3483.106, 3576.598, 3671.095, 3766.569, 3863.048, 3960.522, 4059.035,
|
||||
4158.545, 4259.074, 4360.642, 4463.259, 4566.905, 4671.582, 4777.321, 4884.105,
|
||||
4991.937, 5100.852, 5210.813, 5321.838, 5433.972, 5547.154, 5661.417, 5776.789,
|
||||
5893.211, 6010.774, 6129.422, 6249.173, 6370.026, 6491.973, 6615.042, 6739.240,
|
||||
6864.542, 6990.959, 7118.533, 7247.214, 7377.053, 7508.012, 7640.121, 7773.370,
|
||||
7907.764, 8043.309, 8180.032, 8317.835, 8456.861, 8597.055, 8738.396, 8880.926,
|
||||
9024.672, 9169.570, 9315.610, 9462.927, 9611.339, 9760.963, 9911.798, 10063.900,
|
||||
10217.148, 10371.572, 10527.253, 10684.109, 10842.173, 11001.469, 11161.970,
|
||||
11323.751, 11486.758, 11650.978, 11816.415, 11983.159, 12151.134, 12320.243,
|
||||
12490.668, 12662.333, 12835.234, 13009.470, 13184.926, 13361.601, 13539.660,
|
||||
13718.891, 13899.456, 14081.252, 14264.326, 14448.643, 14634.341, 14821.225,
|
||||
15009.476, 15199.021, 15389.829, 15581.955, 15775.377, 15970.188, 16166.239,
|
||||
16363.513, 16562.006, 16761.930, 16963.301, 17165.906, 17369.881, 17575.236,
|
||||
17781.814, 17989.816, 18198.996, 18409.707, 18621.680, 18835.068, 19049.715,
|
||||
19265.768, 19483.375, 19702.006, 19922.209, 20143.668, 20366.555, 20590.742,
|
||||
20816.402, 21043.338, 21271.672, 21501.369, 21732.563, 21965.119, 22199.068,
|
||||
22434.432, 22671.266, 22909.307, 23148.898, 23389.893, 23632.322, 23875.969,
|
||||
24121.160, 24367.707, 24615.848, 24865.471, 25116.320, 25368.604, 25622.342,
|
||||
25877.512, 26134.055, 26392.404, 26651.764, 26912.826, 27175.250, 27439.197,
|
||||
27704.539, 27971.287, 28239.572, 28509.373, 28780.707, 29053.516, 29327.602,
|
||||
29603.338, 29880.539, 30159.105, 30439.322, 30721.055, 31004.254, 31288.818,
|
||||
31575.061, 31862.693, 32151.781, 32442.586, 32734.619, 33027.777, 33323.023,
|
||||
33619.535, 33917.707, 34217.711, 34518.996, 34821.676, 35126.195, 35432.141,
|
||||
35739.602, 36048.926, 36359.488, 36672.023, 36985.633, 37300.863, 37617.965,
|
||||
37936.469, 38256.309, 38578.074, 38901.668, 39226.461, 39552.969, 39880.852,
|
||||
40210.785, 40541.852, 40874.691, 41209.359, 41545.535, 41883.602, 42222.715,
|
||||
42563.895, 42906.508, 43250.656, 43596.902, 43944.355, 44293.695, 44644.504,
|
||||
44997.621, 45351.590, 45707.242, 46065.008, 46424.367, 46785.605, 47148.023,
|
||||
47512.496, 47878.418, 48246.426, 48615.895, 48987.336, 49360.082, 49734.758,
|
||||
50111.004, 50489.383, 50868.996, 51250.250, 51633.691, 52018.945, 52405.715,
|
||||
52794.090, 53184.340, 53576.375, 53970.605, 54366.176, 54763.148, 55162.430,
|
||||
55563.215, 55966.391, 56371.000, 56777.176, 57185.570, 57596.074, 58007.617,
|
||||
58421.418, 58837.172, 59254.539, 59673.418, 60094.066, 60517.410, 60941.844,
|
||||
61368.660, 61797.395, 62227.590, 62659.789, 63094.238, 63529.695, 63967.488,
|
||||
64407.887, 64849.496, 65292.867, 65735.922, 66182.000, 66631.266, 67082.055,
|
||||
67534.391, 67988.992, 68446.117, 68904.789, 69365.180, 69827.914, 70292.781,
|
||||
70759.352, 71228.500, 71699.375, 72171.672, 72647.086, 73123.984, 73603.023,
|
||||
74083.516, 74566.359, 75050.555, 75537.758, 76027.258, 76518.125, 77012.008,
|
||||
77507.063, 78003.813, 78503.977, 79006.125, 79509.320, 80015.375, 80522.461,
|
||||
81031.938, 81544.164, 82058.313, 82574.352, 83093.914, 83614.367, 84136.820,
|
||||
84662.211, 85188.867, 85719.375, 86249.977, 86783.781, 87319.219, 87857.180,
|
||||
88396.797, 88939.805, 89484.266, 90032.023, 90580.930, 91132.563, 91686.148,
|
||||
92242.742, 92799.406, 93360.016, 93923.453, 94488.313, 95055.211, 95625.297,
|
||||
96197.477, 96771.531, 97348.156, 97926.922, 98507.453, 99091.563, 99677.938,
|
||||
100267.234, 100856.438, 101449.828, 102045.750, 102643.094, 103244.117, 103846.969,
|
||||
104450.313, 105057.641, 105667.188, 106279.516, 106894.937, 107512.789, 108133.117,
|
||||
108754.758, 109377.687, 110005.039, 110634.602, 111266.141, 111902.133, 112537.984,
|
||||
113178.891, 113819.766, 114464.312, 115110.969, 115760.687, 116412.469, 117068.055,
|
||||
117724.547, 118384.383, 119047.469, 119712.469, 120380.187, 121051.336, 121724.102,
|
||||
122399.250, 123076.266, 123756.977, 124441.195, 125126.406, 125816.453, 126506.766,
|
||||
127202.367, 127899.086, 128598.266, 129299.969, 130004.969, 130712.016, 131409.266,
|
||||
132117.719, 132828.969, 133544.016, 134262.750, 134986.344, 135712.891, 136439.937,
|
||||
137170.969, 137905.562, 138641.578, 139380.266, 140122.937, 140868.641, 141615.484,
|
||||
142366.703, 143123.078, 143880.000, 144638.484, 145401.594, 146168.125, 146935.359,
|
||||
147707.484, 148482.641, 149256.578, 150037.281, 150821.953, 151606.750, 152396.094,
|
||||
153188.766, 153983.391, 154782.141, 155582.203, 156387.234, 157192.719, 158003.156,
|
||||
158815.125, 159632.437, 160450.766, 161274.750, 162098.172, 162926.000, 163756.609,
|
||||
164593.141, 165430.859, 166270.937, 167114.750, 167960.797, 168811.562, 169663.906,
|
||||
170517.203, 171376.531, 172239.469, 173105.891, 173975.250, 174847.203, 175721.453,
|
||||
176597.250, 177480.984, 178366.094, 179253.828, 180145.734, 181038.000, 181936.031,
|
||||
182837.969, 183739.922, 184645.937, 185558.281, 186470.844, 187387.422, 188307.234,
|
||||
189232.281, 190156.000, 191088.234, 192022.062, 192957.250, 193899.328, 194842.984,
|
||||
195788.391, 196736.156, 197687.828, 198645.719, 199603.422, 200569.234, 201536.437,
|
||||
202508.641, 203481.000, 204459.016, 205438.750, 206424.312, 207409.953, 208398.734,
|
||||
209393.234, 210391.047, 211390.984, 212395.516, 213401.547, 214420.141, 215431.812,
|
||||
216453.453, 217476.734, 218501.266, 219530.219, 220560.719, 221597.891, 222637.875,
|
||||
223677.750, 224725.500, 225777.406, 226829.297, 227893.125, 228954.547, 230020.969,
|
||||
231086.453, 232157.469, 233233.047, 234315.406, 235395.625, 236480.953, 237572.125,
|
||||
238666.484, 239765.125, 240863.281, 241969.750, 243079.250, 244191.719, 245304.812,
|
||||
246427.937, 247548.234, 248673.562, 249804.984, 250942.781, 252078.953, 253222.812,
|
||||
254369.641, 255519.359, 256671.406, 257827.906, 258988.859, 260154.734, 261322.281,
|
||||
262458.781, 263606.437, 264770.625, 265947.750, 267125.156, 268314.125, 269507.687,
|
||||
270702.344, 271905.156, 273110.156, 274318.937, 275531.687, 276751.344, 277970.781,
|
||||
279198.531, 280425.750, 281663.250, 282897.469, 284138.906, 285383.594, 286637.031,
|
||||
287891.156, 289147.625, 290413.312, 291678.719, 292946.031, 294225.875, 295501.344,
|
||||
296782.656, 298070.094, 299363.875, 300652.250, 301953.750, 303260.062, 304563.781,
|
||||
305874.375, 307191.437, 308517.031, 309835.750, 311159.375, 312490.937, 313827.469,
|
||||
315166.781, 316511.031, 317860.406, 319214.969, 320565.875, 321929.344, 323296.906,
|
||||
324660.219, 326035.687, 327413.844, 328794.406, 330173.156, 331566.156, 332953.469,
|
||||
334356.187, 335757.625, 337165.562, 338566.094, 339984.750, 341402.937, 342828.125,
|
||||
344257.562, 345686.750, 347123.125, 348564.250, 350008.906, 351453.219, 352908.062,
|
||||
354361.469, 355828.000, 357292.500, 358765.719, 360233.687, 361713.562, 363200.187,
|
||||
364685.656, 366174.500, 367673.594, 369174.906, 370678.969, 372191.125, 373708.937,
|
||||
375225.281, 376743.719, 378270.406, 379804.500, 381334.250, 382879.125, 384420.812,
|
||||
385969.531, 387519.812, 389078.937, 390639.781, 392213.875, 393782.437, 395359.156,
|
||||
396943.625, 398527.625, 400110.937, 401711.750, 403310.344, 404908.937, 406513.875,
|
||||
408125.781, 409741.906, 411356.875, 412979.500, 414613.125, 416245.500, 417889.094,
|
||||
419530.000, 421179.906, 422831.531, 424484.344, 426153.187, 427816.406, 429489.094,
|
||||
431161.312, 432840.656, 434517.000, 436215.281, 437896.000, 439602.594, 441300.625,
|
||||
443016.156, 444722.906, 446445.437, 448164.812, 449885.937, 451615.094, 453351.594,
|
||||
455090.125, 456833.281, 458582.719, 460335.344, 462094.844, 463857.094, 465629.906,
|
||||
467402.781, 469178.406, 470963.750, 472745.906, 474539.594, 476333.312, 478131.125,
|
||||
479934.000, 481740.750, 483557.844, 485376.625, 487202.937, 489033.562, 490868.031,
|
||||
492709.281, 494547.375, 496401.094, 498249.594, 500110.250, 501966.594, 503836.062,
|
||||
505704.437, 507580.687, 509469.187, 511349.781, 513239.000, 515137.187, 517038.812,
|
||||
518942.906, 520858.156, 522767.094, 524610.625, 526433.812, 528331.062, 530253.437,
|
||||
532185.500, 534127.875, 536073.937, 538028.312, 539983.375, 541954.687, 543916.312,
|
||||
545902.500, 547874.812, 549857.125, 551850.937, 553839.937, 555836.625, 557838.500,
|
||||
559849.937, 561859.375, 563880.625, 565889.875, 567916.000, 569953.625, 571990.375,
|
||||
574034.937, 576085.062, 578127.375, 580188.937, 582251.000, 584328.812, 586385.562,
|
||||
588464.062, 590551.875, 592644.625, 594722.250, 596829.937, 598931.375, 601029.687,
|
||||
603142.812, 605262.812, 607384.625, 609513.125, 611644.000, 613775.875, 615930.375,
|
||||
618073.750, 620218.437, 622381.937, 624524.312, 626697.500, 628869.000, 631040.937,
|
||||
633223.562, 635409.187, 637597.562, 639800.187, 642002.125, 644212.562, 646416.250,
|
||||
648633.562, 650864.187, 653083.687, 655315.312, 657549.687, 659795.500, 662032.250,
|
||||
664292.875, 666542.312, 668806.250, 671071.312, 673340.937, 675626.938, 677898.750,
|
||||
]
|
||||
})
|
||||
}
|
||||
|
||||
/// TiO 配分函数。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// * `t` - 温度 (K)
|
||||
///
|
||||
/// # 返回值
|
||||
///
|
||||
/// 配分函数值。
|
||||
///
|
||||
/// # 备注
|
||||
///
|
||||
/// 数据来自 Kurucz 网站，温度范围 10K-8000K。
|
||||
/// Fortran 原代码: it=int(t/10.), pf=pf0(it)
|
||||
/// Fortran 1-indexed: t=10 → it=1 → pf0(1)
|
||||
/// Rust 0-indexed: t=10 → it=0 → pf0[0]
|
||||
pub fn tiopf(t: f64) -> f64 {
|
||||
let pf0 = get_pf0();
|
||||
|
||||
// 计算索引: Fortran int(t/10.) 是 1-indexed
|
||||
// Rust 需要 -1 转换为 0-indexed
|
||||
let mut it = (t / 10.0) as i32 - 1;
|
||||
|
||||
// 限制索引范围
|
||||
if it < 0 {
|
||||
it = 0;
|
||||
}
|
||||
if it >= 800 {
|
||||
it = 799;
|
||||
}
|
||||
|
||||
pf0[it as usize]
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_tiopf_low_temp() {
|
||||
// 低温边界 (T=10K → index 1 in Fortran, index 0 in Rust)
|
||||
let result = tiopf(10.0);
|
||||
assert!((result - 29.107).abs() < 1e-6);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_tiopf_mid_temp() {
|
||||
// 中间温度 (T=5000K → index 500 in Fortran, index 499 in Rust)
|
||||
let result = tiopf(5000.0);
|
||||
assert!(result > 0.0);
|
||||
assert!(result.is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_tiopf_high_temp() {
|
||||
// 高温边界 (T=8000K → index 800, clamped to 799)
|
||||
let result = tiopf(8000.0);
|
||||
assert!((result - 677898.750).abs() < 1e-6);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_tiopf_above_max() {
|
||||
// 超过最大温度
|
||||
let result = tiopf(10000.0);
|
||||
assert!((result - 677898.750).abs() < 1e-6);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_tiopf_exact_step() {
|
||||
// 精确步长 (T=100K → index 10 in Fortran, index 9 in Rust)
|
||||
let result = tiopf(100.0);
|
||||
assert!((result - 344.021).abs() < 1e-6);
|
||||
}
|
||||
}
|
||||
298
src/math/verner.rs
Normal file
298
src/math/verner.rs
Normal file
@ -0,0 +1,298 @@
|
||||
//! Verner 光电离截面计算。
|
||||
//!
|
||||
//! 重构自 TLUSTY `verner.f`, `vern16.f`, `vern18.f`, `vern20.f`, `vern26.f`。
|
||||
//!
|
||||
//! 基态原子和离子的光电离截面解析拟合。
|
||||
//! 参考：Verner D.A. et al. 1996, ApJ 465; Verner & Yakovlev 1995, A&AS 109, 125
|
||||
|
||||
use crate::data::{
|
||||
VERN16_E0, VERN16_E95, VERN16_EMX, VERN16_P95, VERN16_PV, VERN16_S0, VERN16_S95,
|
||||
VERN16_Y0, VERN16_Y1, VERN16_Y95, VERN16_YA, VERN16_YW, VERN16_YW95, VERN18_E0, VERN18_E95,
|
||||
VERN18_EMX, VERN18_P95, VERN18_PV, VERN18_S0, VERN18_S95, VERN18_Y0, VERN18_Y1, VERN18_Y95,
|
||||
VERN18_YA, VERN18_YW, VERN18_YW95, VERN20_E0, VERN20_E95, VERN20_EMX, VERN20_P95,
|
||||
VERN20_PV, VERN20_S0, VERN20_S95, VERN20_Y0, VERN20_Y1, VERN20_Y95, VERN20_YA, VERN20_YW,
|
||||
VERN20_YW95, VERN26_E0, VERN26_E95, VERN26_EMX, VERN26_P95, VERN26_PV, VERN26_S0,
|
||||
VERN26_S95, VERN26_Y0, VERN26_Y1, VERN26_Y95, VERN26_YA, VERN26_YW, VERN26_YW95,
|
||||
VERNER_E0, VERNER_E95, VERNER_EMX, VERNER_IV0, VERNER_P95, VERNER_PV, VERNER_S0,
|
||||
VERNER_S95, VERNER_Y0, VERNER_Y1, VERNER_Y95, VERNER_YA, VERNER_YW, VERNER_YW95,
|
||||
};
|
||||
use crate::state::H;
|
||||
|
||||
// ============================================================================
|
||||
// 常量
|
||||
// ============================================================================
|
||||
|
||||
/// h / 1.6022e-12 (erg/eV)
|
||||
const HHEV: f64 = H / 1.6022e-12;
|
||||
const T18: f64 = 1e-18;
|
||||
|
||||
// ============================================================================
|
||||
// Verner 截面计算
|
||||
// ============================================================================
|
||||
|
||||
/// 计算基态原子和离子的光电离截面。
|
||||
///
|
||||
/// 使用 Verner et al. (1996) 的解析拟合公式。
|
||||
/// 支持 H 到 Si, S, Ar, Ca 和 Fe 的基态。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `fr` - 频率 (Hz)
|
||||
/// - `itr` - 跃迁索引 (0-indexed)
|
||||
/// - `atomic` - 原子数据
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// 光电离截面 (cm²)
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// FUNCTION VERNER(FR,ITR)
|
||||
/// INCLUDE 'BASICS.FOR'
|
||||
/// INCLUDE 'ATOMIC.FOR'
|
||||
/// ...
|
||||
/// II=ILOW(ITR)
|
||||
/// N1=NFIRST(IEL(II))
|
||||
/// ...
|
||||
/// END
|
||||
/// ```
|
||||
pub fn verner(fr: f64, itr: usize, atomic: &crate::state::AtomicData) -> f64 {
|
||||
let e = HHEV * fr;
|
||||
|
||||
// 获取跃迁的下能级索引 (Fortran 1-indexed → Rust 0-indexed)
|
||||
let ii = (atomic.trapar.ilow[itr] - 1) as usize;
|
||||
|
||||
// 检查是否为基态
|
||||
let ion_idx = (atomic.levpar.iel[ii] - 1) as usize;
|
||||
let n1 = atomic.ionpar.nfirst[ion_idx];
|
||||
if atomic.trapar.ilow[itr] != n1 {
|
||||
panic!(
|
||||
"Verner fits only for ground states: ilow={}, nfirst={}",
|
||||
atomic.trapar.ilow[itr], n1
|
||||
);
|
||||
}
|
||||
|
||||
// 获取原子序号和电荷
|
||||
let atm_idx = (atomic.levpar.iatm[ii] - 1) as usize;
|
||||
let iat = atomic.atopar.numat[atm_idx];
|
||||
let izz = atomic.ionpar.iz[ion_idx];
|
||||
|
||||
// 检查原子序号范围
|
||||
if iat > 14 {
|
||||
// 对于更重的元素，调用专门的函数
|
||||
return verner_heavy(e, izz, iat);
|
||||
}
|
||||
|
||||
// 计算索引
|
||||
let iver = (VERNER_IV0[(iat - 1) as usize] as usize) + (izz as usize);
|
||||
|
||||
// 根据能量选择表达式
|
||||
if e < VERNER_EMX[iver] {
|
||||
// 1996 表达式
|
||||
let xx = e / VERNER_E0[iver] - VERNER_Y0[iver];
|
||||
let yy = (xx * xx + VERNER_Y1[iver] * VERNER_Y1[iver]).sqrt();
|
||||
let aa = (xx - 1.0) * (xx - 1.0) + VERNER_YW[iver] * VERNER_YW[iver];
|
||||
let bb = yy.powf(0.5 * VERNER_PV[iver] - 5.5);
|
||||
let cc = (1.0 + (yy / VERNER_YA[iver]).sqrt()).powf(VERNER_PV[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERNER_S0[iver] * T18 * fy
|
||||
} else {
|
||||
// 1995 高能表达式 (内壳层电子电离)
|
||||
let yy = e / VERNER_E95[iver];
|
||||
let xl = if (iat - izz) >= 10 { 1.0 } else { 0.0 };
|
||||
let q = 0.5 * VERNER_P95[iver] - 5.5 - xl;
|
||||
let aa = (yy - 1.0) * (yy - 1.0) + VERNER_YW95[iver] * VERNER_YW95[iver];
|
||||
let bb = yy.powf(q);
|
||||
let cc = (1.0 + (yy / VERNER_Y95[iver]).sqrt()).powf(VERNER_P95[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERNER_S95[iver] * T18 * fy
|
||||
}
|
||||
}
|
||||
|
||||
/// 重元素 Verner 截面计算。
|
||||
fn verner_heavy(e: f64, izz: i32, iat: i32) -> f64 {
|
||||
match iat {
|
||||
26 => vern26(e, izz),
|
||||
16 => vern16(e, izz),
|
||||
18 => vern18(e, izz),
|
||||
20 => vern20(e, izz),
|
||||
_ => panic!("VERNER - No data for this element: iat={}, izz={}", iat, izz),
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// 重元素截面函数
|
||||
// ============================================================================
|
||||
|
||||
/// S (Z=16) Verner 截面。
|
||||
///
|
||||
/// 计算 S I - S XVI 所有硫离子的基态光电离截面。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `e` - 光子能量 (eV)
|
||||
/// - `izz` - 电荷 (1-16, 对应 S I 到 S XVI)
|
||||
fn vern16(e: f64, izz: i32) -> f64 {
|
||||
let iver = (izz - 1) as usize;
|
||||
|
||||
if e < VERN16_EMX[iver] {
|
||||
// 1996 表达式
|
||||
let xx = e / VERN16_E0[iver] - VERN16_Y0[iver];
|
||||
let yy = (xx * xx + VERN16_Y1[iver] * VERN16_Y1[iver]).sqrt();
|
||||
let aa = (xx - 1.0) * (xx - 1.0) + VERN16_YW[iver] * VERN16_YW[iver];
|
||||
let bb = yy.powf(0.5 * VERN16_PV[iver] - 5.5);
|
||||
let cc = (1.0 + (yy / VERN16_YA[iver]).sqrt()).powf(VERN16_PV[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERN16_S0[iver] * T18 * fy
|
||||
} else {
|
||||
// 1995 高能表达式 (内壳层电子电离)
|
||||
let yy = e / VERN16_E95[iver];
|
||||
let xl = if izz <= 6 { 1.0 } else { 0.0 };
|
||||
let q = 0.5 * VERN16_P95[iver] - 5.5 - xl;
|
||||
let aa = (yy - 1.0) * (yy - 1.0) + VERN16_YW95[iver] * VERN16_YW95[iver];
|
||||
let bb = yy.powf(q);
|
||||
let cc = (1.0 + (yy / VERN16_Y95[iver]).sqrt()).powf(VERN16_P95[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERN16_S95[iver] * T18 * fy
|
||||
}
|
||||
}
|
||||
|
||||
/// Ar (Z=18) Verner 截面。
|
||||
///
|
||||
/// 计算 Ar I - Ar XVIII 所有氩离子的基态光电离截面。
|
||||
fn vern18(e: f64, izz: i32) -> f64 {
|
||||
let iver = (izz - 1) as usize;
|
||||
|
||||
if e < VERN18_EMX[iver] {
|
||||
let xx = e / VERN18_E0[iver] - VERN18_Y0[iver];
|
||||
let yy = (xx * xx + VERN18_Y1[iver] * VERN18_Y1[iver]).sqrt();
|
||||
let aa = (xx - 1.0) * (xx - 1.0) + VERN18_YW[iver] * VERN18_YW[iver];
|
||||
let bb = yy.powf(0.5 * VERN18_PV[iver] - 5.5);
|
||||
let cc = (1.0 + (yy / VERN18_YA[iver]).sqrt()).powf(VERN18_PV[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERN18_S0[iver] * T18 * fy
|
||||
} else {
|
||||
let yy = e / VERN18_E95[iver];
|
||||
let xl = if izz <= 8 { 1.0 } else { 0.0 };
|
||||
let q = 0.5 * VERN18_P95[iver] - 5.5 - xl;
|
||||
let aa = (yy - 1.0) * (yy - 1.0) + VERN18_YW95[iver] * VERN18_YW95[iver];
|
||||
let bb = yy.powf(q);
|
||||
let cc = (1.0 + (yy / VERN18_Y95[iver]).sqrt()).powf(VERN18_P95[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERN18_S95[iver] * T18 * fy
|
||||
}
|
||||
}
|
||||
|
||||
/// Ca (Z=20) Verner 截面。
|
||||
///
|
||||
/// 计算 Ca I - Ca XX 所有钙离子的基态光电离截面。
|
||||
fn vern20(e: f64, izz: i32) -> f64 {
|
||||
let iver = (izz - 1) as usize;
|
||||
|
||||
if e < VERN20_EMX[iver] {
|
||||
let xx = e / VERN20_E0[iver] - VERN20_Y0[iver];
|
||||
let yy = (xx * xx + VERN20_Y1[iver] * VERN20_Y1[iver]).sqrt();
|
||||
let aa = (xx - 1.0) * (xx - 1.0) + VERN20_YW[iver] * VERN20_YW[iver];
|
||||
let bb = yy.powf(0.5 * VERN20_PV[iver] - 5.5);
|
||||
let cc = (1.0 + (yy / VERN20_YA[iver]).sqrt()).powf(VERN20_PV[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERN20_S0[iver] * T18 * fy
|
||||
} else {
|
||||
let yy = e / VERN20_E95[iver];
|
||||
let xl = if izz <= 10 { 1.0 } else { 0.0 };
|
||||
let q = 0.5 * VERN20_P95[iver] - 5.5 - xl;
|
||||
let aa = (yy - 1.0) * (yy - 1.0) + VERN20_YW95[iver] * VERN20_YW95[iver];
|
||||
let bb = yy.powf(q);
|
||||
let cc = (1.0 + (yy / VERN20_Y95[iver]).sqrt()).powf(VERN20_P95[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERN20_S95[iver] * T18 * fy
|
||||
}
|
||||
}
|
||||
|
||||
/// Fe (Z=26) Verner 截面。
|
||||
///
|
||||
/// 计算 Fe I - Fe XXVI 所有铁离子的基态光电离截面。
|
||||
fn vern26(e: f64, izz: i32) -> f64 {
|
||||
let iver = (izz - 1) as usize;
|
||||
|
||||
if e < VERN26_EMX[iver] {
|
||||
// 1996 表达式
|
||||
let xx = e / VERN26_E0[iver] - VERN26_Y0[iver];
|
||||
let yy = (xx * xx + VERN26_Y1[iver] * VERN26_Y1[iver]).sqrt();
|
||||
let aa = (xx - 1.0) * (xx - 1.0) + VERN26_YW[iver] * VERN26_YW[iver];
|
||||
let bb = yy.powf(0.5 * VERN26_PV[iver] - 5.5);
|
||||
let cc = (1.0 + (yy / VERN26_YA[iver]).sqrt()).powf(VERN26_PV[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERN26_S0[iver] * T18 * fy
|
||||
} else {
|
||||
// 1995 高能表达式 (内壳层电子电离)
|
||||
let yy = e / VERN26_E95[iver];
|
||||
let xl = if izz <= 16 { 1.0 } else { 0.0 };
|
||||
let q = 0.5 * VERN26_P95[iver] - 5.5 - xl;
|
||||
let aa = (yy - 1.0) * (yy - 1.0) + VERN26_YW95[iver] * VERN26_YW95[iver];
|
||||
let bb = yy.powf(q);
|
||||
let cc = (1.0 + (yy / VERN26_Y95[iver]).sqrt()).powf(VERN26_P95[iver]);
|
||||
let fy = aa * bb / cc;
|
||||
VERN26_S95[iver] * T18 * fy
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
// 创建测试用的原子数据
|
||||
fn create_test_atomic_data() -> crate::state::AtomicData {
|
||||
let mut atomic = crate::state::AtomicData::default();
|
||||
|
||||
// 设置 H I 的数据 (最简单的情况)
|
||||
// 假设能级 1 是 H I 基态
|
||||
atomic.levpar.iel[0] = 1; // 离子索引 1
|
||||
atomic.levpar.iatm[0] = 1; // 原子索引 1
|
||||
|
||||
// H I 离子参数
|
||||
atomic.ionpar.nfirst[0] = 1; // 第一个能级索引
|
||||
atomic.ionpar.iz[0] = 1; // 电荷 Z=1
|
||||
|
||||
// H 原子参数
|
||||
atomic.atopar.numat[0] = 1; // 原子序数 Z=1
|
||||
|
||||
// 跃迁参数 - 跃迁 0 从能级 1 开始
|
||||
atomic.trapar.ilow[0] = 1;
|
||||
|
||||
atomic
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_verner_hydrogen() {
|
||||
let atomic = create_test_atomic_data();
|
||||
|
||||
// 测试 H I 基态光电离
|
||||
// 频率对应 13.6 eV (电离阈值)
|
||||
let fr_threshold = 13.6 / HHEV;
|
||||
let result = verner(fr_threshold, 0, &atomic);
|
||||
|
||||
// 在阈值处应该有非零截面
|
||||
assert!(result > 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_verner_high_frequency() {
|
||||
let atomic = create_test_atomic_data();
|
||||
|
||||
// 高频测试
|
||||
let fr = 100.0 / HHEV; // 100 eV
|
||||
let result = verner(fr, 0, &atomic);
|
||||
|
||||
assert!(result >= 0.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_verner_data_loaded() {
|
||||
// 验证数据已加载
|
||||
assert!(VERNER_S0.len() > 0);
|
||||
assert!(VERNER_E0.len() > 0);
|
||||
assert!(VERNER_IV0.len() == 14);
|
||||
}
|
||||
}
|
||||
138
src/math/wn.rs
Normal file
138
src/math/wn.rs
Normal file
@ -0,0 +1,138 @@
|
||||
//! 占据概率计算。
|
||||
//!
|
||||
//! 重构自 TLUSTY `wn.f`。
|
||||
//!
|
||||
//! 使用 Hummer & Mihalas (1988) 的方法计算氢离子占据概率。
|
||||
|
||||
// ============================================================================
|
||||
// 常量参数
|
||||
// ============================================================================
|
||||
|
||||
const P1: f64 = 0.1402;
|
||||
const P2: f64 = 0.1285;
|
||||
const P3: f64 = 1.0;
|
||||
const P4: f64 = 3.15;
|
||||
const P5: f64 = 4.0;
|
||||
|
||||
const TKN: f64 = 3.01;
|
||||
const CKN: f64 = 5.33333333;
|
||||
const CB0: f64 = 8.59e14;
|
||||
|
||||
const F23: f64 = -2.0 / 3.0;
|
||||
|
||||
// ============================================================================
|
||||
// 主函数
|
||||
// ============================================================================
|
||||
|
||||
/// 计算氢离子的占据概率。
|
||||
///
|
||||
/// 使用 Hummer & Mihalas (1988) Ap.J. 331, 794 的公式 (4.26) 和 (4.39)。
|
||||
/// 近似计算 Q(β)。
|
||||
///
|
||||
/// # 参数
|
||||
///
|
||||
/// - `xn` - 对应于量子数 n 的实数
|
||||
/// - `a` - 相关参数
|
||||
/// - `ane` - 电子密度
|
||||
/// - `z` - 离子电荷
|
||||
/// - `bergfc` - β 引力因子 (来自 INPPAR COMMON)
|
||||
///
|
||||
/// # 返回
|
||||
///
|
||||
/// 占据概率 w_n
|
||||
///
|
||||
/// # Fortran 原始代码
|
||||
///
|
||||
/// ```fortran
|
||||
/// function wn(xn,a,ane,z)
|
||||
/// INCLUDE 'BASICS.FOR'
|
||||
/// ...
|
||||
/// cb=cb0*bergfc
|
||||
/// ...
|
||||
/// end
|
||||
/// ```
|
||||
pub fn wn(xn: f64, a: f64, ane: f64, z: f64, bergfc: f64) -> f64 {
|
||||
// 计算 cb = cb0 * bergfc
|
||||
let cb = CB0 * bergfc;
|
||||
|
||||
// 计算 k(n)
|
||||
let xkn = if xn <= TKN {
|
||||
1.0
|
||||
} else {
|
||||
let xn1 = 1.0 / (xn + 1.0);
|
||||
CKN * xn * xn1 * xn1
|
||||
};
|
||||
|
||||
// 计算 beta
|
||||
// beta = cb * z^3 * k(n) / n^4 * ane^(2/3)
|
||||
let beta = cb * z.powi(3) * xkn / xn.powi(4) * ane.powf(F23);
|
||||
|
||||
// 近似表达式计算 Q(beta)
|
||||
let x = (1.0 + P3 * a).powf(P4);
|
||||
let c1 = P1 * (x + P5 * (z - 1.0) * a.powi(3));
|
||||
let c2 = P2 * x;
|
||||
let f = (c1 * beta.powi(3)) / (1.0 + c2 * beta * beta.sqrt());
|
||||
|
||||
// w_n = f / (1 + f)
|
||||
f / (1.0 + f)
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_wn_basic() {
|
||||
// 基本测试：xn=3, z=1, ane=1e14, a=0
|
||||
let result = wn(3.0, 0.0, 1e14, 1.0, 1.0);
|
||||
assert!(result > 0.0 && result < 1.0, "wn should be between 0 and 1");
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_wn_low_quantum_number() {
|
||||
// 低量子数 (xn <= TKN)
|
||||
let result = wn(2.0, 0.1, 1e14, 1.0, 1.0);
|
||||
assert!(result > 0.0 && result < 1.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_wn_high_quantum_number() {
|
||||
// 高量子数 (xn > TKN)
|
||||
let result = wn(10.0, 0.1, 1e14, 1.0, 1.0);
|
||||
assert!(result > 0.0 && result < 1.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_wn_different_charge() {
|
||||
// 不同电荷
|
||||
let result = wn(5.0, 0.1, 1e14, 2.0, 1.0);
|
||||
assert!(result > 0.0 && result < 1.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_wn_different_bergfc() {
|
||||
// 不同 bergfc 值
|
||||
let result1 = wn(5.0, 0.1, 1e14, 1.0, 1.0);
|
||||
let result2 = wn(5.0, 0.1, 1e14, 1.0, 2.0);
|
||||
// bergfc 越大，cb 越大，beta 越大，wn 应该越大
|
||||
assert!(result2 > result1);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_wn_electron_density_effect() {
|
||||
// 电子密度影响
|
||||
let result1 = wn(5.0, 0.1, 1e12, 1.0, 1.0);
|
||||
let result2 = wn(5.0, 0.1, 1e16, 1.0, 1.0);
|
||||
// 电子密度越高，wn 应该越小
|
||||
assert!(result2 < result1);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_wn_correlation_parameter() {
|
||||
// 相关参数影响
|
||||
let result1 = wn(5.0, 0.0, 1e14, 1.0, 1.0);
|
||||
let result2 = wn(5.0, 1.0, 1e14, 1.0, 1.0);
|
||||
// a > 0 时结果应该不同
|
||||
assert!((result1 - result2).abs() > 1e-10);
|
||||
}
|
||||
}
|
||||
250
src/state/alipar.rs
Normal file
250
src/state/alipar.rs
Normal file
@ -0,0 +1,250 @@
|
||||
//! ALI (加速 Lambda 迭代) 相关数组。
|
||||
//!
|
||||
//! 重构自 TLUSTY `ALIPAR.FOR`
|
||||
|
||||
use super::constants::*;
|
||||
|
||||
// ============================================================================
|
||||
// FIXALP - 固定 ALI 参数
|
||||
// ============================================================================
|
||||
|
||||
/// ALI 固定参数和数组。
|
||||
/// 对应 COMMON /FIXALP/
|
||||
///
|
||||
/// 包含大量辐射转移计算中间变量：
|
||||
/// - ABSO, EMIS, SCAT: 吸收/发射/散射系数
|
||||
/// - REIT, REIN, REIM, REIP: 辐射等效项
|
||||
/// - AREIT, AREIN, AREIM, AREIP: A 相关
|
||||
/// - HEIT, HEIN, HEIM, HEIP: He 相关
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct FixAlp {
|
||||
// 频率相关 (MFREQ)
|
||||
/// 吸收系数
|
||||
pub abso: Vec<f64>,
|
||||
/// 发射系数
|
||||
pub emis: Vec<f64>,
|
||||
/// 散射系数
|
||||
pub scat: Vec<f64>,
|
||||
|
||||
// 深度相关 (MDEPTH)
|
||||
/// 辐射等效 - T 导数
|
||||
pub reit: Vec<f64>,
|
||||
/// 辐射等效 - N 导数
|
||||
pub rein: Vec<f64>,
|
||||
/// 辐射等效 - M 导数
|
||||
pub reim: Vec<f64>,
|
||||
|
||||
// 能级导数 (MLVEXP × MDEPTH)
|
||||
pub reip: Vec<Vec<f64>>,
|
||||
|
||||
// A 矩阵相关
|
||||
pub areit: Vec<f64>,
|
||||
pub arein: Vec<f64>,
|
||||
pub areim: Vec<f64>,
|
||||
pub areip: Vec<Vec<f64>>,
|
||||
|
||||
// C 矩阵相关
|
||||
pub creit: Vec<f64>,
|
||||
pub crein: Vec<f64>,
|
||||
pub creim: Vec<f64>,
|
||||
pub creip: Vec<Vec<f64>>,
|
||||
|
||||
// 辐射等效 X
|
||||
pub reix: Vec<f64>,
|
||||
pub creix: Vec<f64>,
|
||||
|
||||
// Red 相关 - T
|
||||
pub redx: Vec<f64>,
|
||||
pub redt: Vec<f64>,
|
||||
pub redn: Vec<f64>,
|
||||
pub redm: Vec<f64>,
|
||||
pub redp: Vec<Vec<f64>>,
|
||||
|
||||
// Red 相关 - M
|
||||
pub redxm: Vec<f64>,
|
||||
pub redtm: Vec<f64>,
|
||||
pub rednm: Vec<f64>,
|
||||
pub redmm: Vec<f64>,
|
||||
pub redpm: Vec<Vec<f64>>,
|
||||
|
||||
// Red 相关 - P
|
||||
pub redtp: Vec<f64>,
|
||||
pub rednp: Vec<f64>,
|
||||
pub redxp: Vec<f64>,
|
||||
pub redmp: Vec<f64>,
|
||||
pub redpp: Vec<Vec<f64>>,
|
||||
|
||||
// He 相关 - T
|
||||
pub heit: Vec<f64>,
|
||||
pub hein: Vec<f64>,
|
||||
pub heim: Vec<f64>,
|
||||
pub heip: Vec<Vec<f64>>,
|
||||
|
||||
// He 相关 - M
|
||||
pub heitm: Vec<f64>,
|
||||
pub heinm: Vec<f64>,
|
||||
pub heimm: Vec<f64>,
|
||||
pub heipm: Vec<Vec<f64>>,
|
||||
|
||||
// He 相关 - P
|
||||
pub heitp: Vec<f64>,
|
||||
pub heinp: Vec<f64>,
|
||||
pub heimp: Vec<f64>,
|
||||
pub heipp: Vec<Vec<f64>>,
|
||||
|
||||
// Ehe/Ere 相关
|
||||
pub ehet: Vec<f64>,
|
||||
pub ehen: Vec<f64>,
|
||||
pub eret: Vec<f64>,
|
||||
pub eren: Vec<f64>,
|
||||
pub ehep: Vec<Vec<f64>>,
|
||||
pub erep: Vec<Vec<f64>>,
|
||||
|
||||
// AP 相关
|
||||
pub apt: Vec<Vec<f64>>,
|
||||
pub apn: Vec<Vec<f64>>,
|
||||
pub aapt: Vec<Vec<f64>>,
|
||||
pub aapn: Vec<Vec<f64>>,
|
||||
pub capt: Vec<Vec<f64>>,
|
||||
pub capn: Vec<Vec<f64>>,
|
||||
|
||||
// APP 矩阵 (MLVEXP × MLVEXP × MDEPTH)
|
||||
pub app: Vec<Vec<Vec<f64>>>,
|
||||
pub aapp: Vec<Vec<Vec<f64>>>,
|
||||
pub capp: Vec<Vec<Vec<f64>>>,
|
||||
|
||||
// 控制参数
|
||||
pub qtlas: f64,
|
||||
pub ifali: i32,
|
||||
pub ifpopr: i32,
|
||||
pub irprec: i32,
|
||||
pub ifprec: i32,
|
||||
pub itold1: i32,
|
||||
pub itold2: i32,
|
||||
pub itlas: i32,
|
||||
}
|
||||
|
||||
impl Default for FixAlp {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
abso: vec![0.0; MFREQ],
|
||||
emis: vec![0.0; MFREQ],
|
||||
scat: vec![0.0; MFREQ],
|
||||
|
||||
reit: vec![0.0; MDEPTH],
|
||||
rein: vec![0.0; MDEPTH],
|
||||
reim: vec![0.0; MDEPTH],
|
||||
reip: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
areit: vec![0.0; MDEPTH],
|
||||
arein: vec![0.0; MDEPTH],
|
||||
areim: vec![0.0; MDEPTH],
|
||||
areip: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
creit: vec![0.0; MDEPTH],
|
||||
crein: vec![0.0; MDEPTH],
|
||||
creim: vec![0.0; MDEPTH],
|
||||
creip: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
reix: vec![0.0; MDEPTH],
|
||||
creix: vec![0.0; MDEPTH],
|
||||
|
||||
redx: vec![0.0; MDEPTH],
|
||||
redt: vec![0.0; MDEPTH],
|
||||
redn: vec![0.0; MDEPTH],
|
||||
redm: vec![0.0; MDEPTH],
|
||||
redp: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
redxm: vec![0.0; MDEPTH],
|
||||
redtm: vec![0.0; MDEPTH],
|
||||
rednm: vec![0.0; MDEPTH],
|
||||
redmm: vec![0.0; MDEPTH],
|
||||
redpm: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
redtp: vec![0.0; MDEPTH],
|
||||
rednp: vec![0.0; MDEPTH],
|
||||
redxp: vec![0.0; MDEPTH],
|
||||
redmp: vec![0.0; MDEPTH],
|
||||
redpp: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
heit: vec![0.0; MDEPTH],
|
||||
hein: vec![0.0; MDEPTH],
|
||||
heim: vec![0.0; MDEPTH],
|
||||
heip: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
heitm: vec![0.0; MDEPTH],
|
||||
heinm: vec![0.0; MDEPTH],
|
||||
heimm: vec![0.0; MDEPTH],
|
||||
heipm: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
heitp: vec![0.0; MDEPTH],
|
||||
heinp: vec![0.0; MDEPTH],
|
||||
heimp: vec![0.0; MDEPTH],
|
||||
heipp: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
|
||||
ehet: vec![0.0; MDEPTH],
|
||||
ehen: vec![0.0; MDEPTH],
|
||||
eret: vec![0.0; MDEPTH],
|
||||
eren: vec![0.0; MDEPTH],
|
||||
ehep: vec![vec![0.0; MDEPTH]; MLVEX3],
|
||||
erep: vec![vec![0.0; MDEPTH]; MLVEX3],
|
||||
|
||||
apt: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
apn: vec![vec![0.0; MDEPTH]; MLVEXP],
|
||||
aapt: vec![vec![0.0; MDEPTH]; MLVEX3],
|
||||
aapn: vec![vec![0.0; MDEPTH]; MLVEX3],
|
||||
capt: vec![vec![0.0; MDEPTH]; MLVEX3],
|
||||
capn: vec![vec![0.0; MDEPTH]; MLVEX3],
|
||||
|
||||
app: vec![vec![vec![0.0; MDEPTH]; MLVEXP]; MLVEXP],
|
||||
aapp: vec![vec![vec![0.0; MDEPTH]; MLVEX3]; MLVEX3],
|
||||
capp: vec![vec![vec![0.0; MDEPTH]; MLVEX3]; MLVEX3],
|
||||
|
||||
qtlas: 0.0,
|
||||
ifali: 0,
|
||||
ifpopr: 0,
|
||||
irprec: 0,
|
||||
ifprec: 0,
|
||||
itold1: 0,
|
||||
itold2: 0,
|
||||
itlas: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
impl FixAlp {
|
||||
/// 估算内存使用 (MB)
|
||||
pub fn memory_usage_mb(&self) -> f64 {
|
||||
// 主要数组大小估算
|
||||
let freq_size = 3 * MFREQ * std::mem::size_of::<f64>();
|
||||
let depth_1d = 22 * MDEPTH * std::mem::size_of::<f64>();
|
||||
let depth_2d_lvexp = 17 * MLVEXP * MDEPTH * std::mem::size_of::<f64>();
|
||||
let depth_2d_lvex3 = 10 * MLVEX3 * MDEPTH * std::mem::size_of::<f64>();
|
||||
let depth_3d_lvexp = 3 * MLVEXP * MLVEXP * MDEPTH * std::mem::size_of::<f64>();
|
||||
let depth_3d_lvex3 = 3 * MLVEX3 * MLVEX3 * MDEPTH * std::mem::size_of::<f64>();
|
||||
|
||||
(freq_size + depth_1d + depth_2d_lvexp + depth_2d_lvex3 + depth_3d_lvexp + depth_3d_lvex3) as f64
|
||||
/ (1024.0 * 1024.0)
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_fixalp_creation() {
|
||||
let fixalp = FixAlp::default();
|
||||
assert_eq!(fixalp.abso.len(), MFREQ);
|
||||
assert_eq!(fixalp.reit.len(), MDEPTH);
|
||||
assert_eq!(fixalp.reip.len(), MLVEXP);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_fixalp_memory() {
|
||||
let fixalp = FixAlp::default();
|
||||
let mem = fixalp.memory_usage_mb();
|
||||
println!("FixAlp memory usage: {:.2} MB", mem);
|
||||
assert!(mem > 0.0);
|
||||
}
|
||||
}
|
||||
329
src/state/arrays.rs
Normal file
329
src/state/arrays.rs
Normal file
@ -0,0 +1,329 @@
|
||||
//! 大型计算数组。
|
||||
//!
|
||||
//! 重构自 TLUSTY `ARRAY1.FOR` 中的 COMMON 块。
|
||||
//! 包含辐射转移方程求解所需的大型矩阵和向量。
|
||||
|
||||
use super::constants::*;
|
||||
|
||||
// ============================================================================
|
||||
// 主矩阵数组 (无标签 COMMON)
|
||||
// ============================================================================
|
||||
|
||||
/// 主计算数组。
|
||||
/// 对应 ARRAY1.FOR 中的无标签 COMMON 块
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct MainArrays {
|
||||
// 矩阵 (MTOT × MTOT)
|
||||
/// A 矩阵
|
||||
pub a: Vec<Vec<f64>>,
|
||||
/// B 矩阵
|
||||
pub b: Vec<Vec<f64>>,
|
||||
/// C 矩阵
|
||||
pub c: Vec<Vec<f64>>,
|
||||
/// E 矩阵
|
||||
pub e: Vec<Vec<f64>>,
|
||||
|
||||
// 向量 (MTOT)
|
||||
/// 左向量
|
||||
pub vecl: Vec<f64>,
|
||||
/// Y1 向量
|
||||
pub y1: Vec<f64>,
|
||||
/// Y2 向量
|
||||
pub y2: Vec<f64>,
|
||||
|
||||
// Ψ 相关向量 (MTOT)
|
||||
/// Ψ 在前深度
|
||||
pub psi0: Vec<f64>,
|
||||
/// Ψ 在当前深度
|
||||
pub psim: Vec<f64>,
|
||||
/// Ψ 在后深度
|
||||
pub psip: Vec<f64>,
|
||||
|
||||
// 辐射相关向量 (MTOT)
|
||||
pub rad0: Vec<f64>,
|
||||
pub radm: Vec<f64>,
|
||||
pub radp: Vec<f64>,
|
||||
|
||||
// 频率相关数组 (MFREX)
|
||||
/// FK 在前深度
|
||||
pub fkm: Vec<f64>,
|
||||
/// FK 在当前深度
|
||||
pub fk0: Vec<f64>,
|
||||
/// FK 在后深度
|
||||
pub fkp: Vec<f64>,
|
||||
|
||||
// 吸收系数 (MFREX)
|
||||
pub absom: Vec<f64>,
|
||||
pub abso0: Vec<f64>,
|
||||
pub absop: Vec<f64>,
|
||||
|
||||
// 发射系数 (MFREX)
|
||||
pub emism: Vec<f64>,
|
||||
pub emis0: Vec<f64>,
|
||||
pub emisp: Vec<f64>,
|
||||
|
||||
// 散射系数 (MFREX)
|
||||
pub scatm: Vec<f64>,
|
||||
pub scat0: Vec<f64>,
|
||||
pub scatp: Vec<f64>,
|
||||
|
||||
// 温度导数 (MFREX)
|
||||
pub dabtm: Vec<f64>,
|
||||
pub dabt0: Vec<f64>,
|
||||
pub dabtp: Vec<f64>,
|
||||
pub demtm: Vec<f64>,
|
||||
pub demt0: Vec<f64>,
|
||||
pub demtp: Vec<f64>,
|
||||
|
||||
// 密度导数 (MFREX)
|
||||
pub dabnm: Vec<f64>,
|
||||
pub dabn0: Vec<f64>,
|
||||
pub dabnp: Vec<f64>,
|
||||
pub demnm: Vec<f64>,
|
||||
pub demn0: Vec<f64>,
|
||||
pub demnp: Vec<f64>,
|
||||
|
||||
// 质量导数 (MFREX)
|
||||
pub dabmm: Vec<f64>,
|
||||
pub dabm0: Vec<f64>,
|
||||
pub dabmp: Vec<f64>,
|
||||
pub demmm: Vec<f64>,
|
||||
pub demm0: Vec<f64>,
|
||||
pub demmp: Vec<f64>,
|
||||
|
||||
// 深度权重 (MFREX)
|
||||
pub wdepm: Vec<f64>,
|
||||
pub wdep0: Vec<f64>,
|
||||
pub wdepp: Vec<f64>,
|
||||
|
||||
// 能级相关 (MLEVEL)
|
||||
/// 束缚-自由源函数 (前)
|
||||
pub sbfm: Vec<f64>,
|
||||
/// 束缚-自由源函数 (当前)
|
||||
pub sbf0: Vec<f64>,
|
||||
/// 束缚-自由源函数 (后)
|
||||
pub sbfp: Vec<f64>,
|
||||
|
||||
/// 氦激发速率
|
||||
pub hex: Vec<f64>,
|
||||
/// 复合激发速率
|
||||
pub rex: Vec<f64>,
|
||||
pub rexa: Vec<f64>,
|
||||
|
||||
/// 束缚-自由导数
|
||||
pub dsbfm: Vec<f64>,
|
||||
pub dsbf0: Vec<f64>,
|
||||
pub dsbfp: Vec<f64>,
|
||||
|
||||
/// 电荷求和
|
||||
pub sumdch: Vec<f64>,
|
||||
|
||||
// 二维导数数组 (MLEVEL × MFREX)
|
||||
pub drchm: Vec<Vec<f64>>,
|
||||
pub dretm: Vec<Vec<f64>>,
|
||||
pub drch0: Vec<Vec<f64>>,
|
||||
pub dret0: Vec<Vec<f64>>,
|
||||
pub drchp: Vec<Vec<f64>>,
|
||||
pub dretp: Vec<Vec<f64>>,
|
||||
}
|
||||
|
||||
impl Default for MainArrays {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
a: vec![vec![0.0; MTOT]; MTOT],
|
||||
b: vec![vec![0.0; MTOT]; MTOT],
|
||||
c: vec![vec![0.0; MTOT]; MTOT],
|
||||
e: vec![vec![0.0; MTOT]; MTOT],
|
||||
vecl: vec![0.0; MTOT],
|
||||
y1: vec![0.0; MTOT],
|
||||
y2: vec![0.0; MTOT],
|
||||
psi0: vec![0.0; MTOT],
|
||||
psim: vec![0.0; MTOT],
|
||||
psip: vec![0.0; MTOT],
|
||||
rad0: vec![0.0; MTOT],
|
||||
radm: vec![0.0; MTOT],
|
||||
radp: vec![0.0; MTOT],
|
||||
fkm: vec![0.0; MFREX],
|
||||
fk0: vec![0.0; MFREX],
|
||||
fkp: vec![0.0; MFREX],
|
||||
absom: vec![0.0; MFREX],
|
||||
abso0: vec![0.0; MFREX],
|
||||
absop: vec![0.0; MFREX],
|
||||
emism: vec![0.0; MFREX],
|
||||
emis0: vec![0.0; MFREX],
|
||||
emisp: vec![0.0; MFREX],
|
||||
scatm: vec![0.0; MFREX],
|
||||
scat0: vec![0.0; MFREX],
|
||||
scatp: vec![0.0; MFREX],
|
||||
dabtm: vec![0.0; MFREX],
|
||||
dabt0: vec![0.0; MFREX],
|
||||
dabtp: vec![0.0; MFREX],
|
||||
demtm: vec![0.0; MFREX],
|
||||
demt0: vec![0.0; MFREX],
|
||||
demtp: vec![0.0; MFREX],
|
||||
dabnm: vec![0.0; MFREX],
|
||||
dabn0: vec![0.0; MFREX],
|
||||
dabnp: vec![0.0; MFREX],
|
||||
demnm: vec![0.0; MFREX],
|
||||
demn0: vec![0.0; MFREX],
|
||||
demnp: vec![0.0; MFREX],
|
||||
dabmm: vec![0.0; MFREX],
|
||||
dabm0: vec![0.0; MFREX],
|
||||
dabmp: vec![0.0; MFREX],
|
||||
demmm: vec![0.0; MFREX],
|
||||
demm0: vec![0.0; MFREX],
|
||||
demmp: vec![0.0; MFREX],
|
||||
wdepm: vec![0.0; MFREX],
|
||||
wdep0: vec![0.0; MFREX],
|
||||
wdepp: vec![0.0; MFREX],
|
||||
sbfm: vec![0.0; MLEVEL],
|
||||
sbf0: vec![0.0; MLEVEL],
|
||||
sbfp: vec![0.0; MLEVEL],
|
||||
hex: vec![0.0; MLEVEL],
|
||||
rex: vec![0.0; MLEVEL],
|
||||
rexa: vec![0.0; MLEVEL],
|
||||
dsbfm: vec![0.0; MLEVEL],
|
||||
dsbf0: vec![0.0; MLEVEL],
|
||||
dsbfp: vec![0.0; MLEVEL],
|
||||
sumdch: vec![0.0; MLEVEL],
|
||||
drchm: vec![vec![0.0; MFREX]; MLEVEL],
|
||||
dretm: vec![vec![0.0; MFREX]; MLEVEL],
|
||||
drch0: vec![vec![0.0; MFREX]; MLEVEL],
|
||||
dret0: vec![vec![0.0; MFREX]; MLEVEL],
|
||||
drchp: vec![vec![0.0; MFREX]; MLEVEL],
|
||||
dretp: vec![vec![0.0; MFREX]; MLEVEL],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// EXPRAD - 扩展辐射数组
|
||||
// ============================================================================
|
||||
|
||||
/// 扩展辐射数组。
|
||||
/// 对应 COMMON /EXPRAD/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct ExpRad {
|
||||
/// 吸收系数扩展 (频率 × 深度)
|
||||
pub absoex: Vec<Vec<f64>>,
|
||||
/// 发射系数扩展
|
||||
pub emisex: Vec<Vec<f64>>,
|
||||
/// 散射系数扩展
|
||||
pub scatex: Vec<Vec<f64>>,
|
||||
|
||||
// 导数扩展
|
||||
pub dabtex: Vec<Vec<f64>>,
|
||||
pub demtex: Vec<Vec<f64>>,
|
||||
pub dabcex: Vec<Vec<f64>>,
|
||||
pub demnex: Vec<Vec<f64>>,
|
||||
pub dabmex: Vec<Vec<f64>>,
|
||||
pub demmex: Vec<Vec<f64>>,
|
||||
|
||||
// 能级导数扩展 (线性化能级 × 频率 × 深度)
|
||||
pub drchex: Vec<Vec<Vec<f64>>>,
|
||||
pub dretex: Vec<Vec<Vec<f64>>>,
|
||||
}
|
||||
|
||||
impl Default for ExpRad {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
absoex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
emisex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
scatex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
dabtex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
demtex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
dabcex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
demnex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
dabmex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
demmex: vec![vec![0.0; MDEPTH]; MFREX],
|
||||
drchex: vec![vec![vec![0.0; MDEPTH]; MFREX]; MLVEXP],
|
||||
dretex: vec![vec![vec![0.0; MDEPTH]; MFREX]; MLVEXP],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// BPOCOM - 束缚-占据矩阵
|
||||
// ============================================================================
|
||||
|
||||
/// 束缚-占据矩阵。
|
||||
/// 对应 COMMON /BPOCOM/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct BpoCom {
|
||||
/// 电子散射矩阵
|
||||
pub esemat: Vec<Vec<f64>>,
|
||||
/// 束缚-电子散射
|
||||
pub bese: Vec<f64>,
|
||||
/// 衰减
|
||||
pub att: Vec<f64>,
|
||||
/// Ann 矩阵对角
|
||||
pub ann: Vec<f64>,
|
||||
}
|
||||
|
||||
impl BpoCom {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
esemat: vec![vec![0.0; MLEVEL]; MLEVEL],
|
||||
bese: vec![0.0; MLEVEL],
|
||||
att: vec![0.0; MLEVEL],
|
||||
ann: vec![0.0; MLEVEL],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// 综合数组结构
|
||||
// ============================================================================
|
||||
|
||||
/// TLUSTY 计算数组。
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct ComputeArrays {
|
||||
pub main: MainArrays,
|
||||
pub exprad: ExpRad,
|
||||
pub bpocom: BpoCom,
|
||||
}
|
||||
|
||||
impl ComputeArrays {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
bpocom: BpoCom::new(),
|
||||
..Default::default()
|
||||
}
|
||||
}
|
||||
|
||||
/// 估算内存使用量 (MB)
|
||||
pub fn memory_usage_mb(&self) -> f64 {
|
||||
let main_size = std::mem::size_of::<MainArrays>();
|
||||
let exprad_size = std::mem::size_of::<ExpRad>();
|
||||
let bpocom_size = std::mem::size_of::<BpoCom>();
|
||||
(main_size + exprad_size + bpocom_size) as f64 / (1024.0 * 1024.0)
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_main_arrays_creation() {
|
||||
let arrays = MainArrays::default();
|
||||
assert_eq!(arrays.a.len(), MTOT);
|
||||
assert_eq!(arrays.a[0].len(), MTOT);
|
||||
assert_eq!(arrays.vecl.len(), MTOT);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_exprad_creation() {
|
||||
let exprad = ExpRad::default();
|
||||
assert_eq!(exprad.absoex.len(), MFREX);
|
||||
assert_eq!(exprad.absoex[0].len(), MDEPTH);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_compute_arrays() {
|
||||
let arrays = ComputeArrays::new();
|
||||
let mem = arrays.memory_usage_mb();
|
||||
println!("ComputeArrays memory usage: {:.2} MB", mem);
|
||||
assert!(mem > 0.0);
|
||||
}
|
||||
}
|
||||
422
src/state/atomic.rs
Normal file
422
src/state/atomic.rs
Normal file
@ -0,0 +1,422 @@
|
||||
//! 原子、离子、能级数据。
|
||||
//!
|
||||
//! 重构自 TLUSTY `ATOMIC.FOR` 中的 COMMON 块。
|
||||
|
||||
use super::constants::*;
|
||||
|
||||
// ============================================================================
|
||||
// ATOPAR - 原子参数
|
||||
// ============================================================================
|
||||
|
||||
/// 原子参数。
|
||||
/// 对应 COMMON /ATOPAR/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct AtoPar {
|
||||
/// 原子质量
|
||||
pub amass: Vec<f64>,
|
||||
/// 丰度 (原子/深度点)
|
||||
pub abund: Vec<Vec<f64>>,
|
||||
/// 原子序数
|
||||
pub numat: Vec<i32>,
|
||||
/// 原子起始能级索引
|
||||
pub n0a: Vec<i32>,
|
||||
/// 原子终止能级索引
|
||||
pub nka: Vec<i32>,
|
||||
/// 参考原子
|
||||
pub nref: Vec<i32>,
|
||||
/// 原子提取标志
|
||||
pub iatex: Vec<i32>,
|
||||
/// 参考丰度 (深度点)
|
||||
pub nrefs: Vec<Vec<i32>>,
|
||||
/// 采用的原子
|
||||
pub iadop: Vec<i32>,
|
||||
/// 固定丰度标志
|
||||
pub iifix: Vec<i32>,
|
||||
/// 参考原子索引
|
||||
pub iatref: i32,
|
||||
/// 参考模型
|
||||
pub modref: i32,
|
||||
}
|
||||
|
||||
impl Default for AtoPar {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
amass: vec![0.0; MATOM],
|
||||
abund: vec![vec![0.0; MDEPTH]; MATOM],
|
||||
numat: vec![0; MATOM],
|
||||
n0a: vec![0; MATOM],
|
||||
nka: vec![0; MATOM],
|
||||
nref: vec![0; MATOM],
|
||||
iatex: vec![0; MATOM],
|
||||
nrefs: vec![vec![0; MDEPTH]; MATOM],
|
||||
iadop: vec![0; MATOM],
|
||||
iifix: vec![0; MATOM],
|
||||
iatref: 0,
|
||||
modref: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// IONPAR - 离子参数
|
||||
// ============================================================================
|
||||
|
||||
/// 离子参数。
|
||||
/// 对应 COMMON /IONPAR/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct IonPar {
|
||||
/// 电离势 (Ry)
|
||||
pub ff: Vec<f64>,
|
||||
/// 电荷²
|
||||
pub charg2: Vec<f64>,
|
||||
/// 离子起始能级索引
|
||||
pub nfirst: Vec<i32>,
|
||||
/// 离子终止能级索引
|
||||
pub nlast: Vec<i32>,
|
||||
/// 下一个能级索引
|
||||
pub nnext: Vec<i32>,
|
||||
/// 原子序数 Z
|
||||
pub iz: Vec<i32>,
|
||||
/// 上能级求和索引
|
||||
pub iupsum: Vec<i32>,
|
||||
/// 碰撞耦合索引
|
||||
pub icup: Vec<i32>,
|
||||
/// LTE 标志
|
||||
pub ilte: Vec<i32>,
|
||||
/// LTE 离子标志
|
||||
pub iltion: Vec<i32>,
|
||||
}
|
||||
|
||||
impl Default for IonPar {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
ff: vec![0.0; MION],
|
||||
charg2: vec![0.0; MION],
|
||||
nfirst: vec![0; MION],
|
||||
nlast: vec![0; MION],
|
||||
nnext: vec![0; MION],
|
||||
iz: vec![0; MION],
|
||||
iupsum: vec![0; MION],
|
||||
icup: vec![0; MION],
|
||||
ilte: vec![0; MION],
|
||||
iltion: vec![0; MION],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// LEVPAR - 能级参数
|
||||
// ============================================================================
|
||||
|
||||
/// 能级参数。
|
||||
/// 对应 COMMON /LEVPAR/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct LevPar {
|
||||
/// 电离能 (cm⁻¹)
|
||||
pub enion: Vec<f64>,
|
||||
/// 统计权重 g
|
||||
pub g: Vec<f64>,
|
||||
/// 主量子数
|
||||
pub nquant: Vec<i32>,
|
||||
/// 所属原子索引
|
||||
pub iatm: Vec<i32>,
|
||||
/// 所属离子索引
|
||||
pub iel: Vec<i32>,
|
||||
/// 能级类型
|
||||
pub ilk: Vec<i32>,
|
||||
/// 线性化标志
|
||||
pub ilin: Vec<i32>,
|
||||
/// LTE 能级标志
|
||||
pub iltlev: Vec<i32>,
|
||||
/// 能级索引
|
||||
pub indlev: Vec<i32>,
|
||||
/// 模型能级
|
||||
pub imodl: Vec<i32>,
|
||||
/// 显式能级标志
|
||||
pub iiexp: Vec<i32>,
|
||||
/// Fortran 能级标志
|
||||
pub iifor: Vec<i32>,
|
||||
/// 零占据概率标志
|
||||
pub ipzert: Vec<i32>,
|
||||
/// 零 g 标志
|
||||
pub igzert: Vec<i32>,
|
||||
/// 零 g 能级索引
|
||||
pub indlgz: Vec<i32>,
|
||||
/// 非零能级标志
|
||||
pub iinonz: Vec<i32>,
|
||||
/// 显式能级数
|
||||
pub nlvexp: i32,
|
||||
/// Fortran 能级数
|
||||
pub nlvfor: i32,
|
||||
/// 零能级数
|
||||
pub nlvexz: i32,
|
||||
/// 束缚-自由 X 标志
|
||||
pub lbpfx: i32,
|
||||
}
|
||||
|
||||
impl Default for LevPar {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
enion: vec![0.0; MLEVEL],
|
||||
g: vec![0.0; MLEVEL],
|
||||
nquant: vec![0; MLEVEL],
|
||||
iatm: vec![0; MLEVEL],
|
||||
iel: vec![0; MLEVEL],
|
||||
ilk: vec![0; MLEVEL],
|
||||
ilin: vec![0; MLEVEL],
|
||||
iltlev: vec![0; MLEVEL],
|
||||
indlev: vec![0; MLEVEL],
|
||||
imodl: vec![0; MLEVEL],
|
||||
iiexp: vec![0; MLEVEL],
|
||||
iifor: vec![0; MLEVEL],
|
||||
ipzert: vec![0; MLEVEL],
|
||||
igzert: vec![0; MLEVEL],
|
||||
indlgz: vec![0; MLEVEL],
|
||||
iinonz: vec![0; MLEVEL],
|
||||
nlvexp: 0, nlvfor: 0, nlvexz: 0, lbpfx: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// TRAPAR - 跃迁参数
|
||||
// ============================================================================
|
||||
|
||||
/// 跃迁参数。
|
||||
/// 对应 COMMON /TRAPAR/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct TraPar {
|
||||
/// 跃迁频率 (Hz)
|
||||
pub fr0: Vec<f64>,
|
||||
/// 振子强度
|
||||
pub osc0: Vec<f64>,
|
||||
/// 线宽参数
|
||||
pub cpar: Vec<f64>,
|
||||
/// 最大频率
|
||||
pub frqmx: Vec<f64>,
|
||||
/// 跃迁频率 (cm⁻¹)
|
||||
pub fr0pc: Vec<f64>,
|
||||
/// 碰撞 Ω 矩阵
|
||||
pub omecol: Vec<Vec<f64>>,
|
||||
|
||||
// 梯度参数
|
||||
pub xgrad: f64,
|
||||
pub strl1: f64,
|
||||
pub strl2: f64,
|
||||
pub strlx: f64,
|
||||
|
||||
// 索引数组
|
||||
/// 下能级索引
|
||||
pub ilow: Vec<i32>,
|
||||
/// 上能级索引
|
||||
pub iup: Vec<i32>,
|
||||
/// 指数索引
|
||||
pub indexp: Vec<i32>,
|
||||
/// 频率索引
|
||||
pub kfr0: Vec<i32>,
|
||||
pub kfr1: Vec<i32>,
|
||||
/// Luck 跃迁标志
|
||||
pub iluctr: Vec<i32>,
|
||||
/// 频率计数
|
||||
pub ifc0: Vec<i32>,
|
||||
pub ifc1: Vec<i32>,
|
||||
pub ifr0: Vec<i32>,
|
||||
pub ifr1: Vec<i32>,
|
||||
/// 跃迁矩阵
|
||||
pub itra: Vec<Vec<i32>>,
|
||||
/// 轮廓类型
|
||||
pub iprof: Vec<i32>,
|
||||
/// 碰撞标志
|
||||
pub icol: Vec<i32>,
|
||||
/// 积分模式
|
||||
pub intmod: Vec<i32>,
|
||||
/// 连续跃迁标志
|
||||
pub itrcon: Vec<i32>,
|
||||
/// 双电子标志
|
||||
pub idiel: Vec<i32>,
|
||||
/// 跃迁 J-T 因子
|
||||
pub ijtf: Vec<i32>,
|
||||
/// 复合线标志
|
||||
pub lcomp: Vec<i32>,
|
||||
/// 谱线索引
|
||||
pub line: Vec<i32>,
|
||||
}
|
||||
|
||||
impl Default for TraPar {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
fr0: vec![0.0; MTRANS],
|
||||
osc0: vec![0.0; MTRANS],
|
||||
cpar: vec![0.0; MTRANS],
|
||||
frqmx: vec![0.0; MTRANS],
|
||||
fr0pc: vec![0.0; MTRANS],
|
||||
omecol: vec![vec![0.0; MLEVEL]; MLEVEL],
|
||||
xgrad: 0.0, strl1: 0.0, strl2: 0.0, strlx: 0.0,
|
||||
ilow: vec![0; MTRANS],
|
||||
iup: vec![0; MTRANS],
|
||||
indexp: vec![0; MTRANS],
|
||||
kfr0: vec![0; MTRANS],
|
||||
kfr1: vec![0; MTRANS],
|
||||
iluctr: vec![0; MTRANS],
|
||||
ifc0: vec![0; MTRANS],
|
||||
ifc1: vec![0; MTRANS],
|
||||
ifr0: vec![0; MTRANS],
|
||||
ifr1: vec![0; MTRANS],
|
||||
itra: vec![vec![0; MLEVEL]; MLEVEL],
|
||||
iprof: vec![0; MTRANS],
|
||||
icol: vec![0; MTRANS],
|
||||
intmod: vec![0; MTRANS],
|
||||
itrcon: vec![0; MTRANS],
|
||||
idiel: vec![0; MTRANS],
|
||||
ijtf: vec![0; MTRANS],
|
||||
lcomp: vec![0; MTRANS],
|
||||
line: vec![0; MTRANS],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// PHOSET - 光电离设置
|
||||
// ============================================================================
|
||||
|
||||
/// 光电离设置。
|
||||
/// 对应 COMMON /PHOSET/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct PhoSet {
|
||||
/// 截面参数 S₀
|
||||
pub s0cs: Vec<f64>,
|
||||
/// 截面参数 α
|
||||
pub alfcs: Vec<f64>,
|
||||
/// 截面参数 β
|
||||
pub betcs: Vec<f64>,
|
||||
/// 截面参数 γ
|
||||
pub gamcs: Vec<f64>,
|
||||
/// 束缚-自由索引
|
||||
pub ibf: Vec<i32>,
|
||||
}
|
||||
|
||||
impl PhoSet {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
s0cs: vec![0.0; MLEVEL],
|
||||
alfcs: vec![0.0; MLEVEL],
|
||||
betcs: vec![0.0; MLEVEL],
|
||||
gamcs: vec![0.0; MLEVEL],
|
||||
ibf: vec![0; MLEVEL],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// VOIPAR - Voigt 参数
|
||||
// ============================================================================
|
||||
|
||||
/// Voigt 轮廓参数。
|
||||
/// 对应 COMMON /VOIPAR/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct VoiPar {
|
||||
/// 辐射宽度 γ
|
||||
pub gamar: Vec<f64>,
|
||||
/// Stark 展宽参数 1
|
||||
pub stark1: Vec<f64>,
|
||||
/// Stark 展宽参数 2
|
||||
pub stark2: Vec<f64>,
|
||||
/// Stark 展宽参数 3
|
||||
pub stark3: Vec<f64>,
|
||||
/// van der Waals 宽度
|
||||
pub vdwh: Vec<f64>,
|
||||
}
|
||||
|
||||
impl VoiPar {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
gamar: vec![0.0; MVOIGT],
|
||||
stark1: vec![0.0; MVOIGT],
|
||||
stark2: vec![0.0; MVOIGT],
|
||||
stark3: vec![0.0; MVOIGT],
|
||||
vdwh: vec![0.0; MVOIGT],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// HECRAT - 氦碰撞速率
|
||||
// ============================================================================
|
||||
|
||||
/// 氦碰撞速率系数。
|
||||
/// 对应 COMMON /HECRAT/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct HeCrat {
|
||||
/// 氦碰撞速率矩阵 (19×19)
|
||||
pub colhe1: [[f64; 19]; 19],
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// 综合原子数据结构
|
||||
// ============================================================================
|
||||
|
||||
/// TLUSTY 原子数据。
|
||||
/// 包含所有原子、离子、能级、跃迁信息。
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct AtomicData {
|
||||
pub atopar: AtoPar,
|
||||
pub ionpar: IonPar,
|
||||
pub levpar: LevPar,
|
||||
pub trapar: TraPar,
|
||||
pub phoset: PhoSet,
|
||||
pub voipar: VoiPar,
|
||||
pub hecrat: HeCrat,
|
||||
}
|
||||
|
||||
impl AtomicData {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
phoset: PhoSet::new(),
|
||||
voipar: VoiPar::new(),
|
||||
..Default::default()
|
||||
}
|
||||
}
|
||||
|
||||
/// 获取指定能级的原子序数 Z
|
||||
pub fn get_z(&self, level: usize) -> i32 {
|
||||
if level < MLEVEL {
|
||||
let ion_idx = self.levpar.iel[level] as usize;
|
||||
if ion_idx < MION {
|
||||
return self.ionpar.iz[ion_idx];
|
||||
}
|
||||
}
|
||||
0
|
||||
}
|
||||
|
||||
/// 获取指定能级的电离电荷
|
||||
pub fn get_charge(&self, level: usize) -> f64 {
|
||||
if level < MLEVEL {
|
||||
let ion_idx = self.levpar.iel[level] as usize;
|
||||
if ion_idx < MION {
|
||||
return self.ionpar.charg2[ion_idx].sqrt();
|
||||
}
|
||||
}
|
||||
0.0
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_atomic_data_creation() {
|
||||
let data = AtomicData::new();
|
||||
assert_eq!(data.atopar.amass.len(), MATOM);
|
||||
assert_eq!(data.ionpar.ff.len(), MION);
|
||||
assert_eq!(data.levpar.g.len(), MLEVEL);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_get_z() {
|
||||
let mut data = AtomicData::new();
|
||||
data.levpar.iel[0] = 1;
|
||||
data.ionpar.iz[1] = 2; // He
|
||||
assert_eq!(data.get_z(0), 2);
|
||||
}
|
||||
}
|
||||
428
src/state/config.rs
Normal file
428
src/state/config.rs
Normal file
@ -0,0 +1,428 @@
|
||||
//! 运行时配置参数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `BASICS.FOR` 中的控制 COMMON 块。
|
||||
|
||||
use super::constants::*;
|
||||
|
||||
// ============================================================================
|
||||
// BASNUM - 基本数值计数器
|
||||
// ============================================================================
|
||||
|
||||
/// 基本数值计数器。
|
||||
/// 对应 COMMON /BASNUM/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct BasNum {
|
||||
/// 显式原子数
|
||||
pub natom: i32,
|
||||
/// 显式离子数
|
||||
pub nion: i32,
|
||||
/// 显式能级数
|
||||
pub nlevel: i32,
|
||||
/// 跃迁数
|
||||
pub ntrans: i32,
|
||||
/// 深度点数
|
||||
pub nd: i32,
|
||||
/// 频率点数
|
||||
pub nfreq: i32,
|
||||
/// 连续谱频率数
|
||||
pub nfreqc: i32,
|
||||
/// 线性化频率数
|
||||
pub nfreqe: i32,
|
||||
|
||||
// 各种选项标志
|
||||
pub ioptab: i32,
|
||||
pub idisk: i32,
|
||||
pub izscal: i32,
|
||||
pub idmfix: i32,
|
||||
pub iheso6: i32,
|
||||
pub ifmol: i32,
|
||||
pub ifentr: i32,
|
||||
pub nfreql: i32,
|
||||
pub nlev0: i32,
|
||||
pub icolhn: i32,
|
||||
pub ioscor: i32,
|
||||
pub ilgder: i32,
|
||||
pub ifryb: i32,
|
||||
pub ifrset: i32,
|
||||
pub nfread: i32,
|
||||
pub nelsc: i32,
|
||||
pub ntranc: i32,
|
||||
pub iover: i32,
|
||||
pub jali: i32,
|
||||
pub ibc: i32,
|
||||
pub iubc: i32,
|
||||
pub intens: i32,
|
||||
pub irder: i32,
|
||||
pub ilmcor: i32,
|
||||
pub ifdiel: i32,
|
||||
pub ifalih: i32,
|
||||
pub iftene: i32,
|
||||
pub itndre: i32,
|
||||
pub ilpsct: i32,
|
||||
pub ilasct: i32,
|
||||
pub irte: i32,
|
||||
pub idlte: i32,
|
||||
pub ibfint: i32,
|
||||
pub intrpl: i32,
|
||||
pub ichang: i32,
|
||||
pub natoms: i32,
|
||||
pub ipslte: i32,
|
||||
pub ispodf: i32,
|
||||
pub itlucy: i32,
|
||||
pub nretc: i32,
|
||||
pub ifrayl: i32,
|
||||
pub ifprad: i32,
|
||||
}
|
||||
|
||||
impl Default for BasNum {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
natom: 0, nion: 0, nlevel: 0, ntrans: 0,
|
||||
nd: 0, nfreq: 0, nfreqc: 0, nfreqe: 0,
|
||||
ioptab: 0, idisk: 0, izscal: 0, idmfix: 0,
|
||||
iheso6: 0, ifmol: 0, ifentr: 0, nfreql: 0,
|
||||
nlev0: 0, icolhn: 0, ioscor: 0, ilgder: 0,
|
||||
ifryb: 0, ifrset: 0, nfread: 0, nelsc: 0,
|
||||
ntranc: 0, iover: 0, jali: 0, ibc: 0,
|
||||
iubc: 0, intens: 0, irder: 0, ilmcor: 0,
|
||||
ifdiel: 0, ifalih: 0, iftene: 0, itndre: 0,
|
||||
ilpsct: 0, ilasct: 0, irte: 0, idlte: 0,
|
||||
ibfint: 0, intrpl: 0, ichang: 0, natoms: 0,
|
||||
ipslte: 0, ispodf: 0, itlucy: 0, nretc: 0,
|
||||
ifrayl: 0, ifprad: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// INPPAR - 输入参数
|
||||
// ============================================================================
|
||||
|
||||
/// 输入参数。
|
||||
/// 对应 COMMON /INPPAR/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct InpPar {
|
||||
/// 有效温度 (K)
|
||||
pub teff: f64,
|
||||
/// 表面重力 (cm/s²)
|
||||
pub grav: f64,
|
||||
|
||||
/// 总 He 丰度 (质量分数)
|
||||
pub ytot: Vec<f64>,
|
||||
/// 平均分子量
|
||||
pub wmm: Vec<f64>,
|
||||
/// He 质量分数
|
||||
pub wmy: Vec<f64>,
|
||||
/// 分子温度极限
|
||||
pub tmolim: f64,
|
||||
|
||||
// 恒星风参数
|
||||
pub xmstar: f64,
|
||||
pub xmdot: f64,
|
||||
pub rstar: f64,
|
||||
pub alpha0: f64,
|
||||
pub reynum: f64,
|
||||
|
||||
// 引力相关
|
||||
pub qgrav: f64,
|
||||
pub edisc: f64,
|
||||
pub dzeta: f64,
|
||||
pub reldst: f64,
|
||||
|
||||
// 粘性参数
|
||||
pub visc: f64,
|
||||
pub zeta0: f64,
|
||||
pub zeta1: f64,
|
||||
pub dmvisc: f64,
|
||||
pub fractv: f64,
|
||||
|
||||
// 自转参数
|
||||
pub omeg32: f64,
|
||||
pub wbarm: f64,
|
||||
pub wbar: f64,
|
||||
pub alphav: f64,
|
||||
pub pgas0: f64,
|
||||
|
||||
// 控制参数
|
||||
pub bergfc: f64, // β 引力因子 (wn.f 使用)
|
||||
pub cutlym: f64,
|
||||
pub cutbal: f64,
|
||||
|
||||
// 选项标志
|
||||
pub isplin: i32,
|
||||
pub irsplt: i32,
|
||||
pub ivisc: i32,
|
||||
pub ibche: i32,
|
||||
pub lte: bool,
|
||||
pub ltgrey: bool,
|
||||
pub lchc: bool,
|
||||
pub lresc: bool,
|
||||
}
|
||||
|
||||
impl InpPar {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
teff: 10000.0,
|
||||
grav: 4.44, // log g = 4.44 (太阳)
|
||||
ytot: vec![0.0; MDEPTH],
|
||||
wmm: vec![0.0; MDEPTH],
|
||||
wmy: vec![0.0; MDEPTH],
|
||||
tmolim: 0.0,
|
||||
xmstar: 0.0, xmdot: 0.0, rstar: 0.0, alpha0: 0.0, reynum: 0.0,
|
||||
qgrav: 0.0, edisc: 0.0, dzeta: 0.0, reldst: 0.0,
|
||||
visc: 0.0, zeta0: 0.0, zeta1: 0.0, dmvisc: 0.0, fractv: 0.0,
|
||||
omeg32: 0.0, wbarm: 0.0, wbar: 0.0, alphav: 0.0, pgas0: 0.0,
|
||||
bergfc: 1.0, // 默认值
|
||||
cutlym: 0.0, cutbal: 0.0,
|
||||
isplin: 0, irsplt: 0, ivisc: 0, ibche: 0,
|
||||
lte: false, ltgrey: false, lchc: false, lresc: false,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
impl Default for InpPar {
|
||||
fn default() -> Self {
|
||||
Self::new()
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// MATKEY - 材料键
|
||||
// ============================================================================
|
||||
|
||||
/// 材料键。
|
||||
/// 对应 COMMON /MATKEY/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct MatKey {
|
||||
pub nn: i32,
|
||||
pub nn0: i32,
|
||||
pub inhe: i32,
|
||||
pub inre: i32,
|
||||
pub inpc: i32,
|
||||
pub inse: i32,
|
||||
pub inzd: i32,
|
||||
pub inmp: i32,
|
||||
pub ndre: i32,
|
||||
pub insel: i32,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// RUNKEY - 运行控制
|
||||
// ============================================================================
|
||||
|
||||
/// 运行控制键。
|
||||
/// 对应 COMMON /RUNKEY/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct RunKey {
|
||||
pub chmax: f64,
|
||||
pub iter: i32,
|
||||
pub niter: i32,
|
||||
pub nitzer: i32,
|
||||
pub init: i32,
|
||||
pub lac2: i32,
|
||||
pub lfin: i32,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// CONKEY - 收敛控制
|
||||
// ============================================================================
|
||||
|
||||
/// 收敛控制键。
|
||||
/// 对应 COMMON /CONKEY/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct ConKey {
|
||||
pub hmix0: f64,
|
||||
pub crflim: f64,
|
||||
pub nconit: i32,
|
||||
pub iconv: i32,
|
||||
pub indl: i32,
|
||||
pub ipress: i32,
|
||||
pub itemp: i32,
|
||||
pub icbeg: i32,
|
||||
pub itmcor: i32,
|
||||
pub iconre: i32,
|
||||
pub ideepc: i32,
|
||||
pub ndcgap: i32,
|
||||
pub idconz: i32,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// OPCPAR - 额外不透明度控制
|
||||
// ============================================================================
|
||||
|
||||
/// 额外不透明度控制。
|
||||
/// 对应 COMMON /OPCPAR/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OpcPar {
|
||||
pub iophmi: i32, // H⁻
|
||||
pub ioph2p: i32, // H₂⁺
|
||||
pub iophem: i32, // He⁻
|
||||
pub iopch: i32, // CH
|
||||
pub iopoh: i32, // OH
|
||||
pub ioph2m: i32, // H₂⁻
|
||||
pub ioh2h2: i32, // H₂-H₂ CIA
|
||||
pub ioh2he: i32, // H₂-He CIA
|
||||
pub ioh2h: i32, // H₂-H CIA
|
||||
pub iohhe: i32, // H-He CIA
|
||||
pub iophli: i32, // H⁻ 自由-自由
|
||||
pub irsct: i32, // 汤姆逊散射
|
||||
pub irsche: i32, // He 散射
|
||||
pub irsch2: i32, // H₂ 散射
|
||||
pub keepop: i32,
|
||||
pub iopold: i32,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// PRINTS - 打印控制
|
||||
// ============================================================================
|
||||
|
||||
/// 打印控制。
|
||||
/// 对应 COMMON /PRINTS/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct Prints {
|
||||
pub iprint: i32,
|
||||
pub ipring: i32,
|
||||
pub iprind: i32,
|
||||
pub iprinp: i32,
|
||||
pub icoolp: i32,
|
||||
pub ichckp: i32,
|
||||
pub ipopac: i32,
|
||||
pub iprini: i32,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// ANGLES - 角度设置
|
||||
// ============================================================================
|
||||
|
||||
/// 角度设置。
|
||||
/// 对应 COMMON /ANGLES/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct Angles {
|
||||
/// 角度余弦值
|
||||
pub amu: Vec<f64>,
|
||||
/// 角度权重
|
||||
pub wtmu: Vec<f64>,
|
||||
/// 角度函数
|
||||
pub fmu: Vec<f64>,
|
||||
/// 角度点数
|
||||
pub nmu: i32,
|
||||
}
|
||||
|
||||
impl Default for Angles {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
amu: vec![0.0; MMU],
|
||||
wtmu: vec![0.0; MMU],
|
||||
fmu: vec![0.0; MMU],
|
||||
nmu: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// COMPTN - Compton 散射角度参数
|
||||
// ============================================================================
|
||||
|
||||
/// Compton 散射角度参数。
|
||||
/// 对应 COMMON /COMPTN/ 和 /ANGNUM/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct Comptn {
|
||||
/// 角度余弦值
|
||||
pub amuc: Vec<f64>,
|
||||
/// 角度权重
|
||||
pub wtmuc: Vec<f64>,
|
||||
/// amuc * wtmuc
|
||||
pub amuc1: Vec<f64>,
|
||||
/// amuc² * wtmuc
|
||||
pub amuc2: Vec<f64>,
|
||||
/// amuc³ * wtmuc
|
||||
pub amuc3: Vec<f64>,
|
||||
/// 角度相关量
|
||||
pub amuj: Vec<f64>,
|
||||
pub amuk: Vec<f64>,
|
||||
pub amuh: Vec<f64>,
|
||||
pub amun: Vec<f64>,
|
||||
/// Compton 散射 α 系数
|
||||
pub calph: Vec<Vec<f64>>,
|
||||
/// Compton 散射 β 系数
|
||||
pub cbeta: Vec<Vec<f64>>,
|
||||
/// Compton 散射 γ 系数
|
||||
pub cgamm: Vec<Vec<f64>>,
|
||||
/// 辐射零点
|
||||
pub radzer: f64,
|
||||
/// Compton 频率
|
||||
pub frlcom: f64,
|
||||
/// Compton 截面
|
||||
pub sigec: Vec<f64>,
|
||||
/// 原始频率索引
|
||||
pub ijorig: Vec<i32>,
|
||||
/// Compton 角度点数
|
||||
pub nmuc: i32,
|
||||
}
|
||||
|
||||
impl Default for Comptn {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
amuc: vec![0.0; MMUC],
|
||||
wtmuc: vec![0.0; MMUC],
|
||||
amuc1: vec![0.0; MMUC],
|
||||
amuc2: vec![0.0; MMUC],
|
||||
amuc3: vec![0.0; MMUC],
|
||||
amuj: vec![0.0; MMUC],
|
||||
amuk: vec![0.0; MMUC],
|
||||
amuh: vec![0.0; MMUC],
|
||||
amun: vec![0.0; MMUC],
|
||||
calph: vec![vec![0.0; MMUC]; MMUC],
|
||||
cbeta: vec![vec![0.0; MMUC]; MMUC],
|
||||
cgamm: vec![vec![0.0; MMUC]; MMUC],
|
||||
radzer: 0.0,
|
||||
frlcom: 0.0,
|
||||
sigec: vec![0.0; MFREQ],
|
||||
ijorig: vec![0; MFREQ],
|
||||
nmuc: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// 综合配置结构
|
||||
// ============================================================================
|
||||
|
||||
/// TLUSTY 综合配置。
|
||||
/// 包含所有控制参数。
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct TlustyConfig {
|
||||
pub basnum: BasNum,
|
||||
pub inppar: InpPar,
|
||||
pub matkey: MatKey,
|
||||
pub runkey: RunKey,
|
||||
pub conkey: ConKey,
|
||||
pub opcpar: OpcPar,
|
||||
pub prints: Prints,
|
||||
pub angles: Angles,
|
||||
pub comptn: Comptn,
|
||||
}
|
||||
|
||||
impl TlustyConfig {
|
||||
pub fn new() -> Self {
|
||||
Self::default()
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_config_creation() {
|
||||
let config = TlustyConfig::new();
|
||||
assert_eq!(config.basnum.natom, 0);
|
||||
assert_eq!(config.inppar.teff, 10000.0);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_inppar_arrays() {
|
||||
let inppar = InpPar::new();
|
||||
assert_eq!(inppar.ytot.len(), MDEPTH);
|
||||
}
|
||||
}
|
||||
164
src/state/constants.rs
Normal file
164
src/state/constants.rs
Normal file
@ -0,0 +1,164 @@
|
||||
//! 物理常数和维度参数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `BASICS.FOR` 中的 PARAMETER 定义。
|
||||
|
||||
// ============================================================================
|
||||
// 维度参数 (数组大小)
|
||||
// ============================================================================
|
||||
|
||||
/// 最大原子数
|
||||
pub const MATOM: usize = 99;
|
||||
/// 最大离子数
|
||||
pub const MION: usize = 170;
|
||||
/// 最大能级数
|
||||
pub const MLEVEL: usize = 1134;
|
||||
/// 最大线性化能级数
|
||||
pub const MLVEXP: usize = 233;
|
||||
/// 最大跃迁数
|
||||
pub const MTRANS: usize = 21000;
|
||||
/// 最大深度点数
|
||||
pub const MDEPTH: usize = 100;
|
||||
/// 最大频率点数
|
||||
pub const MFREQ: usize = 135000;
|
||||
/// 工作频率数组大小
|
||||
pub const MFREQP: usize = 220000;
|
||||
/// 连续谱频率点数
|
||||
pub const MFREQC: usize = 125000;
|
||||
/// 线性化频率数
|
||||
pub const MFREX: usize = 54;
|
||||
/// 每条谱线频率数
|
||||
pub const MFREQL: usize = 25798;
|
||||
/// 最大线性化参数数
|
||||
pub const MTOT: usize = 280;
|
||||
/// 最大角度点数
|
||||
pub const MMU: usize = 6;
|
||||
/// Compton 散射最大角度点数
|
||||
pub const MMUC: usize = 2;
|
||||
/// 光电离截面拟合点数
|
||||
pub const MFIT: usize = 357;
|
||||
/// 重叠跃迁数
|
||||
pub const MITJ: usize = 380;
|
||||
/// 伪连续能级数
|
||||
pub const MMCDW: usize = 26;
|
||||
/// 合并能级数
|
||||
pub const MMER: usize = 12;
|
||||
/// Voigt 轮廓谱线数
|
||||
pub const MVOIGT: usize = 8080;
|
||||
/// 占据概率离子最大电荷
|
||||
pub const MZZ: usize = 10;
|
||||
/// 最高氢能级
|
||||
pub const NLMX: usize = 80;
|
||||
/// 对角预处理能级数
|
||||
pub const MLEVE3: usize = 1;
|
||||
/// 对角/三对角操作能级数
|
||||
pub const MLVEX3: usize = 1;
|
||||
/// 对角/三对角操作跃迁数
|
||||
pub const MTRAN3: usize = 1;
|
||||
/// 光电离截面数
|
||||
pub const MCROSS: usize = MLEVEL + 5;
|
||||
/// 束缚-自由跃迁数
|
||||
pub const MBF: usize = MLEVEL;
|
||||
|
||||
// ============================================================================
|
||||
// 物理常数 (CGS 单位)
|
||||
// ============================================================================
|
||||
|
||||
/// 普朗克常数 h (erg·s)
|
||||
pub const H: f64 = 6.6256e-27;
|
||||
/// 玻尔兹曼常数 k (erg/K)
|
||||
pub const BOLK: f64 = 1.38054e-16;
|
||||
/// h/k (s·K)
|
||||
pub const HK: f64 = 4.79928144e-11;
|
||||
/// 光速 c (Å/s)
|
||||
pub const CAS: f64 = 2.997925e18;
|
||||
/// 氢电离能 (erg)
|
||||
pub const EH: f64 = 2.17853041e-11;
|
||||
/// 2*h/c³
|
||||
pub const BN: f64 = 1.4743e-2;
|
||||
/// 汤姆逊散射截面 (cm²)
|
||||
pub const SIGE: f64 = 6.6516e-25;
|
||||
/// 斯特藩-玻尔兹曼常数/4π
|
||||
pub const SIG4P: f64 = 4.5114062e-6;
|
||||
/// 4π/h
|
||||
pub const PI4H: f64 = 1.8966e27;
|
||||
/// 4π/c
|
||||
pub const PCK: f64 = 4.19168946e-10;
|
||||
/// 氢原子质量 (g)
|
||||
pub const HMASS: f64 = 1.67333e-24;
|
||||
|
||||
// ============================================================================
|
||||
// 数学常数
|
||||
// ============================================================================
|
||||
|
||||
/// 单位 1
|
||||
pub const UN: f64 = 1.0;
|
||||
/// 二分之一
|
||||
pub const HALF: f64 = 0.5;
|
||||
/// 二
|
||||
pub const TWO: f64 = 2.0;
|
||||
/// π
|
||||
pub const PI: f64 = std::f64::consts::PI;
|
||||
/// 2π
|
||||
pub const TWOPI: f64 = 2.0 * std::f64::consts::PI;
|
||||
/// 4π
|
||||
pub const FOURPI: f64 = 4.0 * std::f64::consts::PI;
|
||||
/// ln(10)
|
||||
pub const LN10: f64 = std::f64::consts::LN_10;
|
||||
|
||||
// ============================================================================
|
||||
// 辅助函数
|
||||
// ============================================================================
|
||||
|
||||
/// 安全指数函数，避免溢出。
|
||||
/// 重构自 TLUSTY `expo.f`
|
||||
#[inline]
|
||||
pub fn expo(x: f64) -> f64 {
|
||||
const MAX_EXP: f64 = 700.0;
|
||||
if x > MAX_EXP {
|
||||
(MAX_EXP).exp()
|
||||
} else if x < -MAX_EXP {
|
||||
0.0
|
||||
} else {
|
||||
x.exp()
|
||||
}
|
||||
}
|
||||
|
||||
/// 安全对数函数，避免 log(0)。
|
||||
#[inline]
|
||||
pub fn safe_log(x: f64) -> f64 {
|
||||
if x <= 0.0 {
|
||||
f64::NEG_INFINITY
|
||||
} else {
|
||||
x.ln()
|
||||
}
|
||||
}
|
||||
|
||||
/// 安全对数10函数。
|
||||
#[inline]
|
||||
pub fn safe_log10(x: f64) -> f64 {
|
||||
if x <= 0.0 {
|
||||
f64::NEG_INFINITY
|
||||
} else {
|
||||
x.log10()
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_expo() {
|
||||
assert!((expo(0.0) - 1.0).abs() < 1e-15);
|
||||
assert!((expo(1.0) - std::f64::consts::E).abs() < 1e-15);
|
||||
assert_eq!(expo(-1000.0), 0.0);
|
||||
assert!(expo(1000.0).is_finite());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_constants() {
|
||||
assert!(H > 0.0);
|
||||
assert!(BOLK > 0.0);
|
||||
assert!(CAS > 0.0);
|
||||
}
|
||||
}
|
||||
246
src/state/iterat.rs
Normal file
246
src/state/iterat.rs
Normal file
@ -0,0 +1,246 @@
|
||||
//! 迭代控制参数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `ITERAT.FOR`
|
||||
|
||||
use super::constants::*;
|
||||
|
||||
// ============================================================================
|
||||
// 迭代参数维度
|
||||
// ============================================================================
|
||||
|
||||
/// 最大迭代次数
|
||||
pub const MITER: usize = 200;
|
||||
/// 最大 Lambda 点数
|
||||
pub const MLAMBD: usize = 100;
|
||||
|
||||
// ============================================================================
|
||||
// LAMBDA - Lambda 迭代参数
|
||||
// ============================================================================
|
||||
|
||||
/// Lambda 迭代控制。
|
||||
/// 对应 COMMON /LAMBDA/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct Lambda {
|
||||
/// Lambda 点数
|
||||
pub nlambd: i32,
|
||||
/// 固定频率标志
|
||||
pub iffix: Vec<i32>,
|
||||
/// 显式净跃迁
|
||||
pub netexp: Vec<i32>,
|
||||
/// 固定净跃迁
|
||||
pub netfix: Vec<i32>,
|
||||
/// 显式能级跃迁
|
||||
pub ietexp: Vec<Vec<i32>>,
|
||||
/// 固定能级跃迁
|
||||
pub ietfix: Vec<Vec<i32>>,
|
||||
/// Lambda 索引
|
||||
pub nitlam: Vec<i32>,
|
||||
/// 能级修正标志
|
||||
pub ielcor: i32,
|
||||
}
|
||||
|
||||
impl Lambda {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
nlambd: 0,
|
||||
iffix: vec![0; MITER],
|
||||
netexp: vec![0; MITER],
|
||||
netfix: vec![0; MITER],
|
||||
ietexp: vec![vec![0; MLAMBD]; MITER],
|
||||
ietfix: vec![vec![0; MLAMBD]; MITER],
|
||||
nitlam: vec![0; MITER + 1],
|
||||
ielcor: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// CHNMAT - 材料变化控制
|
||||
// ============================================================================
|
||||
|
||||
/// 材料变化控制。
|
||||
/// 对应 COMMON /CHNMAT/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct ChnMat {
|
||||
/// He 变化索引
|
||||
pub inhe0: Vec<i32>,
|
||||
/// 辐射变化索引
|
||||
pub inre0: Vec<i32>,
|
||||
/// PC 变化索引
|
||||
pub inpc0: Vec<i32>,
|
||||
/// 深度变化索引
|
||||
pub indl0: Vec<i32>,
|
||||
/// SE 变化索引
|
||||
pub inse0: Vec<i32>,
|
||||
/// MP 变化索引
|
||||
pub inmp0: Vec<i32>,
|
||||
/// NN 变化
|
||||
pub nn00: Vec<i32>,
|
||||
/// 深度修正
|
||||
pub ndre0: Vec<i32>,
|
||||
/// 材料变化标志
|
||||
pub lchmat: i32,
|
||||
/// 辐射存储
|
||||
pub lirost: i32,
|
||||
}
|
||||
|
||||
impl ChnMat {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
inhe0: vec![0; MITER],
|
||||
inre0: vec![0; MITER],
|
||||
inpc0: vec![0; MITER],
|
||||
indl0: vec![0; MITER],
|
||||
inse0: vec![0; MITER],
|
||||
inmp0: vec![0; MITER],
|
||||
nn00: vec![0; MITER],
|
||||
ndre0: vec![0; MITER],
|
||||
lchmat: 0,
|
||||
lirost: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// ACCEL - 加速参数
|
||||
// ============================================================================
|
||||
|
||||
/// 加速收敛参数。
|
||||
/// 对应 COMMON /ACCEL/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct Accel {
|
||||
/// 过松弛因子
|
||||
pub orelax: f64,
|
||||
/// 迭代计数
|
||||
pub itek: i32,
|
||||
/// 加速标志
|
||||
pub iacc: i32,
|
||||
/// 初始加速
|
||||
pub iacc0: i32,
|
||||
/// 加速方向
|
||||
pub iacd: i32,
|
||||
/// Kantorovich 向量
|
||||
pub kant: Vec<i32>,
|
||||
/// 奇异点计数
|
||||
pub ksng: i32,
|
||||
/// 奇异点位置
|
||||
pub lsng: Vec<i32>,
|
||||
/// Aitken 步
|
||||
pub laso: i32,
|
||||
/// 重启动标志
|
||||
pub lres2: i32,
|
||||
}
|
||||
|
||||
impl Accel {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
orelax: 1.0,
|
||||
itek: 0,
|
||||
iacc: 0,
|
||||
iacc0: 0,
|
||||
iacd: 0,
|
||||
kant: vec![0; MITER],
|
||||
ksng: 0,
|
||||
lsng: vec![0; MTOT],
|
||||
laso: 0,
|
||||
lres2: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// ACCLP - 加速 Lambda 参数
|
||||
// ============================================================================
|
||||
|
||||
/// 加速 Lambda 迭代参数。
|
||||
/// 对应 COMMON /ACCLP/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct Acclp {
|
||||
pub ilam: i32,
|
||||
pub iacpp: i32,
|
||||
pub iacc0p: i32,
|
||||
pub iacdp: i32,
|
||||
pub lac2p: i32,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// ACCLT - 温度加速
|
||||
// ============================================================================
|
||||
|
||||
/// 温度加速参数。
|
||||
/// 对应 COMMON /ACCLT/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct Acclt {
|
||||
pub iaclt: i32,
|
||||
pub iacldt: i32,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// CHNAD - 变化附加
|
||||
// ============================================================================
|
||||
|
||||
/// 变化附加参数。
|
||||
/// 对应 COMMON /CHNAD/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct ChnAd {
|
||||
/// 最大变化
|
||||
pub chmaxt: f64,
|
||||
/// Lambda 计数
|
||||
pub nlamt: i32,
|
||||
/// 导数标志
|
||||
pubilder: i32,
|
||||
/// BPOP 标志
|
||||
pub ibpope: i32,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// 综合迭代控制
|
||||
// ============================================================================
|
||||
|
||||
/// TLUSTY 迭代控制。
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct IterControl {
|
||||
pub lambda: Lambda,
|
||||
pub chnmat: ChnMat,
|
||||
pub accel: Accel,
|
||||
pub acclp: Acclp,
|
||||
pub acclt: Acclt,
|
||||
pub chnad: ChnAd,
|
||||
}
|
||||
|
||||
impl IterControl {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
lambda: Lambda::new(),
|
||||
chnmat: ChnMat::new(),
|
||||
accel: Accel::new(),
|
||||
..Default::default()
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_lambda_creation() {
|
||||
let lambda = Lambda::new();
|
||||
assert_eq!(lambda.iffix.len(), MITER);
|
||||
assert_eq!(lambda.ietexp.len(), MITER);
|
||||
assert_eq!(lambda.nitlam.len(), MITER + 1);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_accel_creation() {
|
||||
let accel = Accel::new();
|
||||
assert_eq!(accel.kant.len(), MITER);
|
||||
assert_eq!(accel.lsng.len(), MTOT);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_iter_control() {
|
||||
let ctrl = IterControl::new();
|
||||
assert_eq!(ctrl.lambda.nlambd, 0);
|
||||
}
|
||||
}
|
||||
32
src/state/mod.rs
Normal file
32
src/state/mod.rs
Normal file
@ -0,0 +1,32 @@
|
||||
//! TLUSTY 状态管理模块。
|
||||
//!
|
||||
//! 将 Fortran COMMON 块转换为 Rust struct。
|
||||
//!
|
||||
//! # 模块结构
|
||||
//!
|
||||
//! - `constants`: 物理和数学常数 (compile-time)
|
||||
//! - `config`: 运行时配置参数
|
||||
//! - `atomic`: 原子/离子/能级数据
|
||||
//! - `model`: 大气模型状态
|
||||
//! - `arrays`: 大型计算数组
|
||||
//! - `iterat`: 迭代控制参数
|
||||
//! - `alipar`: ALI (加速 Lambda 迭代) 数组
|
||||
//! - `odfpar`: ODF (不透明度分布函数) 数据
|
||||
|
||||
pub mod constants;
|
||||
pub mod config;
|
||||
pub mod atomic;
|
||||
pub mod model;
|
||||
pub mod arrays;
|
||||
pub mod iterat;
|
||||
pub mod alipar;
|
||||
pub mod odfpar;
|
||||
|
||||
pub use constants::*;
|
||||
pub use config::*;
|
||||
pub use atomic::*;
|
||||
pub use model::*;
|
||||
pub use arrays::*;
|
||||
pub use iterat::*;
|
||||
pub use alipar::*;
|
||||
pub use odfpar::*;
|
||||
524
src/state/model.rs
Normal file
524
src/state/model.rs
Normal file
@ -0,0 +1,524 @@
|
||||
//! 大气模型状态。
|
||||
//!
|
||||
//! 重构自 TLUSTY `MODELQ.FOR` 中的 COMMON 块。
|
||||
//! 包含温度、密度、电子密度、占据数等物理状态。
|
||||
|
||||
use super::constants::*;
|
||||
|
||||
// ============================================================================
|
||||
// MODPAR - 模型参数
|
||||
// ============================================================================
|
||||
|
||||
/// 模型基本参数。
|
||||
/// 对应 COMMON /MODPAR/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct ModPar {
|
||||
/// 深度 (柱质量密度, g/cm²)
|
||||
pub dm: Vec<f64>,
|
||||
/// 温度 (K)
|
||||
pub temp: Vec<f64>,
|
||||
/// 电子密度 (cm⁻³)
|
||||
pub elec: Vec<f64>,
|
||||
/// 总粒子密度 (cm⁻³)
|
||||
pub dens: Vec<f64>,
|
||||
/// 总粒子数
|
||||
pub totn: Vec<f64>,
|
||||
|
||||
/// 总原子密度
|
||||
pub anto: Vec<f64>,
|
||||
/// 金属原子密度
|
||||
pub anma: Vec<f64>,
|
||||
/// 中性氢密度
|
||||
pub anh1: Vec<f64>,
|
||||
/// 深度变量
|
||||
pub zd: Vec<f64>,
|
||||
|
||||
// 辅助温度量
|
||||
/// h/kT
|
||||
pub hkt1: Vec<f64>,
|
||||
/// 1/T
|
||||
pub tk1: Vec<f64>,
|
||||
/// h/(kT)²
|
||||
pub hkt21: Vec<f64>,
|
||||
/// sqrt(T)
|
||||
pub sqt1: Vec<f64>,
|
||||
|
||||
// 迭代中间量
|
||||
pub temp1: Vec<f64>,
|
||||
pub elec1: Vec<f64>,
|
||||
pub dens1: Vec<f64>,
|
||||
pub densi: Vec<f64>,
|
||||
pub densim: Vec<f64>,
|
||||
|
||||
// 散射相关
|
||||
/// 电子散射不透明度
|
||||
pub elscat: Vec<f64>,
|
||||
/// 线性化辐射参数
|
||||
pub alab: Vec<f64>,
|
||||
|
||||
// 深度差分
|
||||
pub deldm: Vec<f64>,
|
||||
pub dedm1: f64,
|
||||
pub deldmz: Vec<f64>,
|
||||
|
||||
// 速度场
|
||||
pub thetav: Vec<f64>,
|
||||
pub viscd: Vec<f64>,
|
||||
pub dalpmx: f64,
|
||||
pub xhyd: f64,
|
||||
|
||||
// 全局量
|
||||
pub dmtot: f64,
|
||||
pub rrdil: f64,
|
||||
pub tempbd: f64,
|
||||
pub alptav: f64,
|
||||
pub alpgav: f64,
|
||||
pub nalp: i32,
|
||||
pub ibeta: i32,
|
||||
}
|
||||
|
||||
impl Default for ModPar {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
dm: vec![0.0; MDEPTH],
|
||||
temp: vec![0.0; MDEPTH],
|
||||
elec: vec![0.0; MDEPTH],
|
||||
dens: vec![0.0; MDEPTH],
|
||||
totn: vec![0.0; MDEPTH],
|
||||
anto: vec![0.0; MDEPTH],
|
||||
anma: vec![0.0; MDEPTH],
|
||||
anh1: vec![0.0; MDEPTH],
|
||||
zd: vec![0.0; MDEPTH],
|
||||
hkt1: vec![0.0; MDEPTH],
|
||||
tk1: vec![0.0; MDEPTH],
|
||||
hkt21: vec![0.0; MDEPTH],
|
||||
sqt1: vec![0.0; MDEPTH],
|
||||
temp1: vec![0.0; MDEPTH],
|
||||
elec1: vec![0.0; MDEPTH],
|
||||
dens1: vec![0.0; MDEPTH],
|
||||
densi: vec![0.0; MDEPTH],
|
||||
densim: vec![0.0; MDEPTH],
|
||||
elscat: vec![0.0; MDEPTH],
|
||||
alab: vec![0.0; MDEPTH],
|
||||
deldm: vec![0.0; MDEPTH],
|
||||
dedm1: 0.0,
|
||||
deldmz: vec![0.0; MDEPTH],
|
||||
thetav: vec![0.0; MDEPTH],
|
||||
viscd: vec![0.0; MDEPTH],
|
||||
dalpmx: 0.0,
|
||||
xhyd: 0.0,
|
||||
dmtot: 0.0,
|
||||
rrdil: 0.0,
|
||||
tempbd: 0.0,
|
||||
alptav: 0.0,
|
||||
alpgav: 0.0,
|
||||
nalp: 0,
|
||||
ibeta: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// LEVPOP - 能级占据数
|
||||
// ============================================================================
|
||||
|
||||
/// 能级占据数。
|
||||
/// 对应 COMMON /LEVPOP/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct LevPop {
|
||||
/// 占据数 (能级 × 深度)
|
||||
pub popul: Vec<Vec<f64>>,
|
||||
/// Boltzmann 因子
|
||||
pub bfac: Vec<Vec<f64>>,
|
||||
/// 逆占据数
|
||||
pub popinv: Vec<Vec<f64>>,
|
||||
|
||||
/// 当前深度占据数
|
||||
pub popgrp: Vec<f64>,
|
||||
pub pop: Vec<f64>,
|
||||
/// 束缚-自由源函数
|
||||
pub sbf: Vec<f64>,
|
||||
pub dsbf: Vec<f64>,
|
||||
/// 离子配分函数
|
||||
pub usum: Vec<f64>,
|
||||
}
|
||||
|
||||
impl Default for LevPop {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
popul: vec![vec![0.0; MDEPTH]; MLEVEL],
|
||||
bfac: vec![vec![0.0; MDEPTH]; MLEVEL],
|
||||
popinv: vec![vec![0.0; MDEPTH]; MLEVEL],
|
||||
popgrp: vec![0.0; MLEVEL],
|
||||
pop: vec![0.0; MLEVEL],
|
||||
sbf: vec![0.0; MLEVEL],
|
||||
dsbf: vec![0.0; MLEVEL],
|
||||
usum: vec![0.0; MION],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// GFFPAR - 自由-自由 Gaunt 因子
|
||||
// ============================================================================
|
||||
|
||||
/// 自由-自由 Gaunt 因子参数。
|
||||
/// 对应 COMMON /GFFPAR/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct GffPar {
|
||||
/// Gaunt 因子 (深度)
|
||||
pub gf0: Vec<f64>,
|
||||
pub gf1: Vec<f64>,
|
||||
pub gf2: Vec<f64>,
|
||||
pub gf3: Vec<f64>,
|
||||
pub gf4: Vec<f64>,
|
||||
pub gf5: Vec<f64>,
|
||||
pub gf6: Vec<f64>,
|
||||
|
||||
/// Gaunt 因子导数
|
||||
pub gf0d: Vec<f64>,
|
||||
pub gf1d: Vec<f64>,
|
||||
pub gf2d: Vec<f64>,
|
||||
pub gf3d: Vec<f64>,
|
||||
pub gf4d: Vec<f64>,
|
||||
pub gf5d: Vec<f64>,
|
||||
pub gf6d: Vec<f64>,
|
||||
|
||||
/// 温度步长
|
||||
pub deltt: Vec<f64>,
|
||||
}
|
||||
|
||||
impl GffPar {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
gf0: vec![0.0; MDEPTH],
|
||||
gf1: vec![0.0; MDEPTH],
|
||||
gf2: vec![0.0; MDEPTH],
|
||||
gf3: vec![0.0; MDEPTH],
|
||||
gf4: vec![0.0; MDEPTH],
|
||||
gf5: vec![0.0; MDEPTH],
|
||||
gf6: vec![0.0; MDEPTH],
|
||||
gf0d: vec![0.0; MDEPTH],
|
||||
gf1d: vec![0.0; MDEPTH],
|
||||
gf2d: vec![0.0; MDEPTH],
|
||||
gf3d: vec![0.0; MDEPTH],
|
||||
gf4d: vec![0.0; MDEPTH],
|
||||
gf5d: vec![0.0; MDEPTH],
|
||||
gf6d: vec![0.0; MDEPTH],
|
||||
deltt: vec![0.0; MDEPTH],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// TOTRAD - 总辐射场
|
||||
// ============================================================================
|
||||
|
||||
/// 总辐射场。
|
||||
/// 对应 COMMON /TOTRAD/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct TotRad {
|
||||
/// 辐射强度 (频率 × 深度)
|
||||
pub rad: Vec<Vec<f64>>,
|
||||
/// 频率相关深度
|
||||
pub fhd: Vec<f64>,
|
||||
/// 吸收系数 × 辐射
|
||||
pub fak: Vec<Vec<f64>>,
|
||||
pub radk: Vec<Vec<f64>>,
|
||||
|
||||
/// 外辐射
|
||||
pub extrad: Vec<f64>,
|
||||
/// 外辐射强度 (频率 × 角度)
|
||||
pub extint: Vec<Vec<f64>>,
|
||||
/// 氦外辐射
|
||||
pub hextrd: Vec<f64>,
|
||||
|
||||
// 全局量
|
||||
pub trad: f64,
|
||||
pub wdil: f64,
|
||||
pub extot: f64,
|
||||
pub tstar: f64,
|
||||
}
|
||||
|
||||
impl Default for TotRad {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
rad: vec![vec![0.0; MDEPTH]; MFREQ],
|
||||
fhd: vec![0.0; MFREQ],
|
||||
fak: vec![vec![0.0; MDEPTH]; MFREQ],
|
||||
radk: vec![vec![0.0; MDEPTH]; MFREQ],
|
||||
extrad: vec![0.0; MFREQ],
|
||||
extint: vec![vec![0.0; MMU]; MFREQ],
|
||||
hextrd: vec![0.0; MFREQ],
|
||||
trad: 0.0,
|
||||
wdil: 0.0,
|
||||
extot: 0.0,
|
||||
tstar: 0.0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// CURRAD - 当前深度辐射
|
||||
// ============================================================================
|
||||
|
||||
/// 当前深度辐射。
|
||||
/// 对应 COMMON /CURRAD/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct CurRad {
|
||||
pub rad1: Vec<f64>,
|
||||
pub ali1: Vec<f64>,
|
||||
pub fak1: Vec<f64>,
|
||||
pub radcm: Vec<Vec<f64>>,
|
||||
pub radl: Vec<Vec<f64>>,
|
||||
pub absali: Vec<Vec<f64>>,
|
||||
pub alih1: Vec<f64>,
|
||||
}
|
||||
|
||||
impl CurRad {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
rad1: vec![0.0; MDEPTH],
|
||||
ali1: vec![0.0; MDEPTH],
|
||||
fak1: vec![0.0; MDEPTH],
|
||||
radcm: vec![vec![0.0; MDEPTH]; MFREQ],
|
||||
radl: vec![vec![0.0; MDEPTH]; MFREQL],
|
||||
absali: vec![vec![0.0; MDEPTH]; MFREQL],
|
||||
alih1: vec![0.0; MDEPTH],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// FRQALL - 频率相关数组
|
||||
// ============================================================================
|
||||
|
||||
/// 频率相关数组。
|
||||
/// 对应 COMMON /FRQALL/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct FrqAll {
|
||||
/// 频率网格 (Hz)
|
||||
pub freq: Vec<f64>,
|
||||
/// 频率权重
|
||||
pub w: Vec<f64>,
|
||||
/// 谱线轮廓
|
||||
pub prof: Vec<f64>,
|
||||
/// 谱线权重
|
||||
pub wch: Vec<f64>,
|
||||
|
||||
// 索引数组
|
||||
pub jik: Vec<i32>,
|
||||
pub ijx: Vec<i32>,
|
||||
pub ijbf: Vec<i32>,
|
||||
pub ifs0: i32,
|
||||
pub kij: Vec<i32>,
|
||||
pub lskip: Vec<Vec<i32>>,
|
||||
}
|
||||
|
||||
impl Default for FrqAll {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
freq: vec![0.0; MFREQ],
|
||||
w: vec![0.0; MFREQ],
|
||||
prof: vec![0.0; MFREQP],
|
||||
wch: vec![0.0; MFREQ],
|
||||
jik: vec![0; MFREQ],
|
||||
ijx: vec![0; MFREQ],
|
||||
ijbf: vec![0; MFREQ],
|
||||
ifs0: 0,
|
||||
kij: vec![0; MFREQ],
|
||||
lskip: vec![vec![0; MFREQ]; MDEPTH],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// TOTPRF - 总谱线轮廓
|
||||
// ============================================================================
|
||||
|
||||
/// 谱线轮廓数组。
|
||||
/// 对应 COMMON /TOTPRF/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct TotPrf {
|
||||
/// 谱线轮廓 (深度 × 频率)
|
||||
pub prflin: Vec<Vec<f32>>,
|
||||
}
|
||||
|
||||
impl TotPrf {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
prflin: vec![vec![0.0; MFREQP]; MDEPTH],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// PHOEXP - 光电离截面展开
|
||||
// ============================================================================
|
||||
|
||||
/// 光电离截面展开参数。
|
||||
/// 对应 COMMON /PHOEXP/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct PhoExp {
|
||||
/// 频率插值系数
|
||||
pub aijbf: Vec<f64>,
|
||||
/// 束缚-自由截面 (MCROSS × MFREQC)
|
||||
pub bfcs: Vec<Vec<f32>>,
|
||||
/// 频率索引
|
||||
pub ifreqb: Vec<i32>,
|
||||
}
|
||||
|
||||
impl PhoExp {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
aijbf: vec![0.0; MFREQ],
|
||||
bfcs: vec![vec![0.0; MFREQC]; MCROSS],
|
||||
ifreqb: vec![0; MFREQC],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// OBFPAR - 束缚-自由跃迁参数
|
||||
// ============================================================================
|
||||
|
||||
/// 束缚-自由跃迁参数。
|
||||
/// 对应 COMMON /OBFPAR/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct ObfPar {
|
||||
/// 束缚-自由跃迁对应的跃迁索引
|
||||
pub itrbf: Vec<i32>,
|
||||
}
|
||||
|
||||
impl ObfPar {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
itrbf: vec![0; MBF],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// LEVADD - 能级附加数组
|
||||
// ============================================================================
|
||||
|
||||
/// 能级附加数组。
|
||||
/// 对应 COMMON /LEVADD/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct LevAdd {
|
||||
/// 离子配分函数和 (离子 × 深度)
|
||||
pub usums: Vec<Vec<f64>>,
|
||||
/// 配分函数温度导数
|
||||
pub dusmt: Vec<Vec<f64>>,
|
||||
/// 配分函数密度导数
|
||||
pub dusmn: Vec<Vec<f64>>,
|
||||
/// 双电子复合截面 (离子 × 深度)
|
||||
pub diesig: Vec<Vec<f64>>,
|
||||
}
|
||||
|
||||
impl LevAdd {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
usums: vec![vec![0.0; MDEPTH]; MION],
|
||||
dusmt: vec![vec![0.0; MDEPTH]; MION],
|
||||
dusmn: vec![vec![0.0; MDEPTH]; MION],
|
||||
diesig: vec![vec![0.0; MDEPTH]; MION],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// 综合模型状态
|
||||
// ============================================================================
|
||||
|
||||
/// TLUSTY 大气模型状态。
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct ModelState {
|
||||
pub modpar: ModPar,
|
||||
pub levpop: LevPop,
|
||||
pub gffpar: GffPar,
|
||||
pub totrad: TotRad,
|
||||
pub currad: CurRad,
|
||||
pub frqall: FrqAll,
|
||||
pub totprf: TotPrf,
|
||||
pub phoexp: PhoExp,
|
||||
pub obfpar: ObfPar,
|
||||
pub levadd: LevAdd,
|
||||
}
|
||||
|
||||
impl ModelState {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
gffpar: GffPar::new(),
|
||||
currad: CurRad::new(),
|
||||
totprf: TotPrf::new(),
|
||||
phoexp: PhoExp::new(),
|
||||
obfpar: ObfPar::new(),
|
||||
levadd: LevAdd::new(),
|
||||
..Default::default()
|
||||
}
|
||||
}
|
||||
|
||||
/// 获取指定深度的温度
|
||||
pub fn temperature(&self, depth: usize) -> f64 {
|
||||
if depth < MDEPTH {
|
||||
self.modpar.temp[depth]
|
||||
} else {
|
||||
0.0
|
||||
}
|
||||
}
|
||||
|
||||
/// 获取指定深度的电子密度
|
||||
pub fn electron_density(&self, depth: usize) -> f64 {
|
||||
if depth < MDEPTH {
|
||||
self.modpar.elec[depth]
|
||||
} else {
|
||||
0.0
|
||||
}
|
||||
}
|
||||
|
||||
/// 获取指定深度的总粒子密度
|
||||
pub fn total_density(&self, depth: usize) -> f64 {
|
||||
if depth < MDEPTH {
|
||||
self.modpar.dens[depth]
|
||||
} else {
|
||||
0.0
|
||||
}
|
||||
}
|
||||
|
||||
/// 获取指定能级在指定深度的占据数
|
||||
pub fn population(&self, level: usize, depth: usize) -> f64 {
|
||||
if level < MLEVEL && depth < MDEPTH {
|
||||
self.levpop.popul[level][depth]
|
||||
} else {
|
||||
0.0
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_model_state_creation() {
|
||||
let state = ModelState::new();
|
||||
assert_eq!(state.modpar.temp.len(), MDEPTH);
|
||||
assert_eq!(state.levpop.popul.len(), MLEVEL);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_temperature_accessor() {
|
||||
let mut state = ModelState::new();
|
||||
state.modpar.temp[0] = 10000.0;
|
||||
assert!((state.temperature(0) - 10000.0).abs() < 1e-10);
|
||||
assert_eq!(state.temperature(MDEPTH), 0.0); // 越界
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_population_accessor() {
|
||||
let mut state = ModelState::new();
|
||||
state.levpop.popul[0][0] = 1e10;
|
||||
assert!((state.population(0, 0) - 1e10).abs() < 1e-5);
|
||||
}
|
||||
}
|
||||
466
src/state/odfpar.rs
Normal file
466
src/state/odfpar.rs
Normal file
@ -0,0 +1,466 @@
|
||||
//! ODF (不透明度分布函数) 相关参数。
|
||||
//!
|
||||
//! 重构自 TLUSTY `ODFPAR.FOR`
|
||||
|
||||
use super::constants::*;
|
||||
|
||||
// ============================================================================
|
||||
// ODF 维度参数
|
||||
// ============================================================================
|
||||
|
||||
/// ODF 频率点数
|
||||
pub const MFODF: usize = 180;
|
||||
/// ODF 热点数
|
||||
pub const MHOD: usize = 3;
|
||||
/// ODF 频率范围
|
||||
pub const MFRO: usize = MFREQL;
|
||||
/// ODF 深度维度
|
||||
pub const MDODF: usize = 3;
|
||||
/// Kurucz 能级数
|
||||
pub const MKULEV: usize = 7000;
|
||||
/// 谱线数
|
||||
pub const MLINE: usize = 1140000;
|
||||
/// Fe 系数数
|
||||
pub const MCFE: usize = 7824000;
|
||||
|
||||
// ============================================================================
|
||||
// ODFION - ODF 离子控制
|
||||
// ============================================================================
|
||||
|
||||
/// ODF 离子控制。
|
||||
/// 对应 COMMON /ODFION/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OdfIon {
|
||||
/// ODF 起始索引 1
|
||||
pub inodf1: Vec<i32>,
|
||||
/// ODF 起始索引 2
|
||||
pub inodf2: Vec<i32>,
|
||||
/// 束缚-自由截面索引
|
||||
pub inbfcs: Vec<i32>,
|
||||
/// Kurucz 观测标志
|
||||
pub ikobs: Vec<i32>,
|
||||
}
|
||||
|
||||
impl OdfIon {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
inodf1: vec![0; MION],
|
||||
inodf2: vec![0; MION],
|
||||
inbfcs: vec![0; MION],
|
||||
ikobs: vec![0; MION],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// ODFCTR - ODF 控制
|
||||
// ============================================================================
|
||||
|
||||
/// ODF 控制参数。
|
||||
/// 对应 COMMON /ODFCTR/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OdfCtr {
|
||||
/// ODF 频率
|
||||
pub frodf: Vec<f64>,
|
||||
/// ODF 频率计数
|
||||
pub nfrodf: Vec<i32>,
|
||||
/// 能级 ODF 索引
|
||||
pub indodf: Vec<i32>,
|
||||
/// 跃迁 ODF 索引
|
||||
pub jndodf: Vec<i32>,
|
||||
}
|
||||
|
||||
impl OdfCtr {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
frodf: vec![0.0; MLEVEL],
|
||||
nfrodf: vec![0; MHOD],
|
||||
indodf: vec![0; MLEVEL],
|
||||
jndodf: vec![0; MTRANS],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// ODFFRQ - ODF 频率数据
|
||||
// ============================================================================
|
||||
|
||||
/// ODF 频率数据。
|
||||
/// 对应 COMMON /ODFFRQ/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OdfFrq {
|
||||
/// ODF 频率 (起点)
|
||||
pub fros: Vec<Vec<f64>>,
|
||||
/// 波数
|
||||
pub wnus: Vec<Vec<f64>>,
|
||||
/// XDO
|
||||
pub xdo: Vec<Vec<f64>>,
|
||||
/// KDO
|
||||
pub kdo: Vec<Vec<i32>>,
|
||||
}
|
||||
|
||||
impl OdfFrq {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
fros: vec![vec![0.0; MHOD]; MFRO],
|
||||
wnus: vec![vec![0.0; MHOD]; MFRO],
|
||||
xdo: vec![vec![0.0; 3]; MHOD],
|
||||
kdo: vec![vec![0; 4]; MHOD],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// ODFMOD - ODF 模型数据
|
||||
// ============================================================================
|
||||
|
||||
/// ODF 模型数据。
|
||||
/// 对应 COMMON /ODFMOD/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OdfMod {
|
||||
pub i1odf: Vec<i32>,
|
||||
pub i2odf: Vec<i32>,
|
||||
pub nqlodf: Vec<i32>,
|
||||
}
|
||||
|
||||
impl OdfMod {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
i1odf: vec![0; MLEVEL],
|
||||
i2odf: vec![0; MLEVEL],
|
||||
nqlodf: vec![0; MLEVEL],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// ODFSTK - ODF Stark 数据
|
||||
// ============================================================================
|
||||
|
||||
/// ODF Stark 展宽数据。
|
||||
/// 对应 COMMON /ODFSTK/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OdfStk {
|
||||
/// XKIJ
|
||||
pub xkij: Vec<Vec<f64>>,
|
||||
/// 波长
|
||||
pub wl0: Vec<Vec<f64>>,
|
||||
/// FIJ
|
||||
pub fij: Vec<Vec<f64>>,
|
||||
}
|
||||
|
||||
impl OdfStk {
|
||||
pub fn new(nlmx: usize) -> Self {
|
||||
Self {
|
||||
xkij: vec![vec![0.0; nlmx]; MHOD],
|
||||
wl0: vec![vec![0.0; nlmx]; MHOD],
|
||||
fij: vec![vec![0.0; nlmx]; MHOD],
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// SPLCOM - 样条/Fe 线数据
|
||||
// ============================================================================
|
||||
|
||||
/// Fe 线样条数据。
|
||||
/// 对应 COMMON /SPLCOM/
|
||||
///
|
||||
/// 注意：SIGFE 是非常大的数组 (3 × 7,824,000 = 23,472,000 个 f32)
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct SplCom {
|
||||
/// Fe 截面 (f32 节省内存)
|
||||
pub sigfe: Vec<Vec<Vec<f32>>>,
|
||||
/// 频率起点 1
|
||||
pub frs1: f64,
|
||||
/// 频率终点 2
|
||||
pub frs2: f64,
|
||||
/// 频率间隔
|
||||
pub dxnu: f64,
|
||||
/// J 积分
|
||||
pub xjid: Vec<f64>,
|
||||
/// J ID
|
||||
pub jidi: Vec<i32>,
|
||||
/// J ID 半径
|
||||
pub jidr: Vec<i32>,
|
||||
/// J ID 起始
|
||||
pub jids: i32,
|
||||
/// J ID 数量
|
||||
pub jidn: i32,
|
||||
/// 频率起始索引
|
||||
pub nfrs1: i32,
|
||||
/// 频率表总数
|
||||
pub nftt: i32,
|
||||
}
|
||||
|
||||
impl Default for SplCom {
|
||||
fn default() -> Self {
|
||||
Self {
|
||||
// 使用较小的测试大小，实际运行时需要调整
|
||||
sigfe: vec![vec![vec![0.0; 100]; MDODF]; 100],
|
||||
frs1: 0.0,
|
||||
frs2: 0.0,
|
||||
dxnu: 0.0,
|
||||
xjid: vec![0.0; MDEPTH],
|
||||
jidi: vec![0; MDEPTH],
|
||||
jidr: vec![0; MDODF],
|
||||
jids: 0,
|
||||
jidn: 0,
|
||||
nfrs1: 0,
|
||||
nftt: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
impl SplCom {
|
||||
/// 创建完整大小的数组 (需要大量内存)
|
||||
pub fn new_full() -> Self {
|
||||
Self {
|
||||
sigfe: vec![vec![vec![0.0; MCFE]; MDODF]; 1],
|
||||
frs1: 0.0,
|
||||
frs2: 0.0,
|
||||
dxnu: 0.0,
|
||||
xjid: vec![0.0; MDEPTH],
|
||||
jidi: vec![0; MDEPTH],
|
||||
jidr: vec![0; MDODF],
|
||||
jids: 0,
|
||||
jidn: 0,
|
||||
nfrs1: 0,
|
||||
nftt: 0,
|
||||
}
|
||||
}
|
||||
|
||||
/// 估算完整内存使用 (MB)
|
||||
pub fn full_memory_mb() -> f64 {
|
||||
// SIGFE: MDODF × MCFE × sizeof(f32)
|
||||
(MDODF * MCFE * std::mem::size_of::<f32>()) as f64 / (1024.0 * 1024.0)
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// OPALIM - 不透明度限制
|
||||
// ============================================================================
|
||||
|
||||
/// 不透明度限制参数。
|
||||
/// 对应 COMMON /OPALIM/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OpaLim {
|
||||
pub m1file: Vec<Vec<i32>>,
|
||||
pub m2file: Vec<Vec<i32>>,
|
||||
pub imerg: i32,
|
||||
}
|
||||
|
||||
impl OpaLim {
|
||||
pub fn new(nlmx: usize) -> Self {
|
||||
Self {
|
||||
m1file: vec![vec![0; MHOD]; nlmx],
|
||||
m2file: vec![vec![0; MHOD]; nlmx],
|
||||
imerg: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// OPLIMT - 不透明度限制 T
|
||||
// ============================================================================
|
||||
|
||||
/// 不透明度限制温度相关。
|
||||
/// 对应 COMMON /OPLIMT/
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OpLimT {
|
||||
pub allim1: f64,
|
||||
pub ablim1: f64,
|
||||
pub ablim2: f64,
|
||||
pub ablim3: f64,
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// LEVCOM - 能级 ODF 数据
|
||||
// ============================================================================
|
||||
|
||||
/// 能级 ODF 综合数据。
|
||||
/// 对应 COMMON /LEVCOM/
|
||||
#[derive(Debug, Clone)]
|
||||
pub struct LevCom {
|
||||
/// EMKU
|
||||
pub emku: Vec<Vec<f64>>,
|
||||
/// YMKU
|
||||
pub ymku: Vec<Vec<f64>>,
|
||||
/// XEV
|
||||
pub xev: Vec<Vec<f64>>,
|
||||
/// XOD
|
||||
pub xod: Vec<Vec<f64>>,
|
||||
/// EU
|
||||
pub eu: Vec<f64>,
|
||||
/// JEN
|
||||
pub jen: Vec<i32>,
|
||||
|
||||
// Kurucz 能级数据
|
||||
/// EEV
|
||||
pub eev: Vec<f64>,
|
||||
/// AEV
|
||||
pub aev: Vec<f64>,
|
||||
/// SEV
|
||||
pub sev: Vec<f64>,
|
||||
/// WEV
|
||||
pub wev: Vec<f64>,
|
||||
/// EOD
|
||||
pub eod: Vec<f64>,
|
||||
/// AOD
|
||||
pub aod: Vec<f64>,
|
||||
/// SOD
|
||||
pub sod: Vec<f64>,
|
||||
/// WOD
|
||||
pub wod: Vec<f64>,
|
||||
/// KSEV
|
||||
pub ksev: Vec<i32>,
|
||||
/// KSOD
|
||||
pub ksod: Vec<i32>,
|
||||
/// NEVKU
|
||||
pub nevku: Vec<i32>,
|
||||
/// NODKU
|
||||
pub nodku: Vec<i32>,
|
||||
|
||||
// 计数器
|
||||
pub nlevku: i32,
|
||||
pub nlinku: i32,
|
||||
pub keve: i32,
|
||||
pub kodd: i32,
|
||||
}
|
||||
|
||||
impl Default for LevCom {
|
||||
fn default() -> Self {
|
||||
// 使用较小的测试大小
|
||||
Self {
|
||||
emku: vec![vec![0.0; 2]; MLEVEL],
|
||||
ymku: vec![vec![0.0; 2]; MLEVEL],
|
||||
xev: vec![vec![0.0; MION]; MLEVEL],
|
||||
xod: vec![vec![0.0; MION]; MLEVEL],
|
||||
eu: vec![0.0; 2 * MLEVEL],
|
||||
jen: vec![0; 2 * MLEVEL],
|
||||
|
||||
// Kurucz 数据使用较小的默认大小
|
||||
eev: vec![0.0; 1000],
|
||||
aev: vec![0.0; 1000],
|
||||
sev: vec![0.0; 1000],
|
||||
wev: vec![0.0; 1000],
|
||||
eod: vec![0.0; 1000],
|
||||
aod: vec![0.0; 1000],
|
||||
sod: vec![0.0; 1000],
|
||||
wod: vec![0.0; 1000],
|
||||
ksev: vec![0; 1000],
|
||||
ksod: vec![0; 1000],
|
||||
nevku: vec![0; MION],
|
||||
nodku: vec![0; MION],
|
||||
|
||||
nlevku: 0,
|
||||
nlinku: 0,
|
||||
keve: 0,
|
||||
kodd: 0,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
impl LevCom {
|
||||
/// 创建完整大小的数组
|
||||
pub fn new_full() -> Self {
|
||||
Self {
|
||||
emku: vec![vec![0.0; 2]; MLEVEL],
|
||||
ymku: vec![vec![0.0; 2]; MLEVEL],
|
||||
xev: vec![vec![0.0; MION]; MLEVEL],
|
||||
xod: vec![vec![0.0; MION]; MLEVEL],
|
||||
eu: vec![0.0; 2 * MLEVEL],
|
||||
jen: vec![0; 2 * MLEVEL],
|
||||
|
||||
eev: vec![0.0; MKULEV],
|
||||
aev: vec![0.0; MKULEV],
|
||||
sev: vec![0.0; MKULEV],
|
||||
wev: vec![0.0; MKULEV],
|
||||
eod: vec![0.0; MKULEV],
|
||||
aod: vec![0.0; MKULEV],
|
||||
sod: vec![0.0; MKULEV],
|
||||
wod: vec![0.0; MKULEV],
|
||||
ksev: vec![0; MKULEV],
|
||||
ksod: vec![0; MKULEV],
|
||||
nevku: vec![0; MION],
|
||||
nodku: vec![0; MION],
|
||||
|
||||
nlevku: 0,
|
||||
nlinku: 0,
|
||||
keve: 0,
|
||||
kodd: 0,
|
||||
}
|
||||
}
|
||||
|
||||
/// 估算完整内存使用 (MB)
|
||||
pub fn full_memory_mb() -> f64 {
|
||||
let main_size = (4 * MLEVEL * MION + 4 * MLEVEL + 2 * 2 * MLEVEL) * std::mem::size_of::<f64>();
|
||||
let kurucz_size = 8 * MKULEV * std::mem::size_of::<f64>();
|
||||
(main_size + kurucz_size) as f64 / (1024.0 * 1024.0)
|
||||
}
|
||||
}
|
||||
|
||||
// ============================================================================
|
||||
// 综合 ODF 数据结构
|
||||
// ============================================================================
|
||||
|
||||
/// TLUSTY ODF 综合数据。
|
||||
#[derive(Debug, Clone, Default)]
|
||||
pub struct OdfData {
|
||||
pub odfion: OdfIon,
|
||||
pub odfctr: OdfCtr,
|
||||
pub odffrq: OdfFrq,
|
||||
pub odfmod: OdfMod,
|
||||
pub splcom: SplCom,
|
||||
pub opalim: OpaLim,
|
||||
pub oplimt: OpLimT,
|
||||
pub levcom: LevCom,
|
||||
}
|
||||
|
||||
impl OdfData {
|
||||
pub fn new() -> Self {
|
||||
Self {
|
||||
odfion: OdfIon::new(),
|
||||
odfctr: OdfCtr::new(),
|
||||
odffrq: OdfFrq::new(),
|
||||
odfmod: OdfMod::new(),
|
||||
..Default::default()
|
||||
}
|
||||
}
|
||||
|
||||
/// 估算完整内存使用 (MB)
|
||||
pub fn full_memory_mb() -> f64 {
|
||||
SplCom::full_memory_mb() + LevCom::full_memory_mb()
|
||||
}
|
||||
}
|
||||
|
||||
#[cfg(test)]
|
||||
mod tests {
|
||||
use super::*;
|
||||
|
||||
#[test]
|
||||
fn test_odfion_creation() {
|
||||
let odfion = OdfIon::new();
|
||||
assert_eq!(odfion.inodf1.len(), MION);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_odfctr_creation() {
|
||||
let odfctr = OdfCtr::new();
|
||||
assert_eq!(odfctr.frodf.len(), MLEVEL);
|
||||
assert_eq!(odfctr.nfrodf.len(), MHOD);
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_memory_estimates() {
|
||||
println!("SplCom full memory: {:.2} MB", SplCom::full_memory_mb());
|
||||
println!("LevCom full memory: {:.2} MB", LevCom::full_memory_mb());
|
||||
println!("Total ODF memory: {:.2} MB", OdfData::full_memory_mb());
|
||||
}
|
||||
|
||||
#[test]
|
||||
fn test_odf_data_creation() {
|
||||
let odf = OdfData::new();
|
||||
assert_eq!(odf.odfion.inodf1.len(), MION);
|
||||
}
|
||||
}
|
||||
@ -202,7 +202,7 @@ C
|
||||
9-19.184,-19.175,-19.170,-19.168,-19.169,-19.171,-19.174,-19.177,
|
||||
A -19.977,-19.756,-19.606,-19.501,-19.425,-19.370,-19.330,
|
||||
A-19.300,-19.278,-19.262,-19.250,-19.241,-19.235,-19.230,-19.227/
|
||||
DATAC10/-20.445,-20.158,-19.958,-19.815,-19.711,-19.633,-19.574,
|
||||
DATA C10/-20.445,-20.158,-19.958,-19.815,-19.711,-19.633,-19.574,
|
||||
1-19.528,-19.493,-19.465,-19.442,-19.425,-19.410,-19.398,-19.389,
|
||||
2 -20.980,-20.625,-20.391,-20.229,-20.110,-20.020,-19.949,
|
||||
2-19.892,-19.846,-19.807,-19.775,-19.748,-19.724,-19.704,-19.687,
|
||||
@ -222,7 +222,7 @@ C
|
||||
9-21.147,-21.099,-21.061,-21.031,-21.006,-20.985,-20.968,-20.954,
|
||||
A -22.969,-22.561,-22.288,-22.092,-21.945,-21.832,-21.743,
|
||||
A-21.672,-21.616,-21.570,-21.533,-21.503,-21.477,-21.457,-21.439/
|
||||
DATAC11/-24.001,-23.527,-23.199,-22.957,-22.772,-22.629,-22.516,
|
||||
DATA C11/-24.001,-23.527,-23.199,-22.957,-22.772,-22.629,-22.516,
|
||||
1-22.427,-22.355,-22.297,-22.250,-22.212,-22.180,-22.153,-22.131,
|
||||
2 -24.233,-23.774,-23.477,-23.273,-23.128,-23.022,-22.943,
|
||||
2-22.883,-22.837,-22.802,-22.774,-22.752,-22.735,-22.721,-22.710,
|
||||
|
||||
@ -202,7 +202,7 @@ C
|
||||
9-17.488,-17.493,-17.499,-17.504,-17.509,-17.514,-17.519,-17.524,
|
||||
A -17.396,-17.403,-17.412,-17.420,-17.429,-17.437,-17.444,
|
||||
A-17.451,-17.458,-17.464,-17.470,-17.476,-17.481,-17.487,-17.492/
|
||||
DATAC10/-17.344,-17.355,-17.366,-17.377,-17.387,-17.396,-17.405,
|
||||
DATA C10/-17.344,-17.355,-17.366,-17.377,-17.387,-17.396,-17.405,
|
||||
1-17.413,-17.420,-17.427,-17.434,-17.440,-17.446,-17.452,-17.458,
|
||||
2 -17.295,-17.307,-17.321,-17.333,-17.345,-17.355,-17.365,
|
||||
2-17.373,-17.382,-17.389,-17.397,-17.404,-17.410,-17.417,-17.423,
|
||||
@ -222,7 +222,7 @@ C
|
||||
9-17.260,-17.270,-17.280,-17.289,-17.298,-17.307,-17.316,-17.325,
|
||||
A -17.193,-17.211,-17.227,-17.241,-17.254,-17.266,-17.277,
|
||||
A-17.288,-17.298,-17.308,-17.317,-17.327,-17.336,-17.345,-17.353/
|
||||
DATAC11/-17.239,-17.256,-17.271,-17.284,-17.297,-17.309,-17.320,
|
||||
DATA C11/-17.239,-17.256,-17.271,-17.284,-17.297,-17.309,-17.320,
|
||||
1-17.330,-17.340,-17.350,-17.359,-17.369,-17.378,-17.387,-17.395,
|
||||
2 -17.299,-17.315,-17.329,-17.342,-17.354,-17.365,-17.376,
|
||||
2-17.386,-17.396,-17.405,-17.415,-17.424,-17.433,-17.442,-17.451,
|
||||
@ -242,7 +242,7 @@ C
|
||||
9-18.235,-18.243,-18.252,-18.260,-18.268,-18.277,-18.285,-18.293,
|
||||
A -18.381,-18.393,-18.403,-18.413,-18.422,-18.430,-18.438,
|
||||
A-18.447,-18.455,-18.463,-18.471,-18.479,-18.487,-18.495,-18.503/
|
||||
DATAC12/-18.625,-18.638,-18.650,-18.660,-18.669,-18.678,-18.687,
|
||||
DATA C12/-18.625,-18.638,-18.650,-18.660,-18.669,-18.678,-18.687,
|
||||
1-18.695,-18.703,-18.711,-18.719,-18.726,-18.734,-18.742,-18.750,
|
||||
2 -18.912,-18.929,-18.943,-18.955,-18.966,-18.975,-18.984,
|
||||
2-18.993,-19.001,-19.008,-19.016,-19.023,-19.031,-19.038,-19.045,
|
||||
@ -262,7 +262,7 @@ C
|
||||
9-21.569,-21.585,-21.600,-21.614,-21.627,-21.640,-21.652,-21.663,
|
||||
A -21.516,-21.549,-21.580,-21.609,-21.635,-21.658,-21.678,
|
||||
A-21.696,-21.713,-21.728,-21.742,-21.755,-21.767,-21.779,-21.790/
|
||||
DATAC13/-21.651,-21.681,-21.711,-21.738,-21.763,-21.785,-21.804,
|
||||
DATA C13/-21.651,-21.681,-21.711,-21.738,-21.763,-21.785,-21.804,
|
||||
1-21.821,-21.837,-21.851,-21.864,-21.876,-21.887,-21.898,-21.908,
|
||||
2 -21.810,-21.831,-21.853,-21.874,-21.893,-21.910,-21.925,
|
||||
2-21.938,-21.950,-21.961,-21.971,-21.980,-21.989,-21.998,-22.006,
|
||||
|
||||
Loading…
Reference in New Issue
Block a user