Source code for httk.atomistic.spacegroup

#
#    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 import HttkObject, httk_typed_init
from httk.core import FracVector
from httk.atomistic.spacegrouputils import *


[docs]class Spacegroup(HttkObject): """ Represents a spacegroup """ @httk_typed_init({'hall_symbol': [str]}, index=['hall_symbol']) def __init__(self, hall_symbol): """ Private constructor, as per httk coding guidelines. Use .create method instead. """ super(Spacegroup, self).__init__() self.hall_symbol = hall_symbol
[docs] @classmethod def create(cls, spacegroup=None, hall_symbol=None, hm_symbol=None, spacegroupnumber=None, setting=None, symops=None): """ Create a new spacegroup object, Give ONE OF hall_symbol or spacegroup. hall_symbol = a string giving the hall symbol of the spacegroup spacegroup = a spacegroup on any reasonable format that can be parsed, e.g., an integer (spacegroup number) setting = if only a spacegroup number is given, this allows also specifying a setting. """ if isinstance(spacegroup, Spacegroup): return spacegroup #print("Creating spacegroup:",spacegroup, hall_symbol, hm_symbol, spacegroupnumber, setting, symops) hall = None if hall_symbol is not None or hm_symbol is not None or spacegroupnumber is not None or setting is not None or symops is not None: halls = spacegroup_filter_specific(hall_symbol, hm_symbol, spacegroupnumber, setting, symops) if len(halls) == 1: hall = halls[0] if hall is None and spacegroup is not None: hall = spacegroup_parse(spacegroup) if hall is not None: return cls(hall) raise Exception("Spacegroup.create: not enough input parameters given to create a spacegroup object.")
@property def number_and_setting(self): return spacegroup_get_number_and_setting(self.hall_symbol) @property def number(self): return spacegroup_get_number_and_setting(self.hall_symbol)[0]
[docs]def main(): pass
if __name__ == "__main__": main()