def setStructure(self, stru, name="phase", periodic=True):
"""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
True). Note that some structures do not support
periodicity, in which case this will have no effect on the
PDF calculation.
"""
# Create the ParameterSet
parset = struToParameterSet(name, stru)
# Set the phase
self.setPhase(parset, periodic)
return
def setStructure(self, stru, name = "phase", periodic = True):
"""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
True). Note that some structures do not support
periodicity, in which case this will have no effect on the
PDF calculation.
"""
# Create the ParameterSet
parset = struToParameterSet(name, stru)
# Set the phase
self.setPhase(parset, periodic)
return
def setStructure(self, stru, name=None):
"""Set the structure that will be used to calculate the PDF.
periodic is determined according to stru if not specfied
if self.periodic is not same as self.periodic then raise error
"""
self.stru = stru
# Create the ParameterSet
name = stru.name if name == None else name
if stru.periodic == self.periodic:
periodic = self.periodic
else:
raise TypeError('stru.periodic != generator.periodic')
if isinstance(stru, StructureExt):
parset = StructureExtParSet(name, stru)
elif isinstance(stru, Molecule):
parset = ObjCrystMoleculeParSetExt(name, stru)
else:
parset = struToParameterSet(name, stru)
# Set the phase
self.setPhase(parset, periodic)
for par in stru._params:
self.addParameter(ParameterAdapter(par, stru, attr=par))
return