use np.linalg.eigh instead of np.linalg.eig when hermitian matrix

mordred-descriptor · Apr 26, 2018 · 76f6099 · 76f6099
1 parent a485cb8
commit 76f6099
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Showing 4 changed files with 9 additions and 1 deletion.
diff --git a/mordred/BaryszMatrix.py b/mordred/BaryszMatrix.py
@@ -18,6 +18,8 @@ class BaryszMatrixBase(Descriptor):
 class Barysz(BaryszMatrixBase):
     __slots__ = ("_prop",)
 
+    hermitian = True
+
     def parameters(self):
         return (self._prop,)
 

diff --git a/mordred/DetourMatrix.py b/mordred/DetourMatrix.py
@@ -133,6 +133,8 @@ class DetourMatrixBase(Descriptor):
 class DetourMatrixCache(DetourMatrixBase):
     __slots__ = ()
 
+    hermitian = True
+
     def parameters(self):
         return ()
 

diff --git a/mordred/_graph_matrix.py b/mordred/_graph_matrix.py
@@ -7,6 +7,8 @@
 class DistanceMatrix(Descriptor):
     __slots__ = ("explicit_hydrogens", "useBO", "useAtomWts")
 
+    hermitian = True
+
     def parameters(self):
         return self.explicit_hydrogens, self.useBO, self.useAtomWts
 
@@ -63,6 +65,8 @@ def calculate(self, D):
 class AdjacencyMatrix(Descriptor):
     __slots__ = ("explicit_hydrogens", "useBO", "order")
 
+    hermitian = True
+
     def parameters(self):
         return self.explicit_hydrogens, self.useBO, self.order
 

diff --git a/mordred/_matrix_attributes.py b/mordred/_matrix_attributes.py
@@ -67,7 +67,7 @@ def calculate(self, matrix):
         if matrix is None:
             raise ValueError("matrix is None")
 
-        w, v = np.linalg.eig(matrix)
+        w, v = (np.linalg.eigh if self.matrix.hermitian else np.linalg.eig)(matrix)
 
         if np.iscomplexobj(w):
             w = w.real