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# Mantid Repository : https://github.com/mantidproject/mantid
#
# Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
# NScD Oak Ridge National Laboratory, European Spallation Source
# & Institut Laue - Langevin
# SPDX - License - Identifier: GPL - 3.0 +
import numpy as np
from mantid.simpleapi import *
class ConvertWANDSCDtoQTest(systemtesting.MantidSystemTest):
def requiredMemoryMB(self):
return 8000
def runTest(self):
LoadMD('HB2C_WANDSCD_data.nxs', OutputWorkspace='ConvertWANDSCDtoQTest_data')
LoadMD('HB2C_WANDSCD_norm.nxs', OutputWorkspace='ConvertWANDSCDtoQTest_norm')
ConvertWANDSCDtoQTest_Q=ConvertWANDSCDtoQ(InputWorkspace='ConvertWANDSCDtoQTest_data',
NormalisationWorkspace='ConvertWANDSCDtoQTest_norm')
ConvertWANDSCDtoQTest_peaks=FindPeaksMD(InputWorkspace=ConvertWANDSCDtoQTest_Q, PeakDistanceThreshold=2,
CalculateGoniometerForCW=True, Wavelength=1.488)
self.assertEqual(ConvertWANDSCDtoQTest_peaks.getNumberPeaks(), 14)
peak = ConvertWANDSCDtoQTest_peaks.getPeak(0)
self.assertTrue(np.allclose(peak.getQSampleFrame(), [2.40072, 0.00357258, 4.32033]))
self.assertDelta(peak.getWavelength(), 1.488, 1e-5)
peak = ConvertWANDSCDtoQTest_peaks.getPeak(13)
self.assertTrue(np.allclose(peak.getQSampleFrame(), [6.56011, 0.00357258, -2.52058]))
self.assertDelta(peak.getWavelength(), 1.488, 1e-5)
SetUB('ConvertWANDSCDtoQTest_data', UB="-2.7315243158024499e-17,1.7706197424726486e-01,-9.2794248657701375e-03,"
"1.773049645390071e-01,0.,0.,1.2303228382369809e-17,-9.2794248657701254e-03,-1.7706197424726489e-01")
ConvertWANDSCDtoQ(InputWorkspace='ConvertWANDSCDtoQTest_data',
NormalisationWorkspace='ConvertWANDSCDtoQTest_norm',
Frame='HKL',
BinningDim0='-0.62,0.62,31',
BinningDim1='-2.02,7.02,226',
BinningDim2='-6.52,2.52,226',
OutputWorkspace='ConvertWANDSCDtoQTest_HKL')
def validate(self):
results = 'ConvertWANDSCDtoQTest_HKL'
reference = 'ConvertWANDSCDtoQTest_HKL.nxs'
Load(Filename=reference,OutputWorkspace=reference)
checker = AlgorithmManager.create("CompareMDWorkspaces")
checker.setLogging(True)
checker.setPropertyValue("Workspace1",results)
checker.setPropertyValue("Workspace2",reference)
checker.setPropertyValue("Tolerance", "1e-7")
checker.execute()
if checker.getPropertyValue("Equals") != "1":
print(" Workspaces do not match, result: ",checker.getPropertyValue("Result"))
print(self.__class__.__name__)
SaveMD(InputWorkspace=results,Filename=self.__class__.__name__+'-mismatch.nxs')
return False
return True
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class ConvertWANDSCDtoQ_HB3A_Test(systemtesting.MantidSystemTest):
def requiredMemoryMB(self):
return 8000
def runTest(self):
LoadMD('HB3A_data.nxs', OutputWorkspace='ConvertWANDSCDtoQ_HB3ATest_data')
SetGoniometer('ConvertWANDSCDtoQ_HB3ATest_data',
Axis0='omega,0,1,0,-1',
Axis1='chi,0,0,1,-1',
Axis2='phi,0,1,0,-1')
ConvertWANDSCDtoQ(InputWorkspace='ConvertWANDSCDtoQ_HB3ATest_data',
Wavelength=1.008,
BinningDim0='-5.0125,5.0125,401',
BinningDim1='-2.0125,3.0125,201',
BinningDim2='-0.0125,5.0125,201',
KeepTemporaryWorkspaces=True,
OutputWorkspace='ConvertWANDSCDtoQTest_Q')
ConvertWANDSCDtoQTest_peaks=FindPeaksMD(InputWorkspace='ConvertWANDSCDtoQTest_Q_data',
PeakDistanceThreshold=0.25,
DensityThresholdFactor=20000,
CalculateGoniometerForCW=True,
Wavelength=1.008,
FlipX=True,
InnerGoniometer=False)
IndexPeaks(ConvertWANDSCDtoQTest_peaks)
self.assertEqual(ConvertWANDSCDtoQTest_peaks.getNumberPeaks(), 1)
peak = ConvertWANDSCDtoQTest_peaks.getPeak(0)
self.assertDelta(peak.getWavelength(), 1.008, 1e-7)
np.testing.assert_allclose(peak.getQSampleFrame(), [-0.425693,1.6994,2.30206], rtol=1e-5)
np.testing.assert_array_equal(peak.getHKL(), [0, 0, 6])
ConvertWANDSCDtoQTest_HKL = ConvertWANDSCDtoQ(InputWorkspace='ConvertWANDSCDtoQ_HB3ATest_data',
Wavelength=1.008,
Frame='HKL',
BinningDim0='-1.01,1.01,101',
BinningDim1='-1.01,1.01,101',
BinningDim2='4.99,7.01,101',
KeepTemporaryWorkspaces=True)
signal = ConvertWANDSCDtoQTest_HKL.getSignalArray()
# peak should be roughly the center of the volume
np.testing.assert_array_equal(np.unravel_index(np.nanargmax(signal), signal.shape), (50, 51, 53))