def takeStep(self, coords, **kwargs):
"""
take a random orientational step
"""
c = coords[self.srange]
for x in c.reshape(old_div(c.size, 3), 3):
rotations.takestep_aa(x, self.stepsize)
def takeStep(self, coords, **kwargs):
"""
take a random orientational step
"""
c = coords[self.srange]
for x in c.reshape(c.size/3,3):
rotations.takestep_aa(x, self.stepsize)
def orientational_step(self, coords):
"""
take a random orientational step
"""
nmol = len(coords) / 2 / 3
maxtheta = self.getOStep()
for j in range(nmol):
rot.takestep_aa( coords[3*nmol + 3*j : 3*nmol + 3*j + 3], maxtheta )
def rotate(stepsize, coords, indices=None):
"""uniform random rotation of angle axis vector
Parameters
----------
coords : array like x(:,3)
coordinates
indices : list, optional
list of coordinates to displace, None for all coordinates in array
"""
if indices:
for i in indices:
rotations.takestep_aa(coords[i], stepsize)
return
for x in coords:
rotations.takestep_aa(x, stepsize)
def rotate(stepsize, coords, indices=None):
"""uniform random rotation of angle axis vector
Parameters
----------
coords : array like x(:,3)
coordinates
indices : list, optional
list of coordinates to displace, None for all coordinates in array
"""
if indices:
for i in indices:
rotations.takestep_aa(coords[i], stepsize)
return
for x in coords:
rotations.takestep_aa(x, stepsize)
