def read(self, filename, format='pwinput'):
"""Load structure from a file, any original data become lost.
l
filename -- file to be loaded
format -- structure formats
'pwinput' ( pw.x input, default), 'pwoutput' (pw.x output),
'bratoms', 'cif', 'discus', 'pdb', 'pdffit', 'rawxyz',
'xcfg', 'xyz'
Return instance of data Parser used to process file. This
can be inspected for information related to particular format.
"""
from qecalc.qetask.qeparser.qestructureparser import parser_index
if self._qeInput == None:
from qecalc.qetask.qeparser.pwinput import PWInput
self._qeInput = PWInput()
self._qeInput.structure = self
#self._qeInput.parse()
if format in parser_index:
module = __import__("qestructureparser.P_" + format, globals(), \
locals(), ['P_' + format], -1)
parser = module.getParser(self._qeInput)
new_structure = parser.parse(filename)
else:
diffpyStruct = Structure()
parser = diffpyStruct.read(filename, format=format)
new_structure = QEStructure(qeInput=self._qeInput)
new_structure._setStructureFromDiffpyStructure(diffpyStruct, \
massList = [], psList = [], ibrav = 0)
new_structure.lattice._qeInput.update(forceUpdate=True)
self.__Init(new_structure)
return parser
def read(self, filename, format = 'pwinput'):
"""Load structure from a file, any original data become lost.
l
filename -- file to be loaded
format -- structure formats
'pwinput' ( pw.x input, default), 'pwoutput' (pw.x output),
'bratoms', 'cif', 'discus', 'pdb', 'pdffit', 'rawxyz',
'xcfg', 'xyz'
Return instance of data Parser used to process file. This
can be inspected for information related to particular format.
"""
from qecalc.qetask.qeparser.qestructureparser import parser_index
if self._qeInput == None:
from qecalc.qetask.qeparser.pwinput import PWInput
self._qeInput = PWInput()
#self._qeInput.parse()
if format in parser_index:
module = __import__("qestructureparser.P_" + format, globals(), \
locals(), ['P_' + format], -1)
parser = module.getParser(self._qeInput)
new_structure = parser.parse(filename)
else:
diffpyStruct = Structure()
parser = diffpyStruct.read(filename, format = format)
new_structure = QEStructure(qeInput = self._qeInput)
new_structure._setStructureFromDiffpyStructure(diffpyStruct, \
massList = [], psList = [], ibrav = 0)
new_structure.lattice._qeInput.update( forceUpdate = True )
self.__Init(new_structure)
return parser
def read(self, filename, format='auto'):
"""Same as Structure.read, but update spcgr value in
self.pdffit when parser can get spacegroup.
Return instance of StructureParser used to load the data.
See Structure.read() for more info.
"""
p = Structure.read(self, filename, format)
sg = getattr(p, 'spacegroup', None)
if sg: self.pdffit['spcgr'] = sg.short_name
return p
