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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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5 changes: 5 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -6,6 +6,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0

## [Unreleased]

## [0.1.2] - 2022-01-10
### Changed
- Changed `ChemicalRecord` to an enum that can hold either the full structural information of a molecule or only segment and bond counts and added an `Identifier`. [#19](https://github.com/feos-org/feos-core/pull/19)
- Removed the `chemical_record` field from `PureRecord` and made `model_record` non-optional. [#19](https://github.com/feos-org/feos-core/pull/19)

## [0.1.1] - 2021-12-22
### Added
- Added `from_multiple_json` function to `Parameter` trait that is able to read parameters from separate JSON files. [#15](https://github.com/feos-org/feos-core/pull/15)
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3 changes: 2 additions & 1 deletion Cargo.toml
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@@ -1,6 +1,6 @@
[package]
name = "feos-core"
version = "0.1.1"
version = "0.1.2"
authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>",
"Philipp Rehner <prehner@ethz.ch"]
edition = "2018"
Expand All @@ -27,6 +27,7 @@ argmin = "0.4"
serde = { version = "1.0", features = ["derive"] }
serde_json = "1.0"
indexmap = "1.7"
either = "1.6"
numpy = { version = "0.15", optional = true }
pyo3 = { version = "0.15", optional = true }

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4 changes: 2 additions & 2 deletions build_wheel/Cargo.toml
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@@ -1,8 +1,8 @@
[package]
name = "feos_core"
version = "0.1.1"
version = "0.1.2"
authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>",
"Philipp Rehner <rehner@itt.uni-stuttgart.de"]
"Philipp Rehner <prehner@ethz.ch"]
edition = "2018"

[lib]
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27 changes: 8 additions & 19 deletions src/cubic.rs
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Expand Up @@ -16,7 +16,6 @@ use ndarray::{Array1, Array2};
use num_dual::DualNum;
use quantity::si::{SIArray1, SIUnit};
use serde::{Deserialize, Serialize};
use std::collections::HashMap;
use std::f64::consts::SQRT_2;
use std::rc::Rc;

Expand Down Expand Up @@ -102,7 +101,7 @@ impl PengRobinsonParameters {
acentric_factor: acentric_factor[i],
};
let id = Identifier::new("1", None, None, None, None, None);
PureRecord::new(id, molarweight[i], None, Some(record), None)
PureRecord::new(id, molarweight[i], record, None)
})
.collect();
Ok(PengRobinsonParameters::from_records(
Expand Down Expand Up @@ -130,23 +129,13 @@ impl Parameter for PengRobinsonParameters {
let mut molarweight = Array1::zeros(n);
let mut kappa = Array1::zeros(n);

let mut component_index = HashMap::with_capacity(n);
for (i, record) in pure_records.iter().enumerate() {
component_index.insert(record.identifier.clone(), i);
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 @@ -315,8 +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)));
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1 change: 1 addition & 0 deletions src/joback.rs
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Expand Up @@ -213,6 +213,7 @@ mod tests {
let segment_records: Vec<SegmentRecord<ModelRecord, JobackRecord>> =
serde_json::from_str(segments_json).expect("Unable to parse json.");
let segments = ChemicalRecord::new(
Identifier::new("", None, None, None, None, None),
vec![
String::from("-Cl"),
String::from("-Cl"),
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