def __init__(self):
StructureParser.__init__(self)
self.format = "discus"
# helper variables
self.nl = None
self.lines = None
self.line = None
self.stru = None
self.ignored_lines = []
self.cell_read = False
self.ncell_read = False
return
def __init__(self, eps=None):
"""Initialize the parser for CIF structure files.
eps -- fractional coordinates cutoff for duplicate positions.
When None use the default for ExpandAsymmetricUnit.
"""
StructureParser.__init__(self)
self.format = "cif"
self.ciffile = None
self.stru = None
self.spacegroup = None
self.eps = eps
self.eau = None
self.asymmetric_unit = None
self.labelindex = {}
self.cif_sgname = None
pass
def __init__(self, eps=None):
"""Initialize the parser for CIF structure files.
eps -- fractional coordinates cutoff for duplicate positions.
When None use the default for ExpandAsymmetricUnit.
"""
StructureParser.__init__(self)
self.format = "cif"
self.ciffile = None
self.stru = None
self.spacegroup = None
self.eps = eps
self.eau = None
self.asymmetric_unit = None
self.labelindex = {}
self.cif_sgname = None
pass
def __init__(self):
StructureParser.__init__(self)
self.format = "pdffit"
self.ignored_lines = []
self.stru = None
return
def __init__(self):
StructureParser.__init__(self)
self.format = "xcfg"
return
def __init__(self, **kw):
StructureParser.__init__(self)
self.format = "auto"
self.pkw = kw
return
def __init__(self):
StructureParser.__init__(self)
self.format = "rawxyz"
return
def __init__(self, **kw):
StructureParser.__init__(self)
self.format = "auto"
self.pkw = kw
return
def __init__(self):
StructureParser.__init__(self)
self.format = "rawxyz"
return
def __init__(self):
StructureParser.__init__(self)
self.format = "pdffit"
self.ignored_lines = []
self.stru = None
return