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)
def takeStep(self, coords, **kwargs):
ca = self.topology.coords_adapter(coords)
takestep.uniform_displace(self.translate, ca.posRigid)
takestep.rotate(self.rotate, ca.rotRigid)
