Example #1
0
 def getRMSD(self, xyzOne, xyzTwo):
   '''calculates just the rmsd of the two conformations'''
   sumSquared = 0.0
   for atomIndex in xrange(len(self.atomXyz[xyzOne])):
     sumSquared += geometry.distL2Squared3(
         self.atomXyz[xyzOne][atomIndex], self.atomXyz[xyzTwo][atomIndex])
   rmsd = (sumSquared / len(self.atomXyz[xyzOne])) ** 0.5
   return rmsd