def PyInit(self):
# Input
self.declareProperty(
StringArrayProperty(name="PeakWorkspaces",
direction=Direction.Input,
validator=ADSValidator()),
doc='List of peak workspaces to use (must be more than'
' two peaks workspaces and each must contain at least 6 peaks.')
positiveFloatValidator = FloatBoundedValidator(lower=0.0)
angleValidator = FloatBoundedValidator(lower=0.0, upper=180.0)
self.declareProperty(name="a",
defaultValue=-1.0,
direction=Direction.Input,
validator=positiveFloatValidator,
doc="Lattice parameter a")
self.declareProperty(name="b",
defaultValue=-1.0,
direction=Direction.Input,
validator=positiveFloatValidator,
doc="Lattice parameter b")
self.declareProperty(name="c",
defaultValue=-1.0,
direction=Direction.Input,
validator=positiveFloatValidator,
doc="Lattice parameter c")
self.declareProperty(name="alpha",
defaultValue=-1.0,
direction=Direction.Input,
validator=angleValidator,
doc="Lattice angle alpha")
self.declareProperty(name="beta",
defaultValue=-1.0,
direction=Direction.Input,
validator=angleValidator,
doc="Lattice angle beta")
self.declareProperty(name="gamma",
defaultValue=-1.0,
direction=Direction.Input,
validator=angleValidator,
doc="Lattice angle gamma")
self.declareProperty(name="Tolerance",
defaultValue=0.15,
direction=Direction.Input,
validator=positiveFloatValidator,
doc="Tolerance to index peaks in in H,K and L")
def PyInit(self):
self.declareProperty(StringArrayProperty('InputWorkspaces', direction=Direction.Input, validator=ADSValidator()),
doc='List of workspaces or group workspace containing workspaces to be merged.')
self.declareProperty(WorkspaceProperty('OutputWorkspace', '', direction=Direction.Output),
doc='The merged workspace.')
self.declareProperty(FloatArrayProperty('XMin', [], direction=Direction.Input),
doc='Array of minimum X values for each workspace.')
self.declareProperty(FloatArrayProperty('XMax', [], direction=Direction.Input),
doc='Array of maximum X values for each workspace.')
self.declareProperty('CalculateScale', True,
doc='Calculate scale factor when matching spectra.')
self.declareProperty('CalculateOffset', True,
doc='Calculate vertical shift when matching spectra.')
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 test_empty_constructor(self):
validator = ADSValidator()
self.assertTrue(validator.isMultipleSelectionAllowed())
self.assertFalse(validator.isOptional())
def PyInit(self):
self.declareProperty(
StringArrayProperty(
"InputWorkspace", direction=Direction.Input, validator=ADSValidator(),
),
doc="The main input workspace[s].",
)
self.declareProperty(
"BackgroundWorkspace",
"",
direction=Direction.Input,
doc="The background workspace to be subtracted.",
)
self.declareProperty(
MatrixWorkspaceProperty(
"CalibrationWorkspace",
"",
optional=PropertyMode.Optional,
direction=Direction.Input,
),
doc="The calibration (vandiaum) workspace.",
)
self.declareProperty(
"BackgroundScale",
1.0,
validator=FloatBoundedValidator(0.0),
doc="The background will be scaled by this number before being subtracted.",
)
self.declareProperty(
MaskWorkspaceProperty(
"MaskWorkspace",
"",
optional=PropertyMode.Optional,
direction=Direction.Input,
),
doc="The mask from this workspace will be applied before reduction",
)
self.copyProperties("ConvertSpectrumAxis", ["Target", "EFixed"])
self.copyProperties("ResampleX", ["XMin", "XMax", "NumberBins", "LogBinning"])
self.declareProperty(
"NormaliseBy",
"Monitor",
StringListValidator(["None", "Time", "Monitor"]),
"Normalise to monitor or time. ",
)
self.declareProperty(
"MaskAngle",
Property.EMPTY_DBL,
"Phi angle above which will be masked. See :ref:`MaskAngle <algm-MaskAngle>` for details.",
)
self.declareProperty(
MatrixWorkspaceProperty("OutputWorkspace", "", direction=Direction.Output),
doc="Output Workspace",
)
def PyInit(self):
self.declareProperty(
StringArrayProperty("InputWorkspace",
direction=Direction.Input,
validator=ADSValidator()),
doc=
"Workspace or comma-separated workspace list containing input MDHisto scan data."
)
self.declareProperty("Method",
direction=Direction.Input,
defaultValue="Fitted",
validator=StringListValidator(
["Counts", "CountsWithFitting", "Fitted"]),
doc="Integration method to use")
self.declareProperty(
"NumBackgroundPts",
direction=Direction.Input,
defaultValue=3,
validator=IntBoundedValidator(lower=0),
doc=
"Number of background points from beginning and end of scan to use for background estimation"
)
self.setPropertySettings(
"NumBackgroundPts",
EnabledWhenProperty("Method", PropertyCriterion.IsEqualTo,
"Counts"))
self.declareProperty(
"WidthScale",
direction=Direction.Input,
defaultValue=2,
validator=IntBoundedValidator(lower=0, exclusive=True),
doc=
"Controls integration range (+/- WidthScale/2*FWHM) defined around motor positions "
"for CountsWithFitting method")
self.setPropertySettings(
"WidthScale",
EnabledWhenProperty("Method", PropertyCriterion.IsEqualTo,
"CountsWithFitting"))
self.declareProperty(
IntArrayProperty("LowerLeft", [128, 128],
IntArrayLengthValidator(2),
direction=Direction.Input),
doc="Region of interest lower-left corner, in detector pixels")
self.declareProperty(
IntArrayProperty("UpperRight", [384, 384],
IntArrayLengthValidator(2),
direction=Direction.Input),
doc="Region of interest upper-right corner, in detector pixels")
self.declareProperty(
"StartX",
Property.EMPTY_DBL,
doc=
"The start of the scan axis fitting range in degrees, either omega or chi axis."
)
self.declareProperty(
"EndX",
Property.EMPTY_DBL,
doc=
"The end of the scan axis fitting range in degrees, either omega or chi axis."
)
self.declareProperty(
"ScaleFactor",
1.0,
doc="scale the integrated intensity by this value")
self.declareProperty(
"ChiSqMax",
10.0,
doc=
"Fitting resulting in chi-sqaured higher than this won't be added to the output"
)
self.declareProperty(
"SignalNoiseMin",
1.0,
doc=
"Minimum Signal/Noice ratio (Intensity/SigmaIntensity) of peak to be added to the output"
)
self.declareProperty("ApplyLorentz",
True,
doc="If to apply Lorentz Correction to intensity")
self.declareProperty(
"OutputFitResults",
False,
doc=
"This will output the fitting result workspace and a ROI workspace"
)
self.setPropertySettings(
"OutputFitResults",
EnabledWhenProperty("Method", PropertyCriterion.IsNotEqualTo,
"Counts"))
self.declareProperty(
"OptimizeQVector",
True,
doc=
"This will convert the data to q and optimize the peak location using CentroidPeaksdMD"
)
self.declareProperty(IPeaksWorkspaceProperty(
"OutputWorkspace",
"",
optional=PropertyMode.Mandatory,
direction=Direction.Output),
doc="Output Peaks Workspace")
def PyInit(self):
self.declareProperty(
StringArrayProperty(
"InputWorkspace",
"",
direction=Direction.Input,
validator=ADSValidator(),
),
doc="The main input workspace[s].",
)
self.declareProperty(
MatrixWorkspaceProperty(
"BackgroundWorkspace",
"",
optional=PropertyMode.Optional,
direction=Direction.Input,
),
doc="The background workspace to be subtracted.",
)
self.declareProperty(
MatrixWorkspaceProperty(
"CalibrationWorkspace",
"",
optional=PropertyMode.Optional,
direction=Direction.Input,
),
doc="The calibration (vanadium) workspace.",
)
self.declareProperty(
"BackgroundScale",
1.0,
validator=FloatBoundedValidator(0.0),
doc=
"The background will be scaled by this number before being subtracted.",
)
self.declareProperty(
MaskWorkspaceProperty(
"MaskWorkspace",
"",
optional=PropertyMode.Optional,
direction=Direction.Input,
),
doc="The mask from this workspace will be applied before reduction",
)
self.declareProperty(
"Wavelength",
1.4865, # A
FloatBoundedValidator(lower=0.0), # must be positive
"Wavelength to set the workspace (A)",
)
self.declareProperty(
"Target",
"",
StringListValidator(["Theta", "ElasticQ", "ElasticDSpacing"]),
"The unit to which spectrum axis is converted to",
)
self.copyProperties("ResampleX", ["XMin", "XMax", "LogBinning"])
self.declareProperty(
"NumberBins",
1000,
IntBoundedValidator(lower=1), # need at least one bin
"Number of bins to split up each spectrum into.",
)
self.declareProperty(
"NormaliseBy",
"Monitor",
StringListValidator(["None", "Time", "Monitor"]),
"Normalise to monitor or time. ",
)
self.declareProperty(
"MaskAngle",
Property.EMPTY_DBL,
"Phi angle above which will be masked. See :ref:`MaskAngle <algm-MaskAngle>` for details.",
)
self.declareProperty(
WorkspaceProperty("OutputWorkspace",
"",
direction=Direction.Output),
doc="Output Workspace",
)
self.declareProperty(
"Sum",
False,
doc=
"Specifies either single output workspace or output group workspace containing several workspaces.",
)
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)"
)
def PyInit(self):
self.declareProperty(
StringArrayProperty("InputWorkspace",
direction=Direction.Input,
validator=ADSValidator()),
doc=
"Workspace or comma-separated workspace list containing input MDHisto scan data."
)
self.declareProperty(
IntArrayProperty("LowerLeft", [128, 128],
IntArrayLengthValidator(2),
direction=Direction.Input),
doc="Region of interest lower-left corner, in detector pixels")
self.declareProperty(
IntArrayProperty("UpperRight", [384, 384],
IntArrayLengthValidator(2),
direction=Direction.Input),
doc="Region of interest upper-right corner, in detector pixels")
self.declareProperty(
"StartX",
Property.EMPTY_DBL,
doc=
"The start of the scan axis fitting range in degrees, either omega or chi axis."
)
self.declareProperty(
"EndX",
Property.EMPTY_DBL,
doc=
"The end of the scan axis fitting range in degrees, either omega or chi axis."
)
self.declareProperty(
"ScaleFactor",
1.0,
doc="scale the integrated intensity by this value")
self.declareProperty(
"ChiSqMax",
10.0,
doc=
"Fitting resulting in chi-sqaured higher than this won't be added to the output"
)
self.declareProperty(
"SignalNoiseMin",
1.0,
doc=
"Minimum Signal/Noice ratio (Intensity/SigmaIntensity) of peak to be added to the output"
)
self.declareProperty("ApplyLorentz",
True,
doc="If to apply Lorentz Correction to intensity")
self.declareProperty(
"OutputFitResults",
False,
doc=
"This will output the fitting result workspace and a ROI workspace"
)
self.declareProperty(
"OptimizeQVector",
True,
doc=
"This will convert the data to q and optimize the peak location using CentroidPeaksdMD"
)
self.declareProperty(IPeaksWorkspaceProperty(
"OutputWorkspace",
"",
optional=PropertyMode.Mandatory,
direction=Direction.Output),
doc="Output Peaks Workspace")