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ConvertQtoHKLMDHisto.py
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ConvertQtoHKLMDHisto.py
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# Mantid Repository : https://github.com/mantidproject/mantid
#
# Copyright © 2020 ISIS Rutherford Appleton Laboratory UKRI,
# NScD Oak Ridge National Laboratory, European Spallation Source,
# Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
# SPDX - License - Identifier: GPL - 3.0 +
from mantid.api import AlgorithmFactory, IMDEventWorkspaceProperty, IMDHistoWorkspaceProperty, IPeaksWorkspaceProperty,\
PythonAlgorithm, PropertyMode
from mantid.kernel import Direction, FloatArrayLengthValidator, FloatArrayProperty, IntArrayProperty
from mantid.simpleapi import BinMD, CloneMDWorkspace, DeleteWorkspace, SetMDFrame, mtd
import numpy as np
class ConvertQtoHKLMDHisto(PythonAlgorithm):
_lattice = None
def category(self):
return "MDAlgorithms\\Creation"
def seeAlso(self):
return ["ConvertWANDSCDtoQ", "BinMD", "MDNorm"]
def name(self):
return "ConvertQtoHKLMDHisto"
def summary(self):
return 'Converts a workspace from Q sample to a MDHisto in HKL; the UB matrix can be used from the input, ' \
'or calculated from peaks found from the input.'
def PyInit(self):
self.declareProperty(IMDEventWorkspaceProperty("InputWorkspace", defaultValue="",
optional=PropertyMode.Mandatory,
direction=Direction.Input),
doc="Input MDEvent workspace to convert to a MDHisto in HKL")
self.declareProperty(IPeaksWorkspaceProperty("PeaksWorkspace", defaultValue="", optional=PropertyMode.Optional,
direction=Direction.Input),
doc="Optional peaks workspace to retrieve the UB matrix from, instead of InputWorkspace.")
self.declareProperty(FloatArrayProperty("Uproj", [1, 0, 0], validator=FloatArrayLengthValidator(3),
direction=Direction.Input),
doc="Defines the first projection vector of the target Q coordinate system in HKL mode")
self.declareProperty(FloatArrayProperty("Vproj", [0, 1, 0], validator=FloatArrayLengthValidator(3),
direction=Direction.Input),
doc="Defines the second projection vector of the target Q coordinate system in HKL mode")
self.declareProperty(FloatArrayProperty("Wproj", [0, 0, 1], validator=FloatArrayLengthValidator(3),
direction=Direction.Input),
doc="Defines the third projection vector of the target Q coordinate system in HKL mode")
self.declareProperty(FloatArrayProperty("Extents", [-6.02, 6.02, -6.02, 6.02, -6.02, 6.02],
direction=Direction.Input),
"Binning parameters for each dimension. Enter it as a"
"comma-separated list of values with the"
"format: 'minimum,maximum,'.")
self.declareProperty(IntArrayProperty("Bins", [301, 301, 301],
direction=Direction.Input),
"Number of bins to use for each dimension, Enter it as a"
"comma-separated list of integers.")
self.declareProperty(IMDHistoWorkspaceProperty("OutputWorkspace", "",
optional=PropertyMode.Mandatory,
direction=Direction.Output),
doc="Output MDWorkspace in Q-space, name is prefix if multiple input files were provided.")
def validateInputs(self):
issues = dict()
input_ws = self.getProperty("InputWorkspace").value
if input_ws.getSpecialCoordinateSystem().name != "QSample":
issues["InputWorkspace"] = "Input workspace expected to be in QSample, " \
"workspace is in '{}'".format(input_ws.getSpecialCoordinateSystem().name)
ndims = input_ws.getNumDims()
if ndims != 3:
issues["InputWorkspace"] = "Input workspace needs 3 dimensions, it has {} dimensions.".format(ndims)
# Check that extents and bins were provided for every dimension
extents = self.getProperty("Extents").value
bins = self.getProperty("Bins").value
if len(extents) != ndims * 2:
issues["Extents"] = "Expected a min and max value for each " \
"dimension (got {}, expected {}).".format(len(extents), ndims*2)
if len(bins) != ndims:
issues["Bins"] = "Expected a number of bins for each dimension."
# Check if a PeaksWorkspace was provided
peak_ws = self.getProperty("PeaksWorkspace")
if not peak_ws.isDefault:
if not mtd.doesExist(self.getPropertyValue("PeaksWorkspace")):
issues["PeaksWorkspace"] = "Provided peaks workspace does not exist in the ADS."
else:
# Check that the workspace has a UB matrix
if not (input_ws.getNumExperimentInfo() > 0 and input_ws.getExperimentInfo(0).sample().hasOrientedLattice()):
issues["InputWorkspace"] = "Could not find a UB matrix in this workspace."
return issues
def PyExec(self):
input_ws = self.getProperty("InputWorkspace").value
extents = self.getProperty("Extents").value
bins = self.getProperty("Bins").value
# Get the UB from either the PeaksWS if provided, or from the input workspace
if not self.getProperty("PeaksWorkspace").isDefault:
peak_ws = self.getProperty("PeaksWorkspace").value
self._lattice = peak_ws.sample().getOrientedLattice()
else:
self._lattice = input_ws.getExperimentInfo(0).sample().getOrientedLattice()
# Get axis names and units from u,v,w projections, as done in ConvertWANDSCDtoQ:
w = np.eye(3)
w[:, 0] = self.getProperty("Uproj").value
w[:, 1] = self.getProperty("Vproj").value
w[:, 2] = self.getProperty("Wproj").value
char_dict = {0: '0', 1: '{1}', -1: '-{1}'}
chars = ['H', 'K', 'L']
names = ['[' + ','.join(char_dict.get(j, '{0}{1}')
.format(j, chars[np.argmax(np.abs(w[:, i]))]) for j in w[:, i]) + ']' for i in range(3)]
q = [self._lattice.qFromHKL(w[:,i]) for i in range(3)]
units = ['in {:.3f} A^-1'.format(q[i].norm()) for i in range(3)]
output_name = self.getPropertyValue("OutputWorkspace")
CloneMDWorkspace(InputWorkspace=input_ws, OutputWorkspace=output_name)
SetMDFrame(InputWorkspace=output_name, MDFrame='HKL', Axes='0,1,2')
mdhist = BinMD(InputWorkspace=output_name, AxisAligned=False, NormalizeBasisVectors=False,
BasisVector0='{},{},{},{},{}'.format(names[0], units[0], q[0].X(), q[0].Y(), q[0].Z()),
BasisVector1='{},{},{},{},{}'.format(names[1], units[1], q[1].X(), q[1].Y(), q[1].Z()),
BasisVector2='{},{},{},{},{}'.format(names[2], units[2], q[2].X(), q[2].Y(), q[2].Z()),
OutputExtents=extents,
OutputBins=bins)
self.setProperty("OutputWorkspace", mdhist)
mdhist.clearOriginalWorkspaces()
DeleteWorkspace(mdhist)
AlgorithmFactory.subscribe(ConvertQtoHKLMDHisto)