def reduced_coordinates_displace(stepsize,
lattice_matrix,
coords,
indices=None):
"""uniform random displacement of reduced coordinates
Parameters
----------
coords : array like x(:,3)
coordinates
indices : list, optional
list of coordinates to displace, None for all coordinates in array
"""
coords = coords.reshape(-1, 3)
ilattice = vec3.invert3x3(lattice_matrix) # inverse_lattice
if indices is not None:
for i in indices:
coords[i] += np.dot(
ilattice,
stepsize * rotations.vector_random_uniform_hypersphere(3))
return
for x in coords:
x += np.dot(ilattice,
stepsize * rotations.vector_random_uniform_hypersphere(3))
def uniform_displace(stepsize, coords, indices=None):
"""uniform random displacement
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:
coords[i] += stepsize * rotations.vector_random_uniform_hypersphere(3)
return
for x in coords:
x += stepsize * rotations.vector_random_uniform_hypersphere(3)
def uniform_displace(stepsize, coords, indices=None):
"""uniform random displacement
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:
coords[
i] += stepsize * rotations.vector_random_uniform_hypersphere(3)
return
for x in coords:
x += stepsize * rotations.vector_random_uniform_hypersphere(3)
def reduced_coordinates_displace(stepsize, lattice_matrix, coords, indices=None):
"""uniform random displacement of reduced coordinates
Parameters
----------
coords : array like x(:,3)
coordinates
indices : list, optional
list of coordinates to displace, None for all coordinates in array
"""
ilattice = vec3.invert3x3(lattice_matrix) # inverse_lattice
if indices:
for i in indices:
coords[i] += np.dot(ilattice, stepsize * rotations.vector_random_uniform_hypersphere(3))
return
for x in coords:
x += np.dot(ilattice, stepsize * rotations.vector_random_uniform_hypersphere(3))
def takeStep(self, coords, **kwargs):
c = coords[self.srange]
for x in c.reshape(old_div(c.size, 3), 3):
x += self.stepsize * rotations.vector_random_uniform_hypersphere(3)
def takeStep(self, coords, **kwargs):
c = coords[self.srange]
for x in c.reshape(c.size/3,3):
x += self.stepsize * rotations.vector_random_uniform_hypersphere(3)
