def __init__(self,
poscar_string,
transformations=None,
extend_collection=False):
tstruct = TransformedStructure.from_poscar_string(poscar_string, [])
super().__init__([tstruct],
transformations,
extend_collection=extend_collection)
def __init__(self,
poscar_string,
transformations=None,
extend_collection=False):
tstruct = TransformedStructure.from_poscar_string(poscar_string, [])
StandardTransmuter.__init__(self, [tstruct],
transformations,
extend_collection=extend_collection)
def __init__(self, poscar_string, transformations=None, extend_collection=False):
"""
Args:
poscar_string: List of POSCAR strings
transformations: New transformations to be applied to all
structures.
extend_collection: Whether to use more than one output structure
from one-to-many transformations.
"""
tstruct = TransformedStructure.from_poscar_string(poscar_string, [])
super().__init__(
[tstruct], transformations, extend_collection=extend_collection
)
def __init__(self, poscar_string, transformations=None,
extend_collection=False):
"""
Args:
poscar_string:
List of POSCAR strings
transformations:
New transformations to be applied to all structures.
extend_collection:
Whether to use more than one output structure from one-to-many
transformations.
"""
tstruct = TransformedStructure.from_poscar_string(poscar_string, [])
StandardTransmuter.__init__(self, [tstruct], transformations,
extend_collection=extend_collection)
def __init__(self, poscar_string, transformations=[], extend_collection=False):
"""
Generates a transmuter from a sequence of POSCARs.
Args:
poscar_string:
List of POSCAR strings
transformations:
New transformations to be applied to all structures.
primitive:
Whether to generate the primitive cell from the cif.
extend_collection:
Whether to use more than one output structure from one-to-many
transformations.
"""
transformed_structures = []
transformed_structures.append(TransformedStructure.from_poscar_string(poscar_string, []))
StandardTransmuter.__init__(self, transformed_structures, transformations, extend_collection=extend_collection)
def from_filenames(poscar_filenames, transformations=None, extend_collection=False):
"""
Convenient constructor to generates a POSCAR transmuter from a list of
POSCAR filenames.
Args:
poscar_filenames: List of POSCAR filenames
transformations: New transformations to be applied to all
structures.
extend_collection:
Same meaning as in __init__.
"""
tstructs = []
for filename in poscar_filenames:
with open(filename, "r") as f:
tstructs.append(TransformedStructure.from_poscar_string(f.read(), []))
return StandardTransmuter(
tstructs, transformations, extend_collection=extend_collection
)
def __init__(self, poscar_string, transformations=None,
extend_collection=False):
tstruct = TransformedStructure.from_poscar_string(poscar_string, [])
StandardTransmuter.__init__(self, [tstruct], transformations,
extend_collection=extend_collection)
def __init__(self, poscar_string, transformations=None,
extend_collection=False):
tstruct = TransformedStructure.from_poscar_string(poscar_string, [])
super(PoscarTransmuter, self).__init__([tstruct], transformations,
extend_collection=extend_collection)
def from_filenames(poscar_filenames, transformations=[], extend_collection=False):
transformed_structures = []
for filename in poscar_filenames:
with open(filename, "r") as f:
transformed_structures.append(TransformedStructure.from_poscar_string(f.read(), []))
return StandardTransmuter(transformed_structures, transformations, extend_collection=extend_collection)
