def cluster_cutting(atom):
Ini = Components.IniReader()
path = Ini.project_path
project_name, system_type, group_type, lattice_parameter, number_atoms, geometry, fixed_atoms = Ini.get_basic_info(
)
central_atoms, factors, deleted_atoms, coord, add_h, out_layer_number = Ini.get_cluster(
)
cutting_setting = [coord, add_h]
geo_file = os.path.join(os.path.join(path, 'geo_opt'), 'geo_opt.out')
cluster_path = os.path.join(path, 'cluster')
FacCal = Cluster.FactorCalculator(
atom,
cluster_path,
geo_file,
factors=factors,
name=project_name,
central_atoms=central_atoms,
fixed_atoms=fixed_atoms,
cutting_setting=cutting_setting,
)
# FacCal.get_cluster()
print('***' * 30)
print(atom)
dimen = FacCal.dimensionality
if dimen == 2:
print('central axis: {}'.format(FacCal.center))
else:
print('central point: {}'.format(FacCal.center))
print('---' * 30)
dis_fac = FacCal.get_distance_to_center(fraction=True)
print('factor of distance: ', dis_fac)
print('---' * 30)
a_fac = FacCal.get_distance_to_vector(vec=1, fraction=True)
print('factor of lattice vector 1: ', a_fac)
print('---' * 30)
b_fac = FacCal.get_distance_to_vector(vec=2, fraction=True)
print('factor of lattice vector 2: ', b_fac)
if dimen != 2:
c_fac = FacCal.get_distance_to_vector(vec=3, fraction=True)
print('---' * 30)
print('factor of lattice vector 3: ', c_fac)
print('***' * 30)
def test_FactorCalculator(Cluster):
Cluster.FactorCalculator(Cluster)
