Update Al2O3_integration_test_MDE.py

Al2O3_integration_test_MDE.py

@@ -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,