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Improvements to ChemicalRecord #19

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prehner merged 3 commits into from
Jan 10, 2022
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Improvements to ChemicalRecord #19

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d89a552
Improvements to `ChemicalRecord`
prehner Jan 7, 2022
a57a3c0
make `model_record` not optional
prehner Jan 8, 2022
f66a9a4
update changelog and Cargo.toml
prehner Jan 10, 2022
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make model_record not optional
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@prehner
prehner committed Jan 8, 2022
commit a57a3c0ba696ea818265eb4c8f8a5a101d7a3312
24 changes: 8 additions & 16 deletions src/cubic.rs
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Expand Up @@ -101,7 +101,7 @@ impl PengRobinsonParameters {
acentric_factor: acentric_factor[i],
};
let id = Identifier::new("1", None, None, None, None, None);
PureRecord::new(id, molarweight[i], Some(record), None)
PureRecord::new(id, molarweight[i], record, None)
})
.collect();
Ok(PengRobinsonParameters::from_records(
Expand Down Expand Up @@ -131,19 +131,11 @@ impl Parameter for PengRobinsonParameters {

for (i, record) in pure_records.iter().enumerate() {
molarweight[i] = record.molarweight;
match &record.model_record {
Some(r) => {
tc[i] = r.tc;
a[i] = 0.45724 * r.tc.powi(2) * KB_A3 / r.pc;
b[i] = 0.07780 * r.tc * KB_A3 / r.pc;
kappa[i] =
0.37464 + (1.54226 - 0.26992 * r.acentric_factor) * r.acentric_factor;
}
None => panic!(
"No Peng-Robinson parameters for {} found.",
record.identifier.cas
),
};
let r = &record.model_record;
tc[i] = r.tc;
a[i] = 0.45724 * r.tc.powi(2) * KB_A3 / r.pc;
b[i] = 0.07780 * r.tc * KB_A3 / r.pc;
kappa[i] = 0.37464 + (1.54226 - 0.26992 * r.acentric_factor) * r.acentric_factor;
}

let joback_records = pure_records
Expand Down Expand Up @@ -312,8 +304,8 @@ mod tests {
fn peng_robinson() -> EosResult<()> {
let mixture = pure_record_vec();
let propane = mixture[0].clone();
let tc = propane.model_record.clone().unwrap().tc;
let pc = propane.model_record.clone().unwrap().pc;
let tc = propane.model_record.tc;
let pc = propane.model_record.pc;
let parameters =
PengRobinsonParameters::from_records(vec![propane.clone()], Array2::zeros((1, 1)));
let pr = Rc::new(PengRobinson::new(Rc::new(parameters)));
Expand Down
42 changes: 23 additions & 19 deletions src/parameter/chemical_record.rs
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Expand Up @@ -7,25 +7,17 @@ use std::borrow::Cow;
use std::collections::{HashMap, HashSet};

// Auxiliary structure used to deserialize chemical records without bond information.
#[derive(Deserialize)]
#[serde(untagged)]
enum ChemicalRecordJSON {
List {
identifier: Identifier,
segments: Vec<String>,
bonds: Option<Vec<[usize; 2]>>,
},
Count {
identifier: Identifier,
segments: HashMap<String, f64>,
bonds: Option<HashMap<[String; 2], f64>>,
},
#[derive(Serialize, Deserialize)]
struct ChemicalRecordJSON {
identifier: Identifier,
segments: Vec<String>,
bonds: Option<Vec<[usize; 2]>>,
}

/// Chemical information of a substance.
#[derive(Deserialize, Serialize, Debug, Clone)]
#[serde(from = "ChemicalRecordJSON")]
#[serde(untagged)]
#[serde(into = "ChemicalRecordJSON")]
pub enum ChemicalRecord {
List {
identifier: Identifier,
Expand All @@ -41,17 +33,29 @@ pub enum ChemicalRecord {

impl From<ChemicalRecordJSON> for ChemicalRecord {
fn from(record: ChemicalRecordJSON) -> Self {
Self::new(record.identifier, record.segments, record.bonds)
}
}

impl From<ChemicalRecord> for ChemicalRecordJSON {
fn from(record: ChemicalRecord) -> Self {
match record {
ChemicalRecordJSON::List {
ChemicalRecord::List {
identifier,
segments,
bonds,
} => Self::new(identifier, segments, bonds),
ChemicalRecordJSON::Count {
} => Self {
identifier,
segments,
bonds,
} => Self::new_count(identifier, segments, bonds),
bonds: Some(bonds),
},
ChemicalRecord::Count {
identifier: _,
segments: _,
bonds: _,
} => panic!(
"Only chemical records with detailed structural information can be serialized."
),
}
}
}
Expand Down
12 changes: 4 additions & 8 deletions src/parameter/model_record.rs
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Expand Up @@ -7,9 +7,7 @@ use serde::{Deserialize, Serialize};
pub struct PureRecord<M, I> {
pub identifier: Identifier,
pub molarweight: f64,
#[serde(default)]
#[serde(skip_serializing_if = "Option::is_none")]
pub model_record: Option<M>,
pub model_record: M,
#[serde(default)]
#[serde(skip_serializing_if = "Option::is_none")]
pub ideal_gas_record: Option<I>,
Expand All @@ -20,7 +18,7 @@ impl<M, I> PureRecord<M, I> {
pub fn new(
identifier: Identifier,
molarweight: f64,
model_record: Option<M>,
model_record: M,
ideal_gas_record: Option<I>,
) -> Self {
Self {
Expand Down Expand Up @@ -49,7 +47,7 @@ impl<M, I> PureRecord<M, I> {
model_segments.push((s.model_record, n));
ideal_gas_segments.push(s.ideal_gas_record.map(|ig| (ig, n)));
}
let model_record = Some(M::from_segments(&model_segments));
let model_record = M::from_segments(&model_segments);

let ideal_gas_segments: Option<Vec<_>> = ideal_gas_segments.into_iter().collect();
let ideal_gas_record = ideal_gas_segments.as_deref().map(I::from_segments);
Expand All @@ -67,9 +65,7 @@ where
write!(f, "PureRecord(")?;
write!(f, "\n\tidentifier={},", self.identifier)?;
write!(f, "\n\tmolarweight={},", self.molarweight)?;
if let Some(m) = self.model_record.as_ref() {
write!(f, "\n\tmodel_record={},", m)?;
}
write!(f, "\n\tmodel_record={},", self.model_record)?;
if let Some(i) = self.ideal_gas_record.as_ref() {
write!(f, "\n\tideal_gas_record={},", i)?;
}
Expand Down
16 changes: 7 additions & 9 deletions src/python/parameter.rs
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Expand Up @@ -359,7 +359,7 @@ macro_rules! impl_pure_record {
/// The identifier of the pure component.
/// molarweight : float
/// The molar weight (in g/mol) of the pure component.
/// model_record : ModelRecord, optional
/// model_record : ModelRecord
/// The pure component model parameters.
/// ideal_gas_record: IdealGasRecord, optional
/// The pure component parameters for the ideal gas model.
Expand All @@ -368,9 +368,7 @@ macro_rules! impl_pure_record {
/// -------
/// PureRecord
#[pyclass(name = "PureRecord")]
#[pyo3(
text_signature = "(identifier, molarweight, model_record=None, ideal_gas_record=None)"
)]
#[pyo3(text_signature = "(identifier, molarweight, model_record, ideal_gas_record=None)")]
#[derive(Clone)]
pub struct PyPureRecord(pub PureRecord<$model_record, $ideal_gas_record>);

Expand All @@ -380,13 +378,13 @@ macro_rules! impl_pure_record {
fn new(
identifier: PyIdentifier,
molarweight: f64,
model_record: Option<$py_model_record>,
model_record: $py_model_record,
ideal_gas_record: Option<$py_ideal_gas_record>,
) -> PyResult<Self> {
Ok(Self(PureRecord::new(
identifier.0,
molarweight,
model_record.map(|mr| mr.0),
model_record.0,
ideal_gas_record.map(|ig| ig.0),
)))
}
Expand All @@ -412,13 +410,13 @@ macro_rules! impl_pure_record {
}

#[getter]
fn get_model_record(&self) -> Option<$py_model_record> {
self.0.model_record.clone().map($py_model_record)
fn get_model_record(&self) -> $py_model_record {
$py_model_record(self.0.model_record.clone())
}

#[setter]
fn set_model_record(&mut self, model_record: $py_model_record) {
self.0.model_record = Some(model_record.0);
self.0.model_record = model_record.0;
}

#[getter]
Expand Down