pele.takestep.buildingblocks

pele.takestep.buildingblocks.uniform_displace()

Source

def uniform_displace(stepsize, coords, indices=None):

uniform random displacement

Parameters:

coordsarray like x(:,3)

coordinates

indiceslist, optional

list of coordinates to displace, None for all coordinates in array

pele.takestep.buildingblocks.rotate()

Source

def rotate(stepsize, coords, indices=None):

uniform random rotation of angle axis vector

Parameters:

coordsarray like x(:,3)

coordinates

indiceslist, optional

list of coordinates to displace, None for all coordinates in array

pele.takestep.buildingblocks.reduced_coordinates_displace()

Source

def reduced_coordinates_displace(
    stepsize, lattice_matrix, coords, indices=None
):

uniform random displacement of reduced coordinates

Parameters:

coordsarray like x(:,3)

coordinates

indiceslist, optional

list of coordinates to displace, None for all coordinates in array