Source code for httk.iface.ase_if
#
# The high-throughput toolkit (httk)
# Copyright (C) 2012-2015 Rickard Armiento
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU Affero General Public License as
# published by the Free Software Foundation, either version 3 of the
# License, or (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Affero General Public License for more details.
#
# You should have received a copy of the GNU Affero General Public License
# along with this program. If not, see <http://www.gnu.org/licenses/>.
#from httk.core.htdata import periodictable
from httk.atomistic.data import periodictable
from httk.core import *
[docs]def rc_structure_to_symbols_and_scaled_positions(struct):
symbols = []
for i in range(len(struct.rc_reduced_coordgroups)):
name = struct.assignments.symbols[i]
symbols += [name]*struct.rc_counts[i]
scaled_positions = struct.rc_reduced_coords
return symbols, scaled_positions
[docs]def uc_structure_to_symbols_and_scaled_positions(struct):
symbols = []
for i in range(len(struct.uc_reduced_coordgroups)):
name = struct.assignments.symbols[i]
symbols += [name]*struct.uc_counts[i]
scaled_positions = struct.uc_reduced_coords
return symbols, scaled_positions