Expose missing parameter records to Python (#252)

* added missing Python records for binary parameters * Add binary records to docs. * Added some docstrings
feos-org · Jun 19, 2024 · 4f0993c · 4f0993c
1 parent 843739c
commit 4f0993c
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Showing 8 changed files with 12 additions and 7 deletions.
diff --git a/docs/api/pets.md b/docs/api/pets.md
@@ -13,9 +13,9 @@
 
     Identifier
     IdentifierOption
-    ChemicalRecord
     PureRecord
     BinaryRecord
+    PetsBinaryRecord
     PetsRecord
     PetsParameters
-```
+```
diff --git a/docs/api/saftvrqmie.md b/docs/api/saftvrqmie.md
@@ -24,5 +24,6 @@ parameters = SaftVRQMieParameters.from_json(['hydrogen', 'neon'], 'parameters.js
     PureRecord
     BinaryRecord
     SaftVRQMieRecord
+    SaftVRQMieBinaryRecord
     SaftVRQMieParameters
-```
+```
diff --git a/docs/api/uvtheory.md b/docs/api/uvtheory.md
@@ -20,10 +20,10 @@ parameters = UVTheoryParameters.from_json(['methane', 'ethane'], 'parameters.jso
 
     Identifier
     IdentifierOption
-    ChemicalRecord
     PureRecord
     BinaryRecord
     Perturbation
     UVTheoryRecord
+    UVTheoryBinaryRecord
     UVTheoryParameters
-```
+```
diff --git a/src/pcsaft/python.rs b/src/pcsaft/python.rs
@@ -159,6 +159,7 @@ impl_json_handling!(PyPcSaftRecord);
 impl_pure_record!(PcSaftRecord, PyPcSaftRecord);
 impl_segment_record!(PcSaftRecord, PyPcSaftRecord);
 
+/// Create a record for a binary interaction parameter.
 #[pyclass(name = "PcSaftBinaryRecord")]
 #[derive(Clone)]
 pub struct PyPcSaftBinaryRecord(PcSaftBinaryRecord);

diff --git a/src/pets/python.rs b/src/pets/python.rs
@@ -69,6 +69,7 @@ impl PyPetsRecord {
 impl_json_handling!(PyPetsRecord);
 impl_pure_record!(PetsRecord, PyPetsRecord);
 
+/// Create a record for a binary interaction parameter, i.e. k_ij.
 #[pyclass(name = "PetsBinaryRecord")]
 #[derive(Clone)]
 pub struct PyPetsBinaryRecord(PetsBinaryRecord);
@@ -242,9 +243,9 @@ impl_parameter!(
 pub fn pets(m: &Bound<'_, PyModule>) -> PyResult<()> {
     m.add_class::<PyIdentifier>()?;
     m.add_class::<IdentifierOption>()?;
-    m.add_class::<PyChemicalRecord>()?;
 
     m.add_class::<PyPetsRecord>()?;
+    m.add_class::<PyPetsBinaryRecord>()?;
     m.add_class::<PyPureRecord>()?;
     m.add_class::<PyBinaryRecord>()?;
     m.add_class::<PyPetsParameters>()?;

diff --git a/src/saftvrmie/python.rs b/src/saftvrmie/python.rs
@@ -203,6 +203,7 @@ impl PySaftVRMieRecord {
 impl_json_handling!(PySaftVRMieRecord);
 impl_pure_record!(SaftVRMieRecord, PySaftVRMieRecord);
 
+/// Create a record for a binary interaction parameter.
 #[pyclass(name = "SaftVRMieBinaryRecord")]
 #[derive(Clone)]
 pub struct PySaftVRMieBinaryRecord(SaftVRMieBinaryRecord);

diff --git a/src/saftvrqmie/python.rs b/src/saftvrqmie/python.rs
@@ -351,6 +351,7 @@ pub fn saftvrqmie(m: &Bound<'_, PyModule>) -> PyResult<()> {
     m.add_class::<FeynmanHibbsOrder>()?;
 
     m.add_class::<PySaftVRQMieRecord>()?;
+    m.add_class::<PySaftVRQMieBinaryRecord>()?;
     m.add_class::<PyPureRecord>()?;
     m.add_class::<PyBinaryRecord>()?;
     m.add_class::<PySaftVRQMieParameters>()?;

diff --git a/src/uvtheory/python.rs b/src/uvtheory/python.rs
@@ -133,10 +133,10 @@ impl_parameter!(
 pub fn uvtheory(m: &Bound<'_, PyModule>) -> PyResult<()> {
     m.add_class::<PyIdentifier>()?;
     m.add_class::<IdentifierOption>()?;
-    m.add_class::<PyChemicalRecord>()?;
 
     m.add_class::<Perturbation>()?;
     m.add_class::<PyUVTheoryRecord>()?;
+    m.add_class::<PyUVTheoryBinaryRecord>()?;
     m.add_class::<PyPureRecord>()?;
     m.add_class::<PyBinaryRecord>()?;
     m.add_class::<PyUVTheoryParameters>()?;