def setUp(self): #GMIN.initialize() # self.pot = GMINPotential(GMIN) self.nrigid = 10 self.water = create_water() self.topology = RBTopology() self.topology.add_sites([deepcopy(self.water) for i in xrange(self.nrigid)])
def setUp(self): #GMIN.initialize() # self.pot = GMINPotential(GMIN) self.nrigid = 10 self.water = create_water() self.topology = RBTopology() self.topology.add_sites([deepcopy(self.water) for _ in xrange(self.nrigid)]) self.topology.finalize_setup()
def setUp(self): self.nrigid = 10 self.topology = RBTopology() self.topology.add_sites([create_water() for _ in range(self.nrigid)]) self.topology.finalize_setup() self.transform = TransformAngleAxisCluster(self.topology)