Refs #4472: diffraction demo

Code/Mantid/scripts/Vates/Diffraction_Workflow.py

@@ -3,31 +3,38 @@
 ws = "TOPAZ_3131"
 filename = ws+"_event.nxs"
 LoadEventNexus(Filename=filename,OutputWorkspace=ws,FilterByTofMin='3000',FilterByTofMax='16000')
+
 # Load optimized DetCal file
-LoadIsawDetCal(InputWorkspace=ws,Filename="/SNS/TOPAZ/shared/Spectra/TOPAZ_8Sept11.DetCal")
+#LoadIsawDetCal(InputWorkspace=ws,Filename="/SNS/TOPAZ/shared/Spectra/TOPAZ_8Sept11.DetCal")
+
 # Spherical Absorption and Lorentz Corrections
 AnvredCorrection(InputWorkspace=ws,OutputWorkspace=ws,LinearScatteringCoef="0.451",LinearAbsorptionCoef="0.993",Radius="0.14")
+
 # Convert to Q space
 ConvertToDiffractionMDWorkspace(InputWorkspace=ws,OutputWorkspace=ws+'_MD2',LorentzCorrection='0',
-        SplitInto='2',SplitThreshold='150')
+        OutputDimensions='Q (lab frame)', SplitInto='2',SplitThreshold='150')
 # Find peaks
 FindPeaksMD(InputWorkspace=ws+'_MD2',MaxPeaks='100',OutputWorkspace=ws+'_peaksLattice')
 # 3d integration to centroid peaks
-CentroidPeaksMD(InputWorkspace=ws+'_MD2',CoordinatesToUse='Q (sample frame)',PeakRadius='0.12',PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice')
+CentroidPeaksMD(InputWorkspace=ws+'_MD2',CoordinatesToUse='Q (lab frame)',
+	PeakRadius='0.12',PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice')
 # Find the UB matrix using the peaks and known lattice parameters
 FindUBUsingLatticeParameters(PeaksWorkspace=ws+'_peaksLattice',a='10.3522',b='6.0768',c='4.7276',
                 alpha='90',beta='90',gamma='90', NumInitial='20', Tolerance='0.12')
 # And index to HKL            
 IndexPeaks(PeaksWorkspace=ws+'_peaksLattice', Tolerance='0.12')
 # Integrate peaks in Q space using spheres
-IntegratePeaksMD(InputWorkspace=ws+'_MD2',PeakRadius='0.12',BackgroundRadius='0.18',BackgroundStartRadius='0.15',PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice')
+IntegratePeaksMD(InputWorkspace=ws+'_MD2',PeakRadius='0.12',
+	BackgroundRadius='0.18',BackgroundStartRadius='0.15',
+	PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice')
 # Save for SHELX
 SaveHKL(InputWorkspace=ws+'_peaksLattice', Filename=ws+'.hkl')
 
 # Find peaks again for FFT
 FindPeaksMD(InputWorkspace=ws+'_MD2',MaxPeaks='100',OutputWorkspace=ws+'_peaksFFT')
 # 3d integration to centroid peaks
-CentroidPeaksMD(InputWorkspace=ws+'_MD2',CoordinatesToUse='Q (sample frame)',PeakRadius='0.12',PeaksWorkspace=ws+'_peaksFFT',OutputWorkspace=ws+'_peaksFFT')
+CentroidPeaksMD(InputWorkspace=ws+'_MD2',	CoordinatesToUse='Q (lab frame)',
+	PeakRadius='0.12',PeaksWorkspace=ws+'_peaksFFT',OutputWorkspace=ws+'_peaksFFT')
 # Find the UB matrix using FFT
 FindUBUsingFFT(PeaksWorkspace=ws+'_peaksFFT',MinD=3.,MaxD=14.)
 
@@ -36,7 +43,9 @@
 # And index to HKL            
 IndexPeaks(PeaksWorkspace=ws+'_peaksFFT', Tolerance='0.12')
 # Integrate peaks in Q space using spheres
-IntegratePeaksMD(InputWorkspace=ws+'_MD2',PeakRadius='0.12',BackgroundRadius='0.18',BackgroundStartRadius='0.15',PeaksWorkspace=ws+'_peaksFFT',OutputWorkspace=ws+'_peaksFFT')
+IntegratePeaksMD(InputWorkspace=ws+'_MD2',PeakRadius='0.12',
+	BackgroundRadius='0.18',BackgroundStartRadius='0.15',
+	PeaksWorkspace=ws+'_peaksFFT',OutputWorkspace=ws+'_peaksFFT')
 # Save for SHELX
 SaveHKL(InputWorkspace=ws+'_peaksFFT', Filename=ws+'FFT.hkl')
 
@@ -48,12 +57,22 @@
 ConvertToDiffractionMDWorkspace(InputWorkspace=ws,OutputWorkspace=ws+'_HKL',
 		OutputDimensions='HKL',LorentzCorrection='0', SplitInto='2',SplitThreshold='150')
 # Bin to a regular grid
-BinMD(InputWorkspace=ws+'_HKL',AlignedDim0='H, -20, 0, 800',AlignedDim1='K, -7, 3, 100',
+BinMD(InputWorkspace=ws+'_HKL',AlignedDim0='H, -20, 0, 800',AlignedDim1='K, -3, 7, 50',
       AlignedDim2='L, -10, 0,  800',OutputWorkspace=ws+'_binned')
 # Show in slice Viewer		
 sv = plotSlice(ws+'_binned', xydim=('H','L'), slicepoint=[0, -2, 0], colorscalelog=True)
 sv.setColorMapBackground(0,0,0)
-# Save that for later viewing in paraview
-#SaveMD(InputWorkspace=ws+'_HKL', Filename=ws+'_MD_HKL.nxs')
+
+# Again, lower resolution
+BinMD(InputWorkspace=ws+'_HKL',AlignedDim0='H, -20, 0, 200',AlignedDim1='K, -3, 7, 50',
+      AlignedDim2='L, -10, 00, 100',OutputWorkspace=ws+'_binned_lowres')
+sv = plotSlice(ws+'_binned_lowres', xydim=('H','L'), slicepoint=[0, -2, 0], colorscalelog=True)
+sv.setColorMapBackground(0,0,0)
+
+# Dynamic binning
+SliceMD(InputWorkspace=ws+'_HKL',AlignedDim0='H, -20, 0, 2',AlignedDim1='K, -2.2, -1.8, 1',
+      AlignedDim2='L, -10, 0, 2',OutputWorkspace=ws+'_slice')
+sv = plotSlice(ws+'_slice', xydim=('H','L'), slicepoint=[0, -2, 0], colorscalelog=True)
+sv.setColorMapBackground(0,0,0)