class ExtendedTrajectory:
def __init__(self,filename,atoms,n,mode='w',fixrcm=False):
"""
Trajectory for multiple copies of unit cell.
parameters:
===========
filename: output .traj -file
atoms: hotbit.Atoms object
n: tuple of number of symmetry operations
or list of tuples for the symmetry operations
mode: 'w' write or 'a' append
fixrcm: Write trajectory with center of mass fixed at origin.
"""
self.atoms = atoms
self.n = n
self.ext = self.atoms.extended_copy(n)
self.traj = PickleTrajectory(filename,mode,self.ext) #,properties=['energy'])
self.fixrcm = fixrcm
def set_atoms(self,atoms):
self.atoms = atoms
self.ext = self.atoms.extended_copy(self.n)
self.traj.set_atoms(self.ext)
def write(self):
cp = self.atoms.extended_copy(self.n)
if self.fixrcm:
cp.translate( -cp.get_center_of_mass() )
self.ext.set_positions( cp.get_positions() )
self.traj.write()
class ExtendedTrajectory:
def __init__(self,filename,atoms,n,mode='w',fixrcm=False):
"""
Trajectory for multiple copies of unit cell.
parameters:
===========
filename: output .traj -file
atoms: hotbit.Atoms object
n: tuple of number of symmetry operations
or list of tuples for the symmetry operations
mode: 'w' write or 'a' append
fixrcm: Write trajectory with center of mass fixed at origin.
"""
self.atoms = atoms
self.n = n
self.ext = self.atoms.extended_copy(n)
self.traj = PickleTrajectory(filename,mode,self.ext) #,properties=['energy'])
self.fixrcm = fixrcm
def set_atoms(self,atoms):
self.atoms = atoms
self.ext = self.atoms.extended_copy(self.n)
self.traj.set_atoms(self.ext)
def write(self):
cp = self.atoms.extended_copy(self.n)
if self.fixrcm:
cp.translate( -cp.get_center_of_mass() )
self.ext.set_positions( cp.get_positions() )
self.traj.write()
