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Update crate according to changes in feos-core #4

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prehner merged 1 commit into from
Dec 2, 2021
Merged

Update crate according to changes in feos-core #4

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11 changes: 5 additions & 6 deletions src/dft/mod.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@ use crate::eos::PcSaftOptions;
use crate::parameters::PcSaftParameters;
use association::AssociationFunctional;
use dispersion::AttractiveFunctional;
use feos_core::parameter::Parameter;
use feos_core::MolarWeight;
use feos_dft::adsorption::FluidParameters;
use feos_dft::fundamental_measure_theory::{FMTContribution, FMTProperties, FMTVersion};
Expand Down Expand Up @@ -30,21 +31,19 @@ pub struct PcSaftFunctional {
}

impl PcSaftFunctional {
pub fn new(parameters: PcSaftParameters) -> DFT<Self> {
pub fn new(parameters: Rc<PcSaftParameters>) -> DFT<Self> {
Self::new_with_options(parameters, FMTVersion::WhiteBear, PcSaftOptions::default())
}

pub fn new_full(parameters: PcSaftParameters, fmt_version: FMTVersion) -> DFT<Self> {
pub fn new_full(parameters: Rc<PcSaftParameters>, fmt_version: FMTVersion) -> DFT<Self> {
Self::new_with_options(parameters, fmt_version, PcSaftOptions::default())
}

fn new_with_options(
parameters: PcSaftParameters,
parameters: Rc<PcSaftParameters>,
fmt_version: FMTVersion,
saft_options: PcSaftOptions,
) -> DFT<Self> {
let parameters = Rc::new(parameters);

let mut contributions: Vec<Box<dyn FunctionalContribution>> = Vec::with_capacity(4);

if matches!(
Expand Down Expand Up @@ -100,7 +99,7 @@ impl PcSaftFunctional {
impl HelmholtzEnergyFunctional for PcSaftFunctional {
fn subset(&self, component_list: &[usize]) -> DFT<Self> {
Self::new_with_options(
self.parameters.subset(component_list),
Rc::new(self.parameters.subset(component_list)),
self.fmt_version,
self.options,
)
Expand Down
2 changes: 0 additions & 2 deletions src/eos/association.rs
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Expand Up @@ -7,12 +7,10 @@ use std::f64::consts::{FRAC_PI_3, PI};
use std::fmt;
use std::rc::Rc;

#[derive(Debug, Clone)]
pub struct Association {
pub parameters: Rc<PcSaftParameters>,
}

#[derive(Debug, Clone)]
pub struct CrossAssociation {
pub parameters: Rc<PcSaftParameters>,
pub max_iter: usize,
Expand Down
9 changes: 4 additions & 5 deletions src/eos/dispersion.rs
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Expand Up @@ -60,7 +60,6 @@ pub const B2: [f64; 7] = [
-29.66690558514725,
];

#[derive(Debug, Clone)]
pub struct Dispersion {
pub parameters: Rc<PcSaftParameters>,
}
Expand Down Expand Up @@ -132,7 +131,7 @@ mod tests {
#[test]
fn helmholtz_energy() {
let disp = Dispersion {
parameters: Rc::new(propane_parameters()),
parameters: propane_parameters(),
};
let t = 250.0;
let v = 1000.0;
Expand All @@ -145,13 +144,13 @@ mod tests {
#[test]
fn mix() {
let c1 = Dispersion {
parameters: Rc::new(propane_parameters()),
parameters: propane_parameters(),
};
let c2 = Dispersion {
parameters: Rc::new(butane_parameters()),
parameters: butane_parameters(),
};
let c12 = Dispersion {
parameters: Rc::new(propane_butane_parameters()),
parameters: propane_butane_parameters(),
};
let t = 250.0;
let v = 2.5e28;
Expand Down
9 changes: 4 additions & 5 deletions src/eos/hard_chain.rs
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Expand Up @@ -6,7 +6,6 @@ use num_dual::*;
use std::fmt;
use std::rc::Rc;

#[derive(Debug, Clone)]
pub struct HardChain {
pub parameters: Rc<PcSaftParameters>,
}
Expand Down Expand Up @@ -45,7 +44,7 @@ mod tests {
#[test]
fn helmholtz_energy() {
let hc = HardChain {
parameters: Rc::new(propane_parameters()),
parameters: propane_parameters(),
};
let t = 250.0;
let v = 1000.0;
Expand All @@ -58,13 +57,13 @@ mod tests {
#[test]
fn mix() {
let c1 = HardChain {
parameters: Rc::new(propane_parameters()),
parameters: propane_parameters(),
};
let c2 = HardChain {
parameters: Rc::new(butane_parameters()),
parameters: butane_parameters(),
};
let c12 = HardChain {
parameters: Rc::new(propane_butane_parameters()),
parameters: propane_butane_parameters(),
};
let t = 250.0;
let v = 2.5e28;
Expand Down
9 changes: 4 additions & 5 deletions src/eos/hard_sphere.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,6 @@ impl PcSaftParameters {
}
}

#[derive(Debug, Clone)]
pub struct HardSphere {
pub parameters: Rc<PcSaftParameters>,
}
Expand Down Expand Up @@ -76,7 +75,7 @@ mod tests {
#[test]
fn helmholtz_energy() {
let hs = HardSphere {
parameters: Rc::new(propane_parameters()),
parameters: propane_parameters(),
};
let t = 250.0;
let v = 1000.0;
Expand All @@ -89,13 +88,13 @@ mod tests {
#[test]
fn mix() {
let c1 = HardSphere {
parameters: Rc::new(propane_parameters()),
parameters: propane_parameters(),
};
let c2 = HardSphere {
parameters: Rc::new(butane_parameters()),
parameters: butane_parameters(),
};
let c12 = HardSphere {
parameters: Rc::new(propane_butane_parameters()),
parameters: propane_butane_parameters(),
};
let t = 250.0;
let v = 2.5e28;
Expand Down
21 changes: 7 additions & 14 deletions src/eos/mod.rs
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Original file line number Diff line number Diff line change
@@ -1,5 +1,6 @@
use crate::parameters::PcSaftParameters;
use feos_core::joback::Joback;
use feos_core::parameter::Parameter;
use feos_core::{
Contributions, EntropyScaling, EosError, EosResult, EosUnit, EquationOfState, HelmholtzEnergy,
IdealGasContribution, MolarWeight, State,
Expand Down Expand Up @@ -53,12 +54,11 @@ pub struct PcSaft {
}

impl PcSaft {
pub fn new(parameters: PcSaftParameters) -> Self {
pub fn new(parameters: Rc<PcSaftParameters>) -> Self {
Self::with_options(parameters, PcSaftOptions::default())
}

pub fn with_options(parameters: PcSaftParameters, options: PcSaftOptions) -> Self {
let parameters = Rc::new(parameters);
pub fn with_options(parameters: Rc<PcSaftParameters>, options: PcSaftOptions) -> Self {
let mut contributions: Vec<Box<dyn HelmholtzEnergy>> = Vec::with_capacity(7);
contributions.push(Box::new(HardSphere {
parameters: parameters.clone(),
Expand Down Expand Up @@ -117,17 +117,10 @@ impl EquationOfState for PcSaft {
}

fn subset(&self, component_list: &[usize]) -> Self {
Self::with_options(self.parameters.subset(component_list), self.options)
// match &self.ideal_gas {
// IdealGasContributions::QSPR(_) => {
// Self::with_options(self.parameters.subset(component_list), self.options, None)
// }
// IdealGasContributions::Joback(joback) => Self::with_options(
// self.parameters.subset(component_list),
// self.options,
// Some(joback.parameters.subset(component_list)),
// ),
// }
Self::with_options(
Rc::new(self.parameters.subset(component_list)),
self.options,
)
}

fn compute_max_density(&self, moles: &Array1<f64>) -> f64 {
Expand Down
5 changes: 1 addition & 4 deletions src/eos/polar.rs
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Expand Up @@ -181,7 +181,6 @@ fn triplet_integral_ijk_dq<D: DualNum<f64>>(mijk: f64, eta: D, c: &[[f64; 2]]) -
.sum()
}

#[derive(Debug, Clone)]
pub struct Dipole {
pub parameters: Rc<PcSaftParameters>,
}
Expand Down Expand Up @@ -278,7 +277,6 @@ impl fmt::Display for Dipole {
}
}

#[derive(Debug, Clone)]
pub struct Quadrupole {
pub parameters: Rc<PcSaftParameters>,
}
Expand Down Expand Up @@ -376,13 +374,12 @@ impl fmt::Display for Quadrupole {
}
}

#[derive(Debug, Clone)]
#[derive(Clone, Copy)]
pub enum DQVariants {
DQ35,
DQ44,
}

#[derive(Debug, Clone)]
pub struct DipoleQuadrupole {
pub parameters: Rc<PcSaftParameters>,
pub variant: DQVariants,
Expand Down
1 change: 0 additions & 1 deletion src/eos/qspr.rs
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Expand Up @@ -63,7 +63,6 @@ const AP_400: [f64; 6] = [
-12669.4196622924,
];

#[derive(Debug)]
#[allow(clippy::upper_case_acronyms)]
pub struct QSPR {
pub parameters: Rc<PcSaftParameters>,
Expand Down
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