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)
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)
def setUp(self):
init_sample_molecules()
def setUp(self):
init_sample_molecules()