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Less redundant approach to the DFT wrapper struct #27

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prehner merged 7 commits into from
Apr 8, 2022
Merged

Less redundant approach to the DFT wrapper struct #27

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05c83e3
Less redundant approach to the `DFT` wrapper struct
prehner Apr 8, 2022
6cacdb2
Fix component_index for homo DFT
prehner Apr 8, 2022
5fb68c3
cleanup
prehner Apr 8, 2022
fff69b4
fix m for hetero functionals
prehner Apr 8, 2022
513efd6
new enum `MoleculeShape`
prehner Apr 8, 2022
4c08531
remove m from `FluidParameters`
prehner Apr 8, 2022
2503afe
update changelog
prehner Apr 8, 2022
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fix m for hetero functionals
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@prehner
prehner committed Apr 8, 2022
commit fff69b433966a011d92253410e65c06a81dcbabf
9 changes: 5 additions & 4 deletions src/adsorption/pore.rs
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Expand Up @@ -11,6 +11,7 @@ use ndarray::Axis as Axis_nd;
use ndarray::Zip;
use ndarray_stats::QuantileExt;
use quantity::{QuantityArray, QuantityArray2, QuantityArray4, QuantityScalar};
use std::borrow::Cow;
use std::rc::Rc;

const POTENTIAL_OFFSET: f64 = 2.0;
Expand Down Expand Up @@ -457,10 +458,6 @@ impl Helium {
}

impl HelmholtzEnergyFunctional for Helium {
fn components(&self) -> usize {
1
}

fn contributions(&self) -> &[Box<dyn FunctionalContribution>] {
&[]
}
Expand All @@ -472,6 +469,10 @@ impl HelmholtzEnergyFunctional for Helium {
fn compute_max_density(&self, _: &Array1<f64>) -> f64 {
1.0
}

fn m(&self) -> Cow<Array<f64, Ix1>> {
Cow::Owned(Array1::ones(1))
}
}

impl FluidParameters for Helium {
Expand Down
7 changes: 2 additions & 5 deletions src/functional.rs
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Expand Up @@ -121,9 +121,6 @@ impl<T: HelmholtzEnergyFunctional> EquationOfState for DFT<T> {

/// A general Helmholtz energy functional.
pub trait HelmholtzEnergyFunctional: Sized {
/// Return the number of components of the Helmholtz energy functional.
fn components(&self) -> usize;

/// Return a slice of [FunctionalContribution]s.
fn contributions(&self) -> &[Box<dyn FunctionalContribution>];

Expand Down Expand Up @@ -165,9 +162,9 @@ pub trait HelmholtzEnergyFunctional: Sized {
/// Return the chain length parameter $m$.
///
/// Overwrite this, if the functional describes non-spherical
/// moelcules using a homosegmented approach.
/// molecules using a homosegmented approach.
fn m(&self) -> Cow<Array1<f64>> {
Cow::Owned(Array1::ones(self.components()))
Cow::Owned(Array1::ones(self.component_index().len()))
}

/// Return the component index for every segment.
Expand Down
9 changes: 5 additions & 4 deletions src/fundamental_measure_theory.rs
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Expand Up @@ -7,6 +7,7 @@ use crate::weight_functions::{WeightFunction, WeightFunctionInfo, WeightFunction
use feos_core::EosResult;
use ndarray::*;
use num_dual::DualNum;
use std::borrow::Cow;
use std::f64::consts::PI;
use std::fmt;
use std::rc::Rc;
Expand Down Expand Up @@ -303,10 +304,6 @@ impl FMTFunctional {
}

impl HelmholtzEnergyFunctional for FMTFunctional {
fn components(&self) -> usize {
self.properties.sigma.len()
}

fn contributions(&self) -> &[Box<dyn FunctionalContribution>] {
&self.contributions
}
Expand All @@ -322,6 +319,10 @@ impl HelmholtzEnergyFunctional for FMTFunctional {
fn compute_max_density(&self, moles: &Array1<f64>) -> f64 {
moles.sum() / (moles * &self.properties.sigma).sum() * 1.2
}

fn m(&self) -> Cow<Array1<f64>> {
Cow::Owned(Array1::ones(self.properties.sigma.len()))
}
}

impl PairPotential for FMTFunctional {
Expand Down