def addPhase(self, name, parset, periodic=True):
"""Add a phase that goes into the PDF calculation.
name -- A name to give the generator that will manage the PDF
calculation from the passed parameter phase. The parset
will be accessible via the name "phase" as an attribute
of the generator, e.g., contribution.name.phase, where
'contribution' is this contribution and 'name' is passed
name.
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. If this is
True (default), then a PDFGenerator will be used to
calculate the PDF from the phase. Otherwise, a
DebyePDFGenerator will be used. Note that some structures
do not support periodicity, in which case this may be
ignored.
Returns the new phase (ParameterSet appropriate for what was passed in
stru.)
"""
# Based on periodic, create the proper generator.
if periodic:
from diffpy.srfit.pdf.pdfgenerator import PDFGenerator
gen = PDFGenerator(name)
else:
from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator
gen = DebyePDFGenerator(name)
# Set up the generator
gen.setPhase(parset, periodic)
self._setupGenerator(gen)
return gen.phase
def addPhase(self, name, parset, periodic = True):
"""Add a phase that goes into the PDF calculation.
name -- A name to give the generator that will manage the PDF
calculation from the passed parameter phase. The parset
will be accessible via the name "phase" as an attribute
of the generator, e.g., contribution.name.phase, where
'contribution' is this contribution and 'name' is passed
name.
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. If this is
True (default), then a PDFGenerator will be used to
calculate the PDF from the phase. Otherwise, a
DebyePDFGenerator will be used. Note that some structures
do not support periodicity, in which case this may be
ignored.
Returns the new phase (ParameterSet appropriate for what was passed in
stru.)
"""
# Based on periodic, create the proper generator.
if periodic:
from diffpy.srfit.pdf.pdfgenerator import PDFGenerator
gen = PDFGenerator(name)
else:
from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator
gen = DebyePDFGenerator(name)
# Set up the generator
gen.setPhase(parset, periodic)
self._setupGenerator(gen)
return gen.phase
def addStructure(self, name, stru, periodic=True):
"""Add a phase that goes into the PDF calculation.
name -- A name to give the generator that will manage the PDF
calculation from the passed structure. The adapted
structure will be accessible via the name "phase" as an
attribute of the generator, e.g.
contribution.name.phase, where 'contribution' is this
contribution and 'name' is passed name.
(default), then the name will be set as "phase".
stru -- diffpy.Structure.Structure, pyobjcryst.crystal.Crystal or
pyobjcryst.molecule.Molecule instance. Default None.
periodic -- The structure should be treated as periodic. If this is
True (default), then a PDFGenerator will be used to
calculate the PDF from the phase. Otherwise, a
DebyePDFGenerator will be used. Note that some structures
do not support periodicity, in which case this may be
ignored.
Returns the new phase (ParameterSet appropriate for what was passed in
stru.)
"""
# Based on periodic, create the proper generator.
if periodic:
from diffpy.srfit.pdf.pdfgenerator import PDFGenerator
gen = PDFGenerator(name)
else:
from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator
gen = DebyePDFGenerator(name)
# Set up the generator
gen.setStructure(stru, "phase", periodic)
self._setupGenerator(gen)
return gen.phase
def addStructure(self, name, stru, periodic = True):
"""Add a phase that goes into the PDF calculation.
name -- A name to give the generator that will manage the PDF
calculation from the passed structure. The adapted
structure will be accessible via the name "phase" as an
attribute of the generator, e.g.
contribution.name.phase, where 'contribution' is this
contribution and 'name' is passed name.
(default), then the name will be set as "phase".
stru -- diffpy.Structure.Structure, pyobjcryst.crystal.Crystal or
pyobjcryst.molecule.Molecule instance . Default None.
periodic -- The structure should be treated as periodic. If this is
True (default), then a PDFGenerator will be used to
calculate the PDF from the phase. Otherwise, a
DebyePDFGenerator will be used. Note that some structures
do not support periodicity, in which case this may be
ignored.
Returns the new phase (ParameterSet appropriate for what was passed in
stru.)
"""
# Based on periodic, create the proper generator.
if periodic:
from diffpy.srfit.pdf.pdfgenerator import PDFGenerator
gen = PDFGenerator(name)
else:
from diffpy.srfit.pdf.debyepdfgenerator import DebyePDFGenerator
gen = DebyePDFGenerator(name)
# Set up the generator
gen.setStructure(stru, "phase", periodic)
self._setupGenerator(gen)
return gen.phase
