added getCoordsB

prody · Feb 26, 2021 · 5b02777 · 5b02777
1 parent df83906
commit 5b02777
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Showing 2 changed files with 18 additions and 0 deletions.
diff --git a/prody/dynamics/adaptive.py b/prody/dynamics/adaptive.py
@@ -769,3 +769,12 @@ def setCoordsB(self, coords):
                 self._atomsB = atoms._atoms
         else:
             raise ValueError('coordsB must have the same shape as main coords')
+
+    def getCoordsB(self, selected=True):
+        """Returns a copy of reference coordinates for selected atoms."""
+
+        if self._coordsB is None:
+            return None
+        if self._indicesB is None or not selected:
+            return self._coordsB.copy()
+        return self._coordsB[self._indicesB].copy()
diff --git a/prody/dynamics/comd.py b/prody/dynamics/comd.py
@@ -881,6 +881,15 @@ def setCoordsB(self, coords):
         else:
             raise ValueError('coordsB must have the same shape as main coords')
 
+    def getCoordsB(self, selected=True):
+        """Returns a copy of reference coordinates for selected atoms."""
+
+        if self._coordsB is None:
+            return None
+        if self._indicesB is None or not selected:
+            return self._coordsB.copy()
+        return self._coordsB[self._indicesB].copy()
+
 
 if __name__ == '__main__':