Improvements to ChemicalRecord (#19)

* Improvements to `ChemicalRecord`

* make `model_record` not optional

* update changelog and Cargo.toml

CHANGELOG.md

@@ -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)

Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "feos-core"
-version = "0.1.1"
+version = "0.1.2"
 authors = ["Gernot Bauer <[email protected]>",
            "Philipp Rehner <[email protected]"]
 edition = "2018"
@@ -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 }
 

build_wheel/Cargo.toml

@@ -1,8 +1,8 @@
 [package]
 name = "feos_core"
-version = "0.1.1"
+version = "0.1.2"
 authors = ["Gernot Bauer <[email protected]>",
-           "Philipp Rehner <[email protected]"]
+           "Philipp Rehner <[email protected]"]
 edition = "2018"
 
 [lib]

src/cubic.rs

@@ -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;
 
@@ -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(
@@ -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
@@ -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)));

src/joback.rs

@@ -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"),