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Common association implementation for different SAFT models #239

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Merged
prehner merged 7 commits into from
Apr 19, 2024
Merged

Common association implementation for different SAFT models #239

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70cc640
Common association implementation for different SAFT models
prehner Apr 17, 2024
a3a51eb
more generic association implementation
prehner Apr 17, 2024
7ef046f
major refactor
prehner Apr 17, 2024
f9cda7e
Require kappa_ab and epsilon_k_ab
prehner Apr 18, 2024
d6a9229
fix epcsaft
prehner Apr 19, 2024
c4c7057
fix wheels
prehner Apr 19, 2024
7f4b58a
fix docs and remove mu an q from epcsaft
prehner Apr 19, 2024
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Require kappa_ab and epsilon_k_ab
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@prehner
prehner committed Apr 19, 2024
commit f9cda7e3dac7021bcd8195b2c8ee9196313b76a4
33 changes: 11 additions & 22 deletions src/pcsaft/parameters.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -247,24 +247,17 @@ impl PcSaftRecord {
diffusion: Option<[f64; 5]>,
thermal_conductivity: Option<[f64; 4]>,
) -> PcSaftRecord {
let association_record = if kappa_ab.is_none()
&& epsilon_k_ab.is_none()
&& na.is_none()
&& nb.is_none()
&& nc.is_none()
{
None
} else {
Some(AssociationRecord::new(
PcSaftAssociationRecord::new(
kappa_ab.unwrap_or_default(),
epsilon_k_ab.unwrap_or_default(),
),
na.unwrap_or_default(),
nb.unwrap_or_default(),
nc.unwrap_or_default(),
))
};
let association_record =
if let (Some(kappa_ab), Some(epsilon_k_ab)) = (kappa_ab, epsilon_k_ab) {
Some(AssociationRecord::new(
PcSaftAssociationRecord::new(kappa_ab, epsilon_k_ab),
na.unwrap_or_default(),
nb.unwrap_or_default(),
nc.unwrap_or_default(),
))
} else {
None
};
Self {
m,
sigma,
Expand All @@ -282,12 +275,8 @@ impl PcSaftRecord {
#[derive(Serialize, Deserialize, Clone, Copy, Default)]
pub struct PcSaftAssociationRecord {
/// Association volume parameter
#[serde(skip_serializing_if = "f64::is_zero")]
#[serde(default)]
pub kappa_ab: f64,
/// Association energy parameter in units of Kelvin
#[serde(skip_serializing_if = "f64::is_zero")]
#[serde(default)]
pub epsilon_k_ab: f64,
}

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