예제 #1
0
 def setUp(self):
     init_sample_molecules()
     self.mol = SampleMolecules['water']
     self.mol.recenter()
     rep = InternalRepresentation(
         self.mol, """
             STRE 1 2
             STRE 1 3
             BEND 2 1 3
         """)
     # 'randomize' the position in xyz space to avoid miniscule displacement amounts
     self.mol.rotate(Vector(1, 2, 1), 32. * Degrees)
예제 #2
0
 def setUp(self):
     init_sample_molecules()
     self.mol = SampleMolecules['water']
     self.mol.recenter()
     rep = InternalRepresentation(self.mol,
         """
             STRE 1 2
             STRE 1 3
             BEND 2 1 3
         """
     )
     # 'randomize' the position in xyz space to avoid miniscule displacement amounts
     self.mol.rotate(Vector(1,2,1), 32.*Degrees)
예제 #3
0
 def setUp(self):
     init_sample_molecules()
예제 #4
0
 def setUp(self):
     init_sample_molecules()