Commit 44afe2ec authored by Whitfield, Ross's avatar Whitfield, Ross
Browse files

Update Al2O3_integration_test_MDE.py

parent f6fe8f9f
......@@ -16,6 +16,19 @@ data2 = LoadWANDSCD(IPTS=22745, RunNumbers='147131-148931')
mde2 = ConvertHFIRSCDtoMDE(data2, wavelength=1.488,MinValues='-10,-10,-10',MaxValues='10,10,10')
# Add structure to workspace to allow calcualting the Sturcture Factors in PredictPeaks
cs = CrystalStructure('4.75903 4.75902 12.9826',
'R -3 c',
"""Al 0 0 0.35218 1.0 0.00327; O 0.30625 0 0.25 1.0 0.00387""")
data.getExperimentInfo(0).sample().setCrystalStructure(cs)
unitCell = cs.getUnitCell()
print('Unit cell: {0} {1} {2} {3} {4} {5}'.format(unitCell.a(), unitCell.b(), unitCell.c(), unitCell.alpha(), unitCell.beta(), unitCell.gamma()))
scatterers = cs.getScatterers()
print('Total number of scatterers: {0}'.format(len(scatterers)))
for i, scatterer in enumerate(scatterers):
print(' {0}: {1}'.format(i,scatterer))
PredictPeaks(InputWorkspace=data,
MinDSpacing=0.5,
ReflectionCondition='Rhombohedrally centred, obverse',
......@@ -37,12 +50,12 @@ IntegratePeaksMD(InputWorkspace=mde,
OutputWorkspace='integrated_bkg')
IntegratePeaksMD(InputWorkspace=mde,
IntegratePeaksMD(InputWorkspace=mde2,
PeaksWorkspace='predict',
PeakRadius=0.5,
OutputWorkspace='integrated2')
IntegratePeaksMD(InputWorkspace=mde,
IntegratePeaksMD(InputWorkspace=mde2,
PeaksWorkspace='predict',
PeakRadius=0.5,
BackgroundOuterRadius=0.75,
......
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