Options

gext/descriptors.py

-"""Module which provides functions to compute descriptors."""
+"""Module which provides functionality to compute descriptors."""
 
 import numpy as np
 from scipy.spatial.distance import pdist
 
-def distance(coords: np.ndarray) -> np.ndarray:
-    """Compute the distance matric as a descriptor."""
-    return pdist(coords, metric="euclidean")
+class Distance:
 
-def coulomb(coords: np.ndarray) -> np.ndarray:
-    """Compute the Coulomb matrix as a descriptor."""
-    return 1.0/distance(coords)
+    """Distance matrix descriptors."""
+
+    def __init__(self, **kwargs):
+        self.set_options(**kwargs)
+
+    def set_options(self, **kwargs):
+        """Given an option dictionary set the valid options and
+        raise an error if there are invalid ones."""
+        if len(kwargs) > 0:
+            raise ValueError("Invalid arguments given to the descriptor class.")
+
+    def compute(self, coords: np.ndarray) -> np.ndarray:
+        """Compute the distance matric as a descriptor."""
+        return pdist(coords, metric="euclidean")
+
+class Coulomb(Distance):
+
+    """Coulomb matrix descriptors."""
+
+    def compute(self, coords: np.ndarray) -> np.ndarray:
+        """Compute the Coulomb matrix as a descriptor."""
+        return 1.0/super().compute(coords)