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Merged
prehner merged 1 commit into from
Jul 12, 2023
Merged

Serialization and documentation of binary association records #171

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12 changes: 12 additions & 0 deletions src/association/mod.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -93,13 +93,25 @@ impl fmt::Display for AssociationRecord {
}
}

/// Binary association parameters.
#[derive(Serialize, Deserialize, Clone, Copy)]
pub struct BinaryAssociationRecord {
/// Cross-association association volume parameter.
#[serde(skip_serializing_if = "Option::is_none")]
pub kappa_ab: Option<f64>,
/// Cross-association energy parameter.
#[serde(skip_serializing_if = "Option::is_none")]
pub epsilon_k_ab: Option<f64>,
/// Indices of sites that the record refers to.
#[serde(skip_serializing_if = "is_default_site_indices")]
#[serde(default)]
pub site_indices: [usize; 2],
}

fn is_default_site_indices([i, j]: &[usize; 2]) -> bool {
*i == 0 && *j == 0
}

impl BinaryAssociationRecord {
pub fn new(
kappa_ab: Option<f64>,
Expand Down
18 changes: 14 additions & 4 deletions src/pcsaft/parameters.rs
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Expand Up @@ -6,6 +6,7 @@ use feos_core::parameter::{
};
use ndarray::{Array, Array1, Array2};
use num_dual::DualNum;
use num_traits::Zero;
use quantity::si::{JOULE, KB, KELVIN};
use serde::{Deserialize, Serialize};
use std::collections::HashMap;
Expand Down Expand Up @@ -265,9 +266,15 @@ impl PcSaftRecord {
}
}

/// PC-SAFT binary interaction parameters.
#[derive(Serialize, Deserialize, Clone, Default)]
pub struct PcSaftBinaryRecord {
/// Binary dispersion interaction parameter
#[serde(skip_serializing_if = "f64::is_zero")]
#[serde(default)]
pub k_ij: f64,
/// Binary association parameters
#[serde(flatten)]
association: Option<BinaryAssociationRecord>,
}

Expand Down Expand Up @@ -313,16 +320,19 @@ impl<T: Copy + ValueInto<f64>> FromSegmentsBinary<T> for PcSaftBinaryRecord {

impl std::fmt::Display for PcSaftBinaryRecord {
fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
write!(f, "PcSaftBinaryRecord(k_ij={}", self.k_ij)?;
let mut tokens = vec![];
if !self.k_ij.is_zero() {
tokens.push(format!("k_ij={}", self.k_ij));
}
if let Some(association) = self.association {
if let Some(kappa_ab) = association.kappa_ab {
write!(f, ", kappa_ab={}", kappa_ab)?;
tokens.push(format!("kappa_ab={}", kappa_ab));
}
if let Some(epsilon_k_ab) = association.epsilon_k_ab {
write!(f, ", epsilon_k_ab={}", epsilon_k_ab)?;
tokens.push(format!("epsilon_k_ab={}", epsilon_k_ab));
}
}
write!(f, ")")
write!(f, "PcSaftBinaryRecord({})", tokens.join(", "))
}
}

Expand Down
28 changes: 3 additions & 25 deletions src/pcsaft/python.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@ use pyo3::prelude::*;
use std::convert::{TryFrom, TryInto};
use std::sync::Arc;

/// Create a set of PC-Saft parameters from records.
/// Create a new set of PC-SAFT pure component parameters.
#[pyclass(name = "PcSaftRecord")]
#[pyo3(
text_signature = "(m, sigma, epsilon_k, mu=None, q=None, kappa_ab=None, epsilon_k_ab=None, na=None, nb=None, viscosity=None, diffusion=None, thermal_conductivity=None)"
Expand Down Expand Up @@ -131,9 +131,6 @@ impl_pure_record!(PcSaftRecord, PyPcSaftRecord);
impl_segment_record!(PcSaftRecord, PyPcSaftRecord);

#[pyclass(name = "PcSaftBinaryRecord")]
#[pyo3(
text_signature = "(pure_records, binary_records=None, substances=None, search_option='Name')"
)]
#[derive(Clone)]
pub struct PyPcSaftBinaryRecord(PcSaftBinaryRecord);

Expand All @@ -149,30 +146,11 @@ impl PyPcSaftBinaryRecord {
}
}

impl_json_handling!(PyPcSaftBinaryRecord);

impl_binary_record!(PcSaftBinaryRecord, PyPcSaftBinaryRecord);

/// Create a set of PC-SAFT parameters from records.
///
/// Parameters
/// ----------
/// pure_records : List[PureRecord]
/// pure substance records.
/// binary_records : List[BinaryRecord], optional
/// binary saft parameter records
/// substances : List[str], optional
/// The substances to use. Filters substances from `pure_records` according to
/// `search_option`.
/// When not provided, all entries of `pure_records` are used.
/// search_option : {'Name', 'Cas', 'Inchi', 'IupacName', 'Formula', 'Smiles'}, optional, defaults to 'Name'.
/// Identifier that is used to search substance.
///
/// Returns
/// -------
/// PcSaftParameters
#[pyclass(name = "PcSaftParameters")]
#[pyo3(
text_signature = "(pure_records, binary_records=None, substances=None, search_option='Name')"
)]
#[derive(Clone)]
pub struct PyPcSaftParameters(pub Arc<PcSaftParameters>);

Expand Down