Refs #4472: diffraction demo

mantidproject · Mar 6, 2012 · 1b5e289 · 1b5e289
1 parent 2d8e90c
commit 1b5e289
Showing 1 changed file with 10 additions and 5 deletions.
diff --git a/Code/Mantid/scripts/Vates/Diffraction_Workflow.py b/Code/Mantid/scripts/Vates/Diffraction_Workflow.py
@@ -12,26 +12,29 @@
         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')
 # 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')
-# 3d integration to centroid peaks
-CentroidPeaksMD(InputWorkspace=ws+'_MD2',CoordinatesToUse='Q (sample frame)',PeakRadius='0.01',PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice')
 # 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')
 # 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')
 # Find the UB matrix using FFT
 FindUBUsingFFT(PeaksWorkspace=ws+'_peaksFFT',MinD=3.,MaxD=14.)
+
+## TODO conventional cell
+
 # And index to HKL            
 IndexPeaks(PeaksWorkspace=ws+'_peaksFFT', Tolerance='0.12')
-# 3d integration to centroid peaks
-CentroidPeaksMD(InputWorkspace=ws+'_MD2',CoordinatesToUse='Q (sample frame)',PeakRadius='0.01',PeaksWorkspace=ws+'_peaksFFT',OutputWorkspace=ws+'_peaksFFT')
 # 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')
 # Save for SHELX
@@ -45,9 +48,11 @@
 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, 200',AlignedDim1='K, -10, 10, 200',AlignedDim2='L, -20, 0,  200',OutputWorkspace=ws+'_binned')
+BinMD(InputWorkspace=ws+'_HKL',AlignedDim0='H, -20, 0, 800',AlignedDim1='K, -7, 3, 100',
+      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')