new new_pure and new_binary routines for Parameter to compensat…

…e for the now non-optional `binary_records`
feos-org · prehner · Dec 2, 2021 · Nov 25, 2021 · Nov 25, 2021 · Nov 26, 2021
commit df328317781c33eff021714f748bd8c200b5bf5f
diff --git a/src/parameter/mod.rs b/src/parameter/mod.rs
@@ -41,6 +41,28 @@ where
         binary_records: Array2<Self::Binary>,
     ) -> Self;
 
+    /// Creates parameters for a pure component from a pure record.
+    fn new_pure(pure_record: PureRecord<Self::Pure, Self::IdealGas>) -> Self {
+        let binary_record = Array2::from_elem([1, 1], Self::Binary::default());
+        Self::from_records(vec![pure_record], binary_record)
+    }
+
+    /// Creates parameters for a binary system from pure records and an optional
+    /// binary interaction parameter.
+    fn new_binary(
+        pure_records: Vec<PureRecord<Self::Pure, Self::IdealGas>>,
+        binary_record: Option<Self::Binary>,
+    ) -> Self {
+        let binary_record = Array2::from_shape_fn([2, 2], |(i, j)| {
+            if i == j {
+                Self::Binary::default()
+            } else {
+                binary_record.clone().unwrap_or_default()
+            }
+        });
+        Self::from_records(pure_records, binary_record)
+    }
+
     /// Return the original pure and binary records that werde used to construct the parameters.
     #[allow(clippy::type_complexity)]
     fn records(

diff --git a/src/python/parameter.rs b/src/python/parameter.rs
@@ -524,18 +524,48 @@ macro_rules! impl_parameter {
             /// ----------
             /// pure_records : [PureRecord]
             ///     A list of pure component parameters.
-            /// binary_records : [BinaryRecord], optional
-            ///     A list of binary interaction parameters.
+            /// binary_records : numpy.ndarray[float]
+            ///     A matrix of binary interaction parameters.
             #[staticmethod]
-            #[pyo3(text_signature = "(pure_records, binary_records=None)")]
+            #[pyo3(text_signature = "(pure_records, binary_records)")]
             fn from_records(
                 pure_records: Vec<PyPureRecord>,
-                binary_records: Option<Vec<PyBinaryRecord>>,
-            ) -> Result<Self, ParameterError> {
-                Ok(Self(<$parameter>::from_records(
+                binary_records: &PyArray2<f64>,
+            ) -> Self {
+                Self(<$parameter>::from_records(
                     pure_records.into_iter().map(|pr| pr.0).collect(),
-                    binary_records.map(|br| br.into_iter().map(|br| br.0).collect()),
-                )?))
+                    binary_records.to_owned_array(),
+                ))
+            }
+
+            /// Creates parameters for a pure component from a pure record.
+            ///
+            /// Parameters
+            /// ----------
+            /// pure_record : PureRecord
+            ///     The pure component parameters.
+            #[staticmethod]
+            #[pyo3(text_signature = "(pure_record)")]
+            fn new_pure(pure_record: PyPureRecord) -> Self {
+                Self(<$parameter>::new_pure(pure_record.0))
+            }
+
+            /// Creates parameters for a binary system from pure records and an optional
+            /// binary interaction parameter.
+            ///
+            /// Parameters
+            /// ----------
+            /// pure_records : [PureRecord]
+            ///     A list of pure component parameters.
+            /// binary_record : float, optional
+            ///     The binary interaction parameter.
+            #[staticmethod]
+            #[pyo3(text_signature = "(pure_records, binary_record)")]
+            fn new_binary(pure_records: Vec<PyPureRecord>, binary_record: Option<f64>) -> Self {
+                Self(<$parameter>::new_binary(
+                    pure_records.into_iter().map(|pr| pr.0).collect(),
+                    binary_record,
+                ))
             }
 
             /// Creates parameters from json files.