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Revised association contribution #150

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Merged
prehner merged 7 commits into from
Apr 14, 2023
Merged

Revised association contribution #150

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a2712a8
More generic association models
prehner Mar 22, 2023
c853858
Rewrite association contribution to be more generic
prehner Mar 24, 2023
8b3e474
Michael L. Michelsen to the rescue once again
prehner Mar 25, 2023
bbd54eb
Add hard-sphere theory guide
prehner Apr 3, 2023
acb5b35
update parameter files
prehner Apr 3, 2023
fba05c2
cleanup
prehner Apr 3, 2023
b440144
add changelog
prehner Apr 14, 2023
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cleanup
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@prehner
prehner committed Apr 3, 2023
commit fba05c232e482e552f143ef195fe04e49ac528ef
28 changes: 0 additions & 28 deletions src/pcsaft/parameters.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,6 @@ use feos_core::parameter::{
};
use ndarray::{Array, Array1, Array2};
use num_dual::DualNum;
use num_traits::Zero;
use quantity::si::{JOULE, KB, KELVIN};
use serde::{Deserialize, Serialize};
use std::collections::HashMap;
Expand Down Expand Up @@ -517,33 +516,6 @@ impl PcSaftParameters {
}
}

impl std::fmt::Display for PcSaftParameters {
fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
write!(f, "PcSaftParameters(")?;
write!(f, "\n\tmolarweight={}", self.molarweight)?;
write!(f, "\n\tm={}", self.m)?;
write!(f, "\n\tsigma={}", self.sigma)?;
write!(f, "\n\tepsilon_k={}", self.epsilon_k)?;
if !self.dipole_comp.is_empty() {
write!(f, "\n\tmu={}", self.mu)?;
}
if !self.quadpole_comp.is_empty() {
write!(f, "\n\tq={}", self.q)?;
}
// if !self.association.is_empty() {
// write!(f, "\n\tassociating={}", self.association.assoc_comp)?;
// write!(f, "\n\tkappa_ab={}", self.association.kappa_ab)?;
// write!(f, "\n\tepsilon_k_ab={}", self.association.epsilon_k_ab)?;
// write!(f, "\n\tna={}", self.association.na)?;
// write!(f, "\n\tnb={}", self.association.nb)?;
// }
if !self.k_ij.iter().all(|k| k.is_zero()) {
write!(f, "\n\tk_ij=\n{}", self.k_ij)?;
}
write!(f, "\n)")
}
}

#[cfg(test)]
pub mod utils {
use super::*;
Expand Down
4 changes: 0 additions & 4 deletions src/pcsaft/python.rs
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Expand Up @@ -179,10 +179,6 @@ impl PyPcSaftParameters {
fn _repr_markdown_(&self) -> String {
self.0.to_markdown()
}

fn __repr__(&self) -> PyResult<String> {
Ok(self.0.to_string())
}
}

#[pymodule]
Expand Down
26 changes: 0 additions & 26 deletions tests/gc_pcsaft/dft.rs
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Expand Up @@ -135,35 +135,9 @@ fn test_bulk_association() -> Result<(), Box<dyn Error>> {
let state_func = State::new_nvt(&func, t, v, &n)?;
let p_eos = state_eos.pressure_contributions();
let p_func = state_func.pressure_contributions();
// println!(
// "Equation of state:
// \tcomps: {}
// \tkappa_ab: {}
// \tepsilon_k_ab: {}
// \tna: {}
// \tnb: {}",
// eos_parameters.association.assoc_comp,
// eos_parameters.association.kappa_ab,
// eos_parameters.association.epsilon_k_ab,
// eos_parameters.association.na,
// eos_parameters.association.nb,
// );
for (s, x) in &p_eos {
println!("{s:18}: {x:21.16}");
}
// println!(
// "\nHelmholtz energy functional:
// \tcomps: {}
// \tkappa_ab: {}
// \tepsilon_k_ab: {}
// \tna: {}
// \tnb: {}",
// func_parameters.association.assoc_comp,
// func_parameters.association.kappa_ab,
// func_parameters.association.epsilon_k_ab,
// func_parameters.association.na,
// func_parameters.association.nb,
// );
for (s, x) in &p_func {
println!("{s:26}: {x:21.16}");
}
Expand Down