def declare_rounding_property(o):
'''
Declares the properties needed for rounding.
'''
rounding = StringListValidator()
rounding.addAllowedValue(ROUNDING_NONE)
rounding.addAllowedValue(ROUNDING_TEN_TO_INT)
o.declareProperty(name=PROP_NAME_ROUNDING_MODE,
defaultValue=ROUNDING_NONE, validator=rounding,
direction=Direction.Input, doc='Bin width rounding')
def declare_rounding_property(o):
'''
Declares the properties needed for rounding.
'''
rounding = StringListValidator()
rounding.addAllowedValue(ROUNDING_NONE)
rounding.addAllowedValue(ROUNDING_TEN_TO_INT)
o.declareProperty(name=PROP_NAME_ROUNDING_MODE,
defaultValue=ROUNDING_NONE,
validator=rounding,
direction=Direction.Input,
doc='Bin width rounding')
def PyInit(self):
validator = StringListValidator()
validator.addAllowedValue(self._allowed)
self.declareProperty("Input", "", validator)
def PyInit(self):
validator = StringListValidator()
validator.addAllowedValue(self._allowed)
self.declareProperty("Input", "", validator)
def PyInit(self):
self.declareProperty(StringArrayProperty('InputWorkspace', direction=Direction.Input, validator=ADSValidator()),
doc="Input MD workspace (in Q-space) to use for peak finding")
cell_type = StringListValidator()
cell_type.addAllowedValue("Cubic")
cell_type.addAllowedValue("Hexagonal")
cell_type.addAllowedValue("Rhombohedral")
cell_type.addAllowedValue("Tetragonal")
cell_type.addAllowedValue("Orthorhombic")
cell_type.addAllowedValue("Monoclinic")
cell_type.addAllowedValue("Triclinic")
self.declareProperty("CellType", "", cell_type, doc="Cell type to use for UB refining")
centering_type = StringListValidator()
centering_type.addAllowedValue("F")
centering_type.addAllowedValue("I")
centering_type.addAllowedValue("C")
centering_type.addAllowedValue("P")
centering_type.addAllowedValue("R")
self.declareProperty("Centering", "P", centering_type, doc="Centering to use for selecting cells")
# Some of the options to pass through to FindPeaksMD (options like CalculateGoniometerForCW, FlipX, etc are
# assumed to be True)
self.declareProperty("MaxPeaks", 1000, doc="Maximum number of peaks to find.")
self.declareProperty("PeakDistanceThreshold", 0.25, doc="Threshold distance for rejecting peaks that are found "
"to be too close from each other")
# Having this number too low will likely cause FindUBUsingFFT to fail since not enough peaks will be found
self.declareProperty("DensityThresholdFactor", 2000.0,
doc="Scaling factor which the overall signal density will be multiplied by to determine "
"a threshold for determining peaks.")
self.declareProperty("Wavelength", FloatPropertyWithValue.EMPTY_DBL,
doc="Wavelength value to use only if one was not found in the sample log")
# Lattice parameter validators from same as FindUBUsingLatticeParameters
self.declareProperty("UseLattice", False, direction=Direction.Input,
doc="Whether to refine UB matrix based on given lattice parameters")
self.declareProperty("LatticeA", FloatPropertyWithValue.EMPTY_DBL, doc="The a value of the lattice")
self.declareProperty("LatticeB", FloatPropertyWithValue.EMPTY_DBL, doc="The b value of the lattice")
self.declareProperty("LatticeC", FloatPropertyWithValue.EMPTY_DBL, doc="The c value of the lattice")
self.declareProperty("LatticeAlpha", FloatPropertyWithValue.EMPTY_DBL, doc="The alpha value of the lattice")
self.declareProperty("LatticeBeta", FloatPropertyWithValue.EMPTY_DBL, doc="The beta value of the lattice")
self.declareProperty("LatticeGamma", FloatPropertyWithValue.EMPTY_DBL, doc="The gamma value of the lattice")
self.declareProperty(WorkspaceProperty("OutputWorkspace", defaultValue="", direction=Direction.Output,
optional=PropertyMode.Mandatory), doc="Output peaks workspace")
lattice_params = ["LatticeA", "LatticeB", "LatticeC", "LatticeAlpha", "LatticeBeta", "LatticeGamma"]
for param in lattice_params:
self.setPropertyGroup(param, "Lattice Settings")
self.setPropertySettings(param, EnabledWhenProperty("UseLattice", PropertyCriterion.IsNotDefault))
def PyInit(self):
self.declareProperty(
StringArrayProperty("InputWorkspace",
direction=Direction.Input,
validator=ADSValidator()),
doc="Input MDEvent workspace to use for integration")
self.declareProperty(
StringArrayProperty("PeaksWorkspace",
direction=Direction.Input,
validator=ADSValidator()),
doc="Peaks workspace containing peaks to integrate")
positive_val = FloatBoundedValidator(lower=0.0)
self.declareProperty(
"PeakRadius",
defaultValue=1.0,
validator=positive_val,
doc="Fixed radius around each peak position in which to integrate"
" (same units as input workspace) ")
self.declareProperty(
"BackgroundInnerRadius",
defaultValue=0.0,
validator=positive_val,
doc="Inner radius used to evaluate the peak background")
self.declareProperty(
"BackgroundOuterRadius",
defaultValue=0.0,
validator=positive_val,
doc="Outer radius used to evaluate the peak background")
self.declareProperty(
"ApplyLorentz",
defaultValue=True,
doc=
"Whether the Lorentz correction should be applied to the integrated peaks"
)
self.declareProperty(
"RemoveZeroIntensity",
defaultValue=True,
doc="If to remove peaks with 0 or less intensity from the output")
formats = StringListValidator()
formats.addAllowedValue("SHELX")
formats.addAllowedValue("Fullprof")
self.declareProperty(
"OutputFormat",
defaultValue="SHELX",
validator=formats,
doc="Save direction cosines in HKL, or the fullprof format")
self.declareProperty(
FileProperty(name="OutputFile",
defaultValue="",
direction=Direction.Input,
action=FileAction.OptionalSave),
doc="Filepath to save the integrated peaks workspace in HKL format"
)
self.declareProperty(
WorkspaceProperty("OutputWorkspace",
defaultValue="",
direction=Direction.Output,
optional=PropertyMode.Mandatory),
doc=
"Output peaks workspace (copy of input with updated peak intensities)"
)
