diff --git a/src/properties/thermo_fit.rs b/src/properties/thermo_fit.rs index 324762b..47e08c2 100644 --- a/src/properties/thermo_fit.rs +++ b/src/properties/thermo_fit.rs @@ -20,3 +20,93 @@ pub struct SpeciesElement { pub element: String, pub count: f64, } + +impl ThermoPolynomial { + /// Calculate using eq 4.9 from reference paper + /// NOTE: This is normalized and unitless + pub fn cp_over_r(self, temp: f64) -> f64 { + let inv_temp = 1.0 / temp; + self.a[0] * inv_temp * inv_temp + + self.a[1] * inv_temp + + self.a[2] + + self.a[3] * temp + + self.a[4] * temp * temp + + self.a[5] * temp * temp * temp + + self.a[6] * temp * temp * temp * temp + } + /// Calculate using eq 4.10 from reference paper + /// NOTE: This is normalized and unitless + pub fn h_over_rt(self, temp: f64) -> f64 { + let inv_temp = 1.0 / temp; + -self.a[0] * inv_temp * inv_temp + + self.a[1] * inv_temp * inv_temp.ln() + + self.a[2] + + self.a[3] * temp / 2.0 + + self.a[4] * temp * temp / 3.0 + + self.a[5] * temp * temp * temp / 4.0 + + self.a[6] * temp * temp * temp * temp / 5.0 + + self.a[7] * inv_temp + } + /// Calculate using eq 4.11 from reference paper + /// NOTE: This is normalized and unitless + pub fn s_over_r(self, temp: f64) -> f64 { + let inv_temp = 1.0 / temp; + -self.a[0] * inv_temp * inv_temp - self.a[1] * inv_temp + + self.a[2] * temp.ln() + + self.a[3] * temp + + self.a[4] * temp * temp / 2.0 + + self.a[5] * temp * temp * temp / 3.0 + + self.a[6] * temp * temp * temp * temp / 4.0 + + self.a[8] + } +} + +#[cfg(test)] +mod test { + use crate::assert_delta; + use super::ThermoPolynomial; + + fn poly(a: Vec) -> ThermoPolynomial { + ThermoPolynomial { a, temp_range: (0.0, 0.0) } + } + + #[test] + fn test_cp_over_r() { + // At T=1: a[0]/T^2 + a[1]/T + a[2] + a[3]*T + a[4]*T^2 + a[5]*T^3 + a[6]*T^4 + // = 1 + 2 + 3 + 4 + 5 + 6 + 7 = 28 + let result = poly(vec![1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0]).cp_over_r(1.0); + assert_delta!(result, 28.0, 1e-10); + + // At T=2: 4/4 + 2/2 + 1 + 2*2 + 1*4 + 1*8 + 1*16 = 35 + let result = poly(vec![4.0, 2.0, 1.0, 2.0, 1.0, 1.0, 1.0]).cp_over_r(2.0); + assert_delta!(result, 35.0, 1e-10); + } + + #[test] + fn test_h_over_rt() { + // At T=1: ln(1/T)=0, so the a[1] term vanishes + // -a[0] + 0 + a[2] + a[3]/2 + a[4]/3 + a[5]/4 + a[6]/5 + a[7] + // = -1 + 0 + 3 + 12/2 + 9/3 + 8/4 + 5/5 + 8 = -1+3+6+3+2+1+8 = 22 + let result = poly(vec![1.0, 2.0, 3.0, 12.0, 9.0, 8.0, 5.0, 8.0]).h_over_rt(1.0); + assert_delta!(result, 22.0, 1e-10); + + // At T=2: a[1]=0 so log term vanishes; a[4..6]=0 to avoid fractions + // -4/4 + 0 + 3 + 4*2/2 + 0 + 0 + 0 + 2/2 = -1+3+4+1 = 7 + let result = poly(vec![4.0, 0.0, 3.0, 4.0, 0.0, 0.0, 0.0, 2.0]).h_over_rt(2.0); + assert_delta!(result, 7.0, 1e-10); + } + + #[test] + fn test_s_over_r() { + // At T=1: ln(T)=0, so a[2] term vanishes + // -a[0] - a[1] + 0 + a[3] + a[4]/2 + a[5]/3 + a[6]/4 + a[8] + // = -1-2+0+4+6/2+12/3+8/4+5 = -1-2+4+3+4+2+5 = 15 + let result = poly(vec![1.0, 2.0, 3.0, 4.0, 6.0, 12.0, 8.0, 0.0, 5.0]).s_over_r(1.0); + assert_delta!(result, 15.0, 1e-10); + + // At T=2: a[2]=0 so log term vanishes; a[5..6]=0 to avoid fractions + // -4/4 - 2/2 + 0 + 2*2 + 2*4/2 + 0 + 0 + 3 = -1-1+4+4+3 = 9 + let result = poly(vec![4.0, 2.0, 0.0, 2.0, 2.0, 0.0, 0.0, 0.0, 3.0]).s_over_r(2.0); + assert_delta!(result, 9.0, 1e-10); + } +}