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Merged
prehner merged 17 commits into from
Jun 20, 2025
Merged

Allow multiple association sites per molecule #233

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4bbe0bf
Allow multiple association sites per molecule in PC-SAFT
prehner Apr 25, 2025
4229791
adjust other models
prehner Apr 30, 2025
d501f13
thank god for unit tests
prehner Apr 30, 2025
692a754
Handle association outside of individual models
prehner May 9, 2025
3c94591
cleanup
prehner May 9, 2025
39cdc7f
Parameter struct without changes to pcsaft
prehner May 25, 2025
d692d8d
Fully implemented new parameter struct
prehner Jun 12, 2025
21bf6a8
remove all_models from default features
prehner Jun 12, 2025
cdaa96d
Python wheel online!
prehner Jun 13, 2025
bbb744c
everything compiling
prehner Jun 16, 2025
32e1016
convert some panics into errors
prehner Jun 16, 2025
613871b
Update parameter files
prehner Jun 16, 2025
21e1507
revive some tests
prehner Jun 16, 2025
3d3cf85
Fix in association
prehner Jun 17, 2025
9b7a1c7
Fix association DFT
prehner Jun 18, 2025
6a8baca
small refactors and updated example notebooks
prehner Jun 20, 2025
aee477d
rename ParametersHetero
prehner Jun 20, 2025
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rename ParametersHetero
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@prehner
prehner committed Jun 20, 2025
commit aee477d5f4ba8ffcbcf54adef214119715ced96f
11 changes: 5 additions & 6 deletions crates/feos-core/src/parameter/mod.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -78,7 +78,7 @@ impl<B, C> BinaryParameters<B, C> {
}
}

pub struct ParametersBase<P, B, A, Bo, C> {
pub struct GcParameters<P, B, A, Bo, C> {
pub pure: Vec<PureParameters<P, C>>,
pub binary: Vec<BinaryParameters<B, ()>>,
pub bonds: Vec<BinaryParameters<Bo, C>>,
Expand All @@ -87,11 +87,10 @@ pub struct ParametersBase<P, B, A, Bo, C> {
pub molar_weight: MolarWeight<Array1<f64>>,
}

pub type Parameters<P, B, A> = ParametersBase<P, B, A, (), ()>;
pub type ParametersHetero<P, B, A, Bo, C> = ParametersBase<P, B, A, Bo, C>;
pub type Parameters<P, B, A> = GcParameters<P, B, A, (), ()>;
pub type IdealGasParameters<I> = Parameters<I, (), ()>;

impl<P: Clone, B: Clone, A: Clone, Bo: Clone, C: Clone> ParametersBase<P, B, A, Bo, C> {
impl<P: Clone, B: Clone, A: Clone, Bo: Clone, C: Clone> GcParameters<P, B, A, Bo, C> {
/// Return a parameter set containing the subset of components specified in `component_list`.
///
/// # Panics
Expand Down Expand Up @@ -474,14 +473,14 @@ impl<P: Clone, B: Clone, A: Clone> Parameters<P, B, A> {
}
}

impl<P, B, A, Bo> ParametersHetero<P, B, A, Bo, f64> {
impl<P, B, A, Bo> GcParameters<P, B, A, Bo, f64> {
pub fn segment_counts(&self) -> Array1<f64> {
self.pure.iter().map(|pr| pr.count).collect()
}
}

impl<P: Clone, B: Clone, A: Clone, Bo: Clone, C: GroupCount + Default>
ParametersHetero<P, B, A, Bo, C>
GcParameters<P, B, A, Bo, C>
{
pub fn from_segments_hetero(
chemical_records: Vec<ChemicalRecord>,
Expand Down
2 changes: 1 addition & 1 deletion crates/feos/src/association/dft.rs
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Expand Up @@ -17,7 +17,7 @@ pub struct AssociationFunctional<'a, A: AssociationStrength> {
impl<'a, A: AssociationStrength> AssociationFunctional<'a, A> {
pub fn new<P, B, Bo, C>(
model: &'a A,
parameters: &'a ParametersBase<P, B, A::Record, Bo, C>,
parameters: &'a GcParameters<P, B, A::Record, Bo, C>,
association: &'a Option<Association<A>>,
) -> Option<Self> {
association.as_ref().map(|a| Self {
Expand Down
6 changes: 3 additions & 3 deletions crates/feos/src/association/mod.rs
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Expand Up @@ -3,7 +3,7 @@
use std::collections::HashMap;

use crate::hard_sphere::HardSphereProperties;
use feos_core::parameter::{AssociationParameters, ParametersBase};
use feos_core::parameter::{AssociationParameters, GcParameters};
use feos_core::{FeosError, FeosResult, StateHD};
use ndarray::*;
use num_dual::linalg::{LU, norm};
Expand Down Expand Up @@ -47,7 +47,7 @@ pub struct Association<A: AssociationStrength> {

impl<A: AssociationStrength> Association<A> {
pub fn new<B, Bo, C>(
parameters: &ParametersBase<A::Pure, B, A::Record, Bo, C>,
parameters: &GcParameters<A::Pure, B, A::Record, Bo, C>,
max_iter: usize,
tol: f64,
) -> FeosResult<Option<Self>> {
Expand Down Expand Up @@ -112,7 +112,7 @@ impl<A: AssociationStrength> Association<A> {
}

pub fn new_cross_association<B, Bo, C>(
parameters: &ParametersBase<A::Pure, B, A::Record, Bo, C>,
parameters: &GcParameters<A::Pure, B, A::Record, Bo, C>,
max_iter: usize,
tol: f64,
) -> FeosResult<Option<Self>> {
Expand Down
4 changes: 2 additions & 2 deletions crates/feos/src/gc_pcsaft/record.rs
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@@ -1,4 +1,4 @@
use feos_core::parameter::ParametersHetero;
use feos_core::parameter::GcParameters;
use num_traits::Zero;
use serde::{Deserialize, Serialize};

Expand Down Expand Up @@ -51,4 +51,4 @@ impl GcPcSaftAssociationRecord {

/// Parameter set required for the gc-PC-SAFT equation of state.
pub type GcPcSaftParameters<C> =
ParametersHetero<GcPcSaftRecord, f64, GcPcSaftAssociationRecord, (), C>;
GcParameters<GcPcSaftRecord, f64, GcPcSaftAssociationRecord, (), C>;
4 changes: 2 additions & 2 deletions py-feos/src/parameter/mod.rs
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Expand Up @@ -540,7 +540,7 @@ impl PyGcParameters {

pub fn try_convert_heterosegmented<P, B, A, C: GroupCount + Default>(
self,
) -> PyResult<ParametersHetero<P, B, A, (), C>>
) -> PyResult<GcParameters<P, B, A, (), C>>
where
for<'de> P: Deserialize<'de> + Clone,
for<'de> B: Deserialize<'de> + Clone,
Expand All @@ -559,7 +559,7 @@ impl PyGcParameters {
.collect::<Result<Vec<_>, PyFeosError>>()
})
.transpose()?;
Ok(ParametersBase::<P, B, A, (), C>::from_segments_hetero(
Ok(GcParameters::<P, B, A, (), C>::from_segments_hetero(
self.chemical_records,
&segment_records,
binary_segment_records.as_deref(),
Expand Down