def takeStep(self, coords, **kwargs): # easy access to coordinates ca = CoordsAdapter(nrigid=coords.size/6, coords = coords) # random displacement for positions ca.posRigid[:] += 2.*self.displace*(np.random.random(ca.posRigid.shape)-0.5) # random rotation for angle-axis vectors takestep.rotate(self.rotate, ca.rotRigid)
def takeStep(self, coords, **kwargs): # easy access to coordinates ca = CoordsAdapter(nrigid=old_div(coords.size, 6), coords=coords) # random displacement for positions ca.posRigid[:] += 2. * self.displace * ( np.random.random(ca.posRigid.shape) - 0.5) # random rotation for angle-axis vectors takestep.rotate(self.rotate, ca.rotRigid)
def takeStep(self, coords, **kwargs): ca = self.topology.coords_adapter(coords) takestep.uniform_displace(self.translate, ca.posRigid) takestep.rotate(self.rotate, ca.rotRigid)