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Use Joback as ideal gas model in PcSaftFunctional #25

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prehner merged 1 commit into from
Feb 15, 2022
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Use Joback as ideal gas model in PcSaftFunctional #25

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2 changes: 2 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -5,6 +5,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [Unreleased]
### Added
- `PcSaftFunctional` now always uses `Joback` as ideal gas model if parameters are available. [#25](https://github.com/feos-org/feos-pcsaft/pull/25)

## [0.1.0] - 2022-01-12
### Added
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2 changes: 1 addition & 1 deletion src/dft/hard_chain.rs
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@@ -1,9 +1,9 @@
use crate::parameters::PcSaftParameters;
use feos_core::EosError;
use feos_dft::fundamental_measure_theory::FMTProperties;
use feos_dft::{
FunctionalContributionDual, WeightFunction, WeightFunctionInfo, WeightFunctionShape,
};
use feos_core::EosError;
use ndarray::*;
use num_dual::DualNum;
use std::fmt;
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14 changes: 13 additions & 1 deletion src/dft/mod.rs
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Expand Up @@ -2,8 +2,9 @@ use crate::eos::PcSaftOptions;
use crate::parameters::PcSaftParameters;
use association::AssociationFunctional;
use dispersion::AttractiveFunctional;
use feos_core::joback::Joback;
use feos_core::parameter::Parameter;
use feos_core::MolarWeight;
use feos_core::{IdealGasContribution, MolarWeight};
use feos_dft::adsorption::FluidParameters;
use feos_dft::fundamental_measure_theory::{FMTContribution, FMTProperties, FMTVersion};
use feos_dft::solvation::PairPotential;
Expand All @@ -28,6 +29,7 @@ pub struct PcSaftFunctional {
fmt_version: FMTVersion,
options: PcSaftOptions,
contributions: Vec<Box<dyn FunctionalContribution>>,
joback: Joback,
}

impl PcSaftFunctional {
Expand Down Expand Up @@ -85,11 +87,17 @@ impl PcSaftFunctional {
}
}

let joback = match &parameters.joback_records {
Some(joback_records) => Joback::new(joback_records.clone()),
None => Joback::default(parameters.m.len()),
};

let func = Self {
parameters: parameters.clone(),
fmt_version,
options: saft_options,
contributions,
joback,
};

DFT::new_homosegmented(func, &parameters.m)
Expand All @@ -114,6 +122,10 @@ impl HelmholtzEnergyFunctional for PcSaftFunctional {
fn contributions(&self) -> &[Box<dyn FunctionalContribution>] {
&self.contributions
}

fn ideal_gas(&self) -> &dyn IdealGasContribution {
&self.joback
}
}

impl MolarWeight<SIUnit> for PcSaftFunctional {
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