def write_animation( self,
qpoint=None,
anime_type='v_sim',
band_index=None,
amplitude=None,
num_div=None,
shift=None ):
if qpoint==None:
animation = Animation( [0, 0, 0],
self.dynamical_matrix,
self.primitive,
shift=shift )
else:
animation = Animation( qpoint,
self.dynamical_matrix,
self.primitive,
shift=shift )
if anime_type=='v_sim':
animation.write_v_sim( self.factor )
if ( anime_type=='arc' or
anime_type=='xyz' or
anime_type=='jmol' or
anime_type=='poscar' ):
if band_index==None or amplitude==None or num_div==None:
print "Parameters are not correctly set for animation."
sys.exit(1)
if anime_type=='arc' or anime_type==None:
animation.write_arc( band_index,
amplitude,
num_div )
if anime_type=='xyz':
animation.write_xyz( band_index,
amplitude,
num_div,
self.factor )
if anime_type=='jmol':
animation.write_xyz_jmol( amplitude=amplitude,
factor=self.factor )
if anime_type=='poscar':
animation.write_POSCAR( band_index,
amplitude,
num_div )
def write_animation(self,
q_point=None,
anime_type='v_sim',
band_index=None,
amplitude=None,
num_div=None,
shift=None,
filename=None):
if self._dynamical_matrix is None:
print("Warning: Dynamical matrix has not yet built.")
return False
if q_point is None:
animation = Animation([0, 0, 0],
self._dynamical_matrix,
shift=shift)
else:
animation = Animation(q_point,
self._dynamical_matrix,
shift=shift)
if anime_type == 'v_sim':
if amplitude:
amplitude_ = amplitude
else:
amplitude_ = 1.0
if filename:
animation.write_v_sim(amplitude=amplitude_,
factor=self._factor,
filename=filename)
else:
animation.write_v_sim(amplitude=amplitude_,
factor=self._factor)
if (anime_type == 'arc' or
anime_type == 'xyz' or
anime_type == 'jmol' or
anime_type == 'poscar'):
if band_index is None or amplitude is None or num_div is None:
print("Warning: Parameters are not correctly set for "
"animation.")
return False
if anime_type == 'arc' or anime_type is None:
if filename:
animation.write_arc(band_index,
amplitude,
num_div,
filename=filename)
else:
animation.write_arc(band_index,
amplitude,
num_div)
if anime_type == 'xyz':
if filename:
animation.write_xyz(band_index,
amplitude,
num_div,
self._factor,
filename=filename)
else:
animation.write_xyz(band_index,
amplitude,
num_div,
self._factor)
if anime_type == 'jmol':
if filename:
animation.write_xyz_jmol(amplitude=amplitude,
factor=self._factor,
filename=filename)
else:
animation.write_xyz_jmol(amplitude=amplitude,
factor=self._factor)
if anime_type == 'poscar':
if filename:
animation.write_POSCAR(band_index,
amplitude,
num_div,
filename=filename)
else:
animation.write_POSCAR(band_index,
amplitude,
num_div)
return True
def write_animation(self,
q_point=None,
anime_type='v_sim',
band_index=None,
amplitude=None,
num_div=None,
shift=None,
filename=None):
if q_point == None:
animation = Animation([0, 0, 0],
self._dynamical_matrix,
self._primitive,
shift=shift)
else:
animation = Animation(q_point,
self._dynamical_matrix,
self._primitive,
shift=shift)
if anime_type == 'v_sim':
if amplitude:
amplitude_ = amplitude
else:
amplitude_ = 1.0
if filename:
animation.write_v_sim(amplitude=amplitude_,
factor=self._factor,
filename=filename)
else:
animation.write_v_sim(amplitude=amplitude_,
factor=self._factor)
if (anime_type == 'arc' or anime_type == 'xyz' or anime_type == 'jmol'
or anime_type == 'poscar'):
if band_index == None or amplitude == None or num_div == None:
print "Parameters are not correctly set for animation."
sys.exit(1)
if anime_type == 'arc' or anime_type == None:
if filename:
animation.write_arc(band_index,
amplitude,
num_div,
filename=filename)
else:
animation.write_arc(band_index, amplitude, num_div)
if anime_type == 'xyz':
if filename:
animation.write_xyz(band_index,
amplitude,
num_div,
self._factor,
filename=filename)
else:
animation.write_xyz(band_index, amplitude, num_div,
self._factor)
if anime_type == 'jmol':
if filename:
animation.write_xyz_jmol(amplitude=amplitude,
factor=self._factor,
filename=filename)
else:
animation.write_xyz_jmol(amplitude=amplitude,
factor=self._factor)
if anime_type == 'poscar':
if filename:
animation.write_POSCAR(band_index,
amplitude,
num_div,
filename=filename)
else:
animation.write_POSCAR(band_index, amplitude, num_div)
def write_animation(self,
q_point=None,
anime_type='v_sim',
band_index=None,
amplitude=None,
num_div=None,
shift=None,
filename=None):
self._set_dynamical_matrix()
if q_point is None:
animation = Animation([0, 0, 0],
self._dynamical_matrix,
shift=shift)
else:
animation = Animation(q_point,
self._dynamical_matrix,
shift=shift)
if anime_type == 'v_sim':
if amplitude:
amplitude_ = amplitude
else:
amplitude_ = 1.0
if filename:
animation.write_v_sim(amplitude=amplitude_,
factor=self._factor,
filename=filename)
else:
animation.write_v_sim(amplitude=amplitude_,
factor=self._factor)
if (anime_type == 'arc' or
anime_type == 'xyz' or
anime_type == 'jmol' or
anime_type == 'poscar'):
if band_index is None or amplitude is None or num_div is None:
print "Parameters are not correctly set for animation."
sys.exit(1)
if anime_type == 'arc' or anime_type is None:
if filename:
animation.write_arc(band_index,
amplitude,
num_div,
filename=filename)
else:
animation.write_arc(band_index,
amplitude,
num_div)
if anime_type == 'xyz':
if filename:
animation.write_xyz(band_index,
amplitude,
num_div,
self._factor,
filename=filename)
else:
animation.write_xyz(band_index,
amplitude,
num_div,
self._factor)
if anime_type == 'jmol':
if filename:
animation.write_xyz_jmol(amplitude=amplitude,
factor=self._factor,
filename=filename)
else:
animation.write_xyz_jmol(amplitude=amplitude,
factor=self._factor)
if anime_type == 'poscar':
if filename:
animation.write_POSCAR(band_index,
amplitude,
num_div,
filename=filename)
else:
animation.write_POSCAR(band_index,
amplitude,
num_div)
def write_animation(self,
q_point=None,
anime_type='v_sim',
band_index=None,
amplitude=None,
num_div=None,
shift=None,
filename=None):
if self._dynamical_matrix is None:
print("Warning: Dynamical matrix has not yet built.")
return False
if q_point is None:
animation = Animation([0, 0, 0],
self._dynamical_matrix,
shift=shift)
else:
animation = Animation(q_point,
self._dynamical_matrix,
shift=shift)
if anime_type == 'v_sim':
if amplitude:
amplitude_ = amplitude
else:
amplitude_ = 1.0
if filename:
animation.write_v_sim(amplitude=amplitude_,
factor=self._factor,
filename=filename)
else:
animation.write_v_sim(amplitude=amplitude_,
factor=self._factor)
if (anime_type == 'arc' or
anime_type == 'xyz' or
anime_type == 'jmol' or
anime_type == 'poscar'):
if band_index is None or amplitude is None or num_div is None:
print("Warning: Parameters are not correctly set for "
"animation.")
return False
if anime_type == 'arc' or anime_type is None:
if filename:
animation.write_arc(band_index,
amplitude,
num_div,
filename=filename)
else:
animation.write_arc(band_index,
amplitude,
num_div)
if anime_type == 'xyz':
if filename:
animation.write_xyz(band_index,
amplitude,
num_div,
self._factor,
filename=filename)
else:
animation.write_xyz(band_index,
amplitude,
num_div,
self._factor)
if anime_type == 'jmol':
if filename:
animation.write_xyz_jmol(amplitude=amplitude,
factor=self._factor,
filename=filename)
else:
animation.write_xyz_jmol(amplitude=amplitude,
factor=self._factor)
if anime_type == 'poscar':
if filename:
animation.write_POSCAR(band_index,
amplitude,
num_div,
filename=filename)
else:
animation.write_POSCAR(band_index,
amplitude,
num_div)
return True