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Merged
g-bauer merged 15 commits into from
May 10, 2022
Merged

Impl enum #11

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e524356
Started implementation of enum for equation of state object
g-bauer Mar 21, 2022
d3e5ced
Import cleanup
g-bauer Mar 22, 2022
36d26da
Added PeTS equation of state
g-bauer Mar 22, 2022
485eeef
Added DFT, restructured package modules
g-bauer Apr 8, 2022
3d54532
Fixed name for PeTS python constructor
g-bauer Apr 8, 2022
3b64710
Update dependencies and cleanup
g-bauer Apr 8, 2022
db081e1
Remove 'm' method from FluidParameters trait
g-bauer Apr 8, 2022
cb974ec
Added FMT functional
g-bauer Apr 8, 2022
c5605ff
Update dependencies to github
g-bauer Apr 8, 2022
47515c0
Renamed python dft struct to HelmholtzEnergyFunctional
g-bauer Apr 9, 2022
d4818dc
Add the gc PC-SAFT eos and functional (#12)
prehner Apr 25, 2022
4228962
example for the gc-pcsaft functional including necessary fixes to mak…
prehner Apr 25, 2022
1f10901
fixed documentation, added estimator
g-bauer Apr 28, 2022
5bffe4b
add estimator macro call for entropy scaling
g-bauer May 5, 2022
7fe2b92
added uv-theory
g-bauer May 10, 2022
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Update dependencies and cleanup
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@g-bauer
g-bauer committed Apr 8, 2022
commit 3b64710539864183777b3e834c86d969a111f956
5 changes: 2 additions & 3 deletions Cargo.lock
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6 changes: 3 additions & 3 deletions Cargo.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -18,9 +18,9 @@ crate-type = ["cdylib"]
[dependencies]
quantity = { version = "0.5", features = ["python"] }
feos-core = { git = "https://github.com/feos-org/feos-core", features = ["python"] }
feos-dft = { git = "https://github.com/feos-org/feos-dft", features = ["python"], branch = "v0.2.0" }
feos-pcsaft = { git = "https://github.com/feos-org/feos-pcsaft", features = ["python"] }
feos-pets = { git = "https://github.com/feos-org/feos-pets", features = ["python"] }
feos-dft = { git = "https://github.com/feos-org/feos-dft", features = ["python"], branch = "new_dft_struct" }
feos-pcsaft = { git = "https://github.com/feos-org/feos-pcsaft", features = ["python"], branch = "new_dft_struct" }
feos-pets = { path = "../feos-pets", features = ["python"] }
numpy = { version = "0.16" }
ndarray = { version = "0.15", features=["approx"] }

Expand Down
49 changes: 25 additions & 24 deletions src/dft.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -24,29 +24,34 @@ pub enum FunctionalVariant {
PetsFunctional(PetsFunctional),
}

impl From<DFT<PcSaftFunctional>> for FunctionalVariant {
fn from(f: DFT<PcSaftFunctional>) -> Self {
Self::PcSaftFunctional(f.functional)
impl From<PcSaftFunctional> for FunctionalVariant {
fn from(f: PcSaftFunctional) -> Self {
Self::PcSaftFunctional(f)
}
}

impl From<DFT<PetsFunctional>> for FunctionalVariant {
fn from(f: DFT<PetsFunctional>) -> Self {
Self::PetsFunctional(f.functional)
impl From<PetsFunctional> for FunctionalVariant {
fn from(f: PetsFunctional) -> Self {
Self::PetsFunctional(f)
}
}

impl HelmholtzEnergyFunctional for FunctionalVariant {
fn subset(&self, component_list: &[usize]) -> DFT<Self> {
match self {
FunctionalVariant::PcSaftFunctional(functional) => DFT::new_homosegmented(
functional.subset(component_list).into(),
&functional.parameters.m,
),
FunctionalVariant::PetsFunctional(functional) => DFT::new_homosegmented(
functional.subset(component_list).into(),
&Array1::<f64>::ones(functional.parameters.sigma.len()),
),
FunctionalVariant::PcSaftFunctional(functional) => {
functional.subset(component_list).into()
}
FunctionalVariant::PetsFunctional(functional) => {
functional.subset(component_list).into()
}
}
}

fn molecule_shape(&self) -> MoleculeShape {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.molecule_shape(),
FunctionalVariant::PetsFunctional(functional) => functional.molecule_shape(),
}
}

Expand Down Expand Up @@ -100,8 +105,8 @@ impl FluidParameters for FunctionalVariant {

fn m(&self) -> Array1<f64> {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.m(),
FunctionalVariant::PetsFunctional(functional) => functional.m(),
FunctionalVariant::PcSaftFunctional(functional) => FluidParameters::m(functional),
FunctionalVariant::PetsFunctional(functional) => FluidParameters::m(functional),
}
}
}
Expand Down Expand Up @@ -166,11 +171,9 @@ impl PyFunctional {
tol_cross_assoc,
dq_variant: dq_variant.into(),
};
let m = parameters.0.m.clone();
Self(Rc::new(DFT::new_homosegmented(
Self(Rc::new(
PcSaftFunctional::with_options(parameters.0, fmt_version, options).into(),
&m,
)))
))
}

/// PeTS Helmholtz energy functional without simplifications
Expand All @@ -193,11 +196,9 @@ impl PyFunctional {
#[pyo3(text_signature = "(parameters, fmt_version, max_eta)")]
fn pets(parameters: PyPetsParameters, fmt_version: FMTVersion, max_eta: f64) -> Self {
let options = PetsOptions { max_eta };
let m = Array1::<f64>::ones(parameters.0.sigma.len());
Self(Rc::new(DFT::new_homosegmented(
Self(Rc::new(
PetsFunctional::with_options(parameters.0, fmt_version, options).into(),
&m,
)))
))
}
}

Expand Down