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Merged
g-bauer merged 4 commits into from
Jan 23, 2026
Merged

Explicit parsing of fields of binary parameters #334

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54bc179
Explicit parsing of fields of binary parameters to provide helpful er…
g-bauer Jan 22, 2026
88c0ba5
Added test for PR-parsing from JSON, added Python binding tests to GH…
g-bauer Jan 23, 2026
1d99d98
Added changelog entries
g-bauer Jan 23, 2026
a7bba04
Small modification to changelog
g-bauer Jan 23, 2026
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17 changes: 15 additions & 2 deletions crates/feos-core/src/cubic.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -36,8 +36,21 @@ impl PengRobinsonRecord {
}
}

/// Peng-Robinson binary interaction parameters.
#[derive(Serialize, Deserialize, Clone, Copy, Default, Debug)]
pub struct PengRobinsonBinaryRecord {
/// Binary interaction parameter
pub k_ij: f64,
}

impl PengRobinsonBinaryRecord {
pub fn new(k_ij: f64) -> Self {
Self { k_ij }
}
}

/// Peng-Robinson parameters for one ore more substances.
pub type PengRobinsonParameters = Parameters<PengRobinsonRecord, f64, ()>;
pub type PengRobinsonParameters = Parameters<PengRobinsonRecord, PengRobinsonBinaryRecord, ()>;

impl PengRobinsonParameters {
/// Build a simple parameter set without binary interaction parameters.
Expand Down Expand Up @@ -87,7 +100,7 @@ impl PengRobinson {
/// Create a new equation of state from a set of parameters.
pub fn new(parameters: PengRobinsonParameters) -> Self {
let [tc, pc, ac] = parameters.collate(|r| [r.tc, r.pc, r.acentric_factor]);
let [k_ij] = parameters.collate_binary(|&br| [br]);
let [k_ij] = parameters.collate_binary(|&br| [br.k_ij]);

let a = 0.45724 * KB_A3 * tc.component_mul(&tc).component_div(&pc);
let b = 0.07780 * KB_A3 * &tc.component_div(&pc);
Expand Down
2 changes: 1 addition & 1 deletion py-feos/pyproject.toml
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Expand Up @@ -19,4 +19,4 @@ requires = ["maturin>=1.0,<2.0"]
build-backend = "maturin"

[tool.maturin]
features = ["all_models"]
features = ["all_models"]
26 changes: 25 additions & 1 deletion py-feos/src/parameter/mod.rs
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Expand Up @@ -44,7 +44,31 @@ impl PyParameters {
let binary_records = self
.binary_records
.into_iter()
.map(|r| Ok(serde_json::from_value(serde_json::to_value(r)?)?))
.map(|r| {
// Explicitly parse model record
// Needed for returning error if parsing fails instead of returning None
let model_record = match r.model_record {
Some(v) => Some(serde_json::from_value::<B>(v)?),
None => None,
};

let association_sites = r
.association_sites
.into_iter()
.map(|site| {
Ok(serde_json::from_value::<BinaryAssociationRecord<A>>(
serde_json::to_value(site)?,
)?)
})
.collect::<Result<Vec<_>, PyFeosError>>()?;

Ok(BinaryRecord {
id1: r.id1,
id2: r.id2,
model_record,
association_sites,
})
})
.collect::<Result<_, PyFeosError>>()?;
Ok(Parameters::new(pure_records, binary_records).map_err(PyFeosError::from)?)
}
Expand Down