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Fixes for changes in feos-dft #35

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prehner merged 6 commits into from
Apr 8, 2022
Merged

Fixes for changes in feos-dft #35

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23a1b62
Fixes for changes in feos-dft
prehner Apr 8, 2022
ce38f79
another fix
prehner Apr 8, 2022
d5b8d6a
and another one
prehner Apr 8, 2022
f015c43
and another one
prehner Apr 8, 2022
b9614a3
and another one
prehner Apr 8, 2022
41981e2
update dependencies
prehner Apr 8, 2022
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17 changes: 8 additions & 9 deletions src/dft/mod.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ use feos_core::{IdealGasContribution, MolarWeight};
use feos_dft::adsorption::FluidParameters;
use feos_dft::fundamental_measure_theory::{FMTContribution, FMTProperties, FMTVersion};
use feos_dft::solvation::PairPotential;
use feos_dft::{FunctionalContribution, HelmholtzEnergyFunctional, DFT};
use feos_dft::{FunctionalContribution, HelmholtzEnergyFunctional, MoleculeShape, DFT};
use hard_chain::ChainFunctional;
use ndarray::{Array, Array1, Array2};
use num_dual::DualNum;
Expand Down Expand Up @@ -92,15 +92,14 @@ impl PcSaftFunctional {
None => Joback::default(parameters.m.len()),
};

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

DFT::new_homosegmented(func, &parameters.m)
})
.into()
}
}

Expand All @@ -126,6 +125,10 @@ impl HelmholtzEnergyFunctional for PcSaftFunctional {
fn ideal_gas(&self) -> &dyn IdealGasContribution {
&self.joback
}

fn molecule_shape(&self) -> MoleculeShape {
MoleculeShape::NonSpherical(&self.parameters.m)
}
}

impl MolarWeight<SIUnit> for PcSaftFunctional {
Expand Down Expand Up @@ -156,10 +159,6 @@ impl FluidParameters for PcSaftFunctional {
fn sigma_ff(&self) -> &Array1<f64> {
&self.parameters.sigma
}

fn m(&self) -> Array1<f64> {
self.parameters.m.clone()
}
}

impl PairPotential for PcSaftFunctional {
Expand Down