def __init__(self, name = "pdf"):
"""Initialize the generator.
"""
from diffpy.srreal.pdfcalculator import PDFCalculator
BasePDFGenerator.__init__(self, name)
self._setCalculator(PDFCalculator())
return
def __init__(self, name="pdf"):
"""Initialize the generator.
"""
BasePDFGenerator.__init__(self, name)
self._setCalculator(PDFCalculator())
return
def __init__(self, name = "pdf"):
"""Initialize the generator.
"""
BasePDFGenerator.__init__(self, name)
self._setCalculator(DebyePDFCalculator())
return
def setPhase(self, parset, periodic=None):
"""Set the phase that will be used to calculate the PDF.
"""
if periodic == None:
periodic = self.periodic
return BasePDFGenerator.setPhase(self, parset, periodic)
def __init__(self, name="pdf", mode='pdf'):
"""Initialize the generator.
"""
self.mode = mode
self.dPDFmode = None
BasePDFGenerator.__init__(self, name)
if mode == 'pdf':
self._setCalculator(PDFCalculator())
self.periodic = True
elif mode == 'debye':
self._setCalculator(DebyePDFCalculator())
self.periodic = False
else:
raise TypeError('PDF generator mode wrong, should be "pdf" or "debye"')
return
def setPhase(self, parset, periodic = False):
"""Set the phase that will be used to calculate the PDF.
Set the phase directly with a DiffpyStructureParSet,
ObjCrystCrystalParSet or ObjCrystMoleculeParSet that adapts a structure
object (from diffpy or pyobjcryst). The passed ParameterSet will be
managed by this generator.
parset -- A SrRealParSet that holds the structural information.
This can be used to share the phase between multiple
BasePDFGenerators, and have the changes in one reflect in
another.
periodic -- The structure should be treated as periodic (default True).
Note that some structures do not support periodicity, in
which case this will be ignored.
"""
return BasePDFGenerator.setPhase(self, parset, periodic)
def setPhase(self, parset, periodic = False):
"""Set the phase that will be used to calculate the PDF.
Set the phase directly with a DiffpyStructureParSet,
ObjCrystCrystalParSet or ObjCrystMoleculeParSet that adapts a structure
object (from diffpy or pyobjcryst). The passed ParameterSet will be
managed by this generator.
parset -- A SrRealParSet that holds the structural information.
This can be used to share the phase between multiple
BasePDFGenerators, and have the changes in one reflect in
another.
periodic -- The structure should be treated as periodic (default True).
Note that some structures do not support periodicity, in
which case this will be ignored.
"""
return BasePDFGenerator.setPhase(self, parset, periodic)
def setStructure(self, stru, name = "phase", periodic = False):
"""Set the structure that will be used to calculate the PDF.
This creates a DiffpyStructureParSet, ObjCrystCrystalParSet or
ObjCrystMoleculeParSet that adapts stru to a ParameterSet interface.
See those classes (located in diffpy.srfit.structure) for how they are
used. The resulting ParameterSet will be managed by this generator.
stru -- diffpy.Structure.Structure, pyobjcryst.crystal.Crystal or
pyobjcryst.molecule.Molecule instance . Default None.
name -- A name to give to the managed ParameterSet that adapts stru
(default "phase").
periodic -- The structure should be treated as periodic (default
False). Note that some structures do not support
periodicity, in which case this will have no effect on the
PDF calculation.
"""
return BasePDFGenerator.setStructure(self, stru, name, periodic)
def setStructure(self, stru, name = "phase", periodic = False):
"""Set the structure that will be used to calculate the PDF.
This creates a DiffpyStructureParSet, ObjCrystCrystalParSet or
ObjCrystMoleculeParSet that adapts stru to a ParameterSet interface.
See those classes (located in diffpy.srfit.structure) for how they are
used. The resulting ParameterSet will be managed by this generator.
stru -- diffpy.structure.Structure, pyobjcryst.crystal.Crystal or
pyobjcryst.molecule.Molecule instance. Default None.
name -- A name to give to the managed ParameterSet that adapts stru
(default "phase").
periodic -- The structure should be treated as periodic (default
False). Note that some structures do not support
periodicity, in which case this will have no effect on the
PDF calculation.
"""
return BasePDFGenerator.setStructure(self, stru, name, periodic)
