propagate anisous to other objects

prody/atomic/atom.py

@@ -94,6 +94,27 @@ def setCoords(self, coords):
         self._ag._coords[acsi, self._index] = coords
         self._ag._setTimeStamp(acsi)
 
+    def getAnisou(self):
+        """Returns a copy of anisou of the atom from the active coordinate
+        set."""
+
+        if self._ag._anisous is not None:
+            return self._ag._anisous[self.getACSIndex(), self._index].copy()
+
+    def _getAnisou(self):
+        """Returns a view of anisou of the atom from the active coordinate
+        set."""
+
+        if self._ag._anisous is not None:
+            return self._ag._anisous[self.getACSIndex(), self._index]
+
+    def setAnisou(self, anisou):
+        """Set anisou of the atom in the active coordinate set."""
+
+        acsi = self.getACSIndex()
+        self._ag._anisous[acsi, self._index] = anisou
+        self._ag._setTimeStamp(acsi)
+
     def getCoordsets(self, indices=None):
         """Returns a copy of coordinate set(s) at given *indices*."""
 

prody/atomic/atomgroup.py

@@ -615,8 +615,8 @@ def setAnisous(self, anisous, label=''):
         try:
             checkAnisous(anisous, csets=True, dtype=(float, np.float32))
         except TypeError:
-            raise TypeError('coords must be a numpy array or an '
-                            'object with `getCoords` method')
+            raise TypeError('anisous must be a numpy array or an '
+                            'object with `getAnisous` method')
 
         self._setAnisous(anisous, label=label)
 

prody/atomic/fields.py

@@ -123,8 +123,6 @@ def getDocstr(self, meth, plural=True, selex=True):
     'altloc':    Field('altloc', DTYPE + '1',
                        doc='alternate location indicator',
                        selstr=('altloc A B', 'altloc _'),),
-    'anisou':    Field('anisou', float, doc='anisotropic temperature factor',
-                       ndim=2),
     'chain':     Field('chain', DTYPE + '6',  doc='chain identifier',
                        meth='Chid', none=HVNONE, synonym='chid',
                        selstr=('chain A', 'chid A B C', 'chain _')),

prody/atomic/select.py

@@ -2424,3 +2424,10 @@ def _getCoords(self):
         if self._coords is None:
             self._coords = self._atoms._getCoords()
         return self._coords
+
+    def _getAnisous(self):
+        """Returns anisous of atoms."""
+
+        if self._anisous is None:
+            self._anisous = self._atoms._getAnisous()
+        return self._anisous

prody/atomic/subset.py

@@ -63,13 +63,29 @@ def getCoords(self):
 
     _getCoords = getCoords
 
+    def getAnisous(self):
+        """Returns a copy of anisous from the active coordinate set."""
+
+        if self._ag._anisous is not None:
+            # Since this is not slicing, a view is not returned
+            return self._ag._anisous[self.getACSIndex(), self._indices]
+
+    _getAnisous = getAnisous
+
     def setCoords(self, coords):
         """Set coordinates in the active coordinate set."""
 
         if self._ag._coords is not None:
             self._ag._coords[self.getACSIndex(), self._indices] = coords
             self._ag._setTimeStamp(self.getACSIndex())
 
+    def setAnisous(self, anisous):
+        """Set anisous in the active coordinate set."""
+
+        if self._ag._anisous is not None:
+            self._ag._anisous[self.getACSIndex(), self._indices] = anisous
+            self._ag._setTimeStamp(self.getACSIndex())
+
     def getCoordsets(self, indices=None):
         """Returns coordinate set(s) at given *indices*, which may be an integer
         or a list/array of integers."""