def _run(self):
self._set_best_arguments_of_vectors_and_supercell()
max_num_op = 0
best_cells = []
points_on_sphere = []
for i, point in enumerate(self._get_all_points_on_sphere()):
modcell = self._get_cell_with_modulation(
self._get_modulation(point))
symmetry = get_symmetry_dataset(modcell,
tolerance=self._symmetry_tolerance)
if self._store_all:
self._all_cells.append(modcell)
refined_cell = get_crystallographic_cell(
modcell, tolerance=self._symmetry_tolerance)
num_op = len(symmetry['rotations'])
if num_op > max_num_op:
max_num_op = num_op
best_cells = [refined_cell]
points_on_sphere = [point.copy()]
if num_op == max_num_op:
is_found = True
for bc in best_cells:
if xtal_compare(bc,
refined_cell,
tolerance=self._symmetry_tolerance,
angle_tolerance=1.0):
is_found = False
break
if is_found:
best_cells.append(refined_cell)
points_on_sphere.append(point.copy())
self._points_on_sphere = points_on_sphere
def _find_equivalent_crystal_structure(self, cell):
for tid in self._ancestral_cells:
if xtal_compare(self._ancestral_cells[tid],
cell,
tolerance=self._symmetry_tolerance,
angle_tolerance=1.0):
return tid
return 0
def _find_equivalent_crystal_structure(self, cell):
for tid in self._ancestral_cells:
if xtal_compare(self._ancestral_cells[tid],
cell,
tolerance=self._symmetry_tolerance,
angle_tolerance=1.0):
return tid
return 0
def _run(self):
self._set_vectors_and_supercell()
max_num_op = 0
best_cells = []
best_spacegroup_types = []
points_on_sphere = []
phase_shifts = self._get_phase_shifts_at_lattice_points()
for point in self._get_phases():
modulation = self._get_modulation(point)
for phase in phase_shifts:
amplitude = self._get_normalize_amplitude(modulation / phase)
modcell = self._get_cell_with_modulation(
modulation / phase * amplitude)
symmetry = get_symmetry_dataset(
modcell, tolerance=self._symmetry_tolerance)
num_op = len(symmetry['rotations'])
if num_op > max_num_op:
max_num_op = num_op
best_cells = [modcell]
best_spacegroup_types = [symmetry['number']]
points_on_sphere = [[point, phase, amplitude]]
elif num_op == max_num_op:
if symmetry['number'] in best_spacegroup_types:
cell_in_best_cells = False
for bc in best_cells:
if xtal_compare(
bc,
modcell,
tolerance=self._symmetry_tolerance,
angle_tolerance=1.0):
cell_in_best_cells = True
break
if not cell_in_best_cells:
best_cells.append(modcell)
points_on_sphere.append([point, phase, amplitude])
else:
best_cells.append(modcell)
points_on_sphere.append([point, phase, amplitude])
best_spacegroup_types.append(symmetry['number'])
self._points_on_sphere = points_on_sphere
def _run(self):
self._set_vectors_and_supercell()
max_num_op = 0
best_cells = []
best_spacegroup_types = []
points_on_sphere = []
phase_shifts = self._get_phase_shifts_at_lattice_points()
for point in self._get_phases():
modulation = self._get_modulation(point)
for phase in phase_shifts:
amplitude = self._get_normalize_amplitude(modulation / phase)
modcell = self._get_cell_with_modulation(modulation / phase *
amplitude)
symmetry = get_symmetry_dataset(
modcell, tolerance=self._symmetry_tolerance)
num_op = len(symmetry['rotations'])
if num_op > max_num_op:
max_num_op = num_op
best_cells = [modcell]
best_spacegroup_types = [symmetry['number']]
points_on_sphere = [[point, phase, amplitude]]
elif num_op == max_num_op:
if symmetry['number'] in best_spacegroup_types:
cell_in_best_cells = False
for bc in best_cells:
if xtal_compare(bc,
modcell,
tolerance=self._symmetry_tolerance,
angle_tolerance=1.0):
cell_in_best_cells = True
break
if not cell_in_best_cells:
best_cells.append(modcell)
points_on_sphere.append([point, phase, amplitude])
else:
best_cells.append(modcell)
points_on_sphere.append([point, phase, amplitude])
best_spacegroup_types.append(symmetry['number'])
self._points_on_sphere = points_on_sphere
def _run(self):
self._set_best_arguments_of_vectors_and_supercell()
max_num_op = 0
best_cells = []
points_on_sphere = []
for i, point in enumerate(self._get_all_points_on_sphere()):
modcell = self._get_cell_with_modulation(
self._get_modulation(point))
symmetry = get_symmetry_dataset(
modcell, tolerance=self._symmetry_tolerance)
if self._store_all:
self._all_cells.append(modcell)
refined_cell = get_crystallographic_cell(
modcell,
tolerance=self._symmetry_tolerance)
num_op = len(symmetry['rotations'])
if num_op > max_num_op:
max_num_op = num_op
best_cells = [refined_cell]
points_on_sphere = [point.copy()]
if num_op == max_num_op:
is_found = True
for bc in best_cells:
if xtal_compare(bc,
refined_cell,
tolerance=self._symmetry_tolerance,
angle_tolerance=1.0):
is_found = False
break
if is_found:
best_cells.append(refined_cell)
points_on_sphere.append(point.copy())
self._points_on_sphere = points_on_sphere
