def combine_parameters(conf):
# Get and combine selected parameters
parameters = []
gets = [get_atoms_connections(conf) + get_rings(conf) +
get_angles_distribution(conf) + get_atoms_distribution(conf)]
for get in gets:
parameters += get
return parameters
def combine_parameters(conf):
# Get and combine selected parameters
parameters = []
gets = [
get_atoms_connections(conf) + get_rings(conf) +
get_angles_distribution(conf) + get_atoms_distribution(conf)
]
for get in gets:
parameters += get
return parameters
def distribution_vec(self, data):
"""Return atomic distribution measure."""
# Center the atoms, works better for some utility functions.
data.set_cell([self.cell_size, self.cell_size, self.cell_size])
data.center()
# WARNING: Will be set permanently whichever atom is first passed.
if self.atom_types is None:
msg = 'atom_types variable will be set permanently to whichever '
msg += 'atom object is first passed'
warnings.warn(msg)
self.atom_types = sorted(frozenset(self.get_atomic_numbers(data)))
# Get the atomic distribution of each atom type.
dist = []
for i in self.atom_types:
dist += get_atoms_distribution(data,
number_of_bins=self.nbin,
no_count_types=[i])
return dist