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| Original file line number | Diff line number | Diff line change |
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| @@ -1,78 +1,84 @@ | ||
| # Basic parameters for Triphylite Crystal | ||
| #Name of the workspaces to create | ||
| ws = "TOPAZ_3131" | ||
| filename = ws+"_event.nxs" | ||
| LoadEventNexus(Filename=filename,OutputWorkspace=ws,FilterByTofMin='3000',FilterByTofMax='16000') | ||
| ws_name = "TOPAZ_3132" | ||
| filename = ws_name +"_event.nxs" | ||
| ws = LoadEventNexus(Filename=filename,FilterByTofMin=3000, FilterByTofMax=16000) | ||
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| # Load optimized DetCal file | ||
| #LoadIsawDetCal(InputWorkspace=ws,Filename="/SNS/TOPAZ/shared/Spectra/TOPAZ_8Sept11.DetCal") | ||
| # ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ||
| # Part 1. Basic Reduction | ||
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| # Spherical Absorption and Lorentz Corrections | ||
| AnvredCorrection(InputWorkspace=ws,OutputWorkspace=ws,LinearScatteringCoef="0.451",LinearAbsorptionCoef="0.993",Radius="0.14") | ||
| ws = AnvredCorrection(InputWorkspace=ws, LinearScatteringCoef=0.451, LinearAbsorptionCoef=0.993, Radius=0.14) | ||
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| # Convert to Q space | ||
| ConvertToDiffractionMDWorkspace(InputWorkspace=ws,OutputWorkspace=ws+'_MD2',LorentzCorrection='0', | ||
| OutputDimensions='Q (lab frame)', SplitInto='2',SplitThreshold='150') | ||
| LabQ = ConvertToDiffractionMDWorkspace(InputWorkspace=ws, LorentzCorrection='0', | ||
| OutputDimensions='Q (lab frame)', SplitInto=2, SplitThreshold=150) | ||
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| # Find peaks | ||
| FindPeaksMD(InputWorkspace=ws+'_MD2',MaxPeaks='100',OutputWorkspace=ws+'_peaksLattice') | ||
| PeaksLattice = FindPeaksMD(InputWorkspace=LabQ,MaxPeaks=100) | ||
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| # 3d integration to centroid peaks | ||
| CentroidPeaksMD(InputWorkspace=ws+'_MD2',CoordinatesToUse='Q (lab frame)', | ||
| PeakRadius='0.12',PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice') | ||
| PeaksLattice = CentroidPeaksMD(InputWorkspace=LabQ, CoordinatesToUse='Q (lab frame)', | ||
| PeakRadius=0.12, PeaksWorkspace=PeaksLattice) | ||
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| # 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') | ||
| FindUBUsingLatticeParameters(PeaksWorkspace=PeaksLattice, a=10.3522, b=6.0768, c=4.7276, | ||
| alpha=90, beta=90, gamma=90, NumInitial=20, Tolerance=0.12) | ||
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| # And index to HKL | ||
| IndexPeaks(PeaksWorkspace=ws+'_peaksLattice', Tolerance='0.12') | ||
| IndexPeaks(PeaksWorkspace=PeaksLattice, Tolerance=0.12) | ||
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| # Integrate peaks in Q space using spheres | ||
| IntegratePeaksMD(InputWorkspace=ws+'_MD2',PeakRadius='0.12', | ||
| BackgroundOuterRadius='0.18',BackgroundInnerRadius='0.15', | ||
| PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice') | ||
| PeaksLattice_Integrated = IntegratePeaksMD(InputWorkspace=LabQ,PeakRadius=0.12, | ||
| BackgroundOuterRadius=0.18,BackgroundInnerRadius=0.15, | ||
| PeaksWorkspace=PeaksLattice) | ||
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| # Save for SHELX | ||
| SaveHKL(InputWorkspace=ws+'_peaksLattice', Filename=ws+'.hkl') | ||
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| SaveHKL(InputWorkspace=PeaksLattice, Filename=ws_name + '.hkl') | ||
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| # ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ||
| # Part 2. Alternative/Advanced Processing Steps | ||
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| # Find peaks again for FFT | ||
| FindPeaksMD(InputWorkspace=ws+'_MD2',MaxPeaks='100',OutputWorkspace=ws+'_peaksFFT') | ||
| PeaksLatticeFFT = FindPeaksMD(InputWorkspace=LabQ, MaxPeaks=100) | ||
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| # 3d integration to centroid peaks | ||
| CentroidPeaksMD(InputWorkspace=ws+'_MD2', CoordinatesToUse='Q (lab frame)', | ||
| PeakRadius='0.12',PeaksWorkspace=ws+'_peaksFFT',OutputWorkspace=ws+'_peaksFFT') | ||
| PeaksLatticeFFT = CentroidPeaksMD(InputWorkspace=LabQ, CoordinatesToUse='Q (lab frame)', | ||
| PeakRadius=0.12, PeaksWorkspace=PeaksLatticeFFT) | ||
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| # Find the UB matrix using FFT | ||
| FindUBUsingFFT(PeaksWorkspace=ws+'_peaksFFT',MinD=3.,MaxD=14.) | ||
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| ## TODO conventional cell | ||
| FindUBUsingFFT(PeaksWorkspace=PeaksLatticeFFT, MinD=3.0, MaxD=14.0) | ||
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| # And index to HKL | ||
| IndexPeaks(PeaksWorkspace=ws+'_peaksFFT', Tolerance='0.12') | ||
| IndexPeaks(PeaksWorkspace=PeaksLatticeFFT, Tolerance=0.12) | ||
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| # Integrate peaks in Q space using spheres | ||
| IntegratePeaksMD(InputWorkspace=ws+'_MD2',PeakRadius='0.12', | ||
| BackgroundOuterRadius='0.18',BackgroundInnerRadius='0.15', | ||
| PeaksWorkspace=ws+'_peaksFFT',OutputWorkspace=ws+'_peaksFFT') | ||
| PeaksLatticeFFT = IntegratePeaksMD(InputWorkspace=LabQ, PeakRadius=0.12, | ||
| BackgroundOuterRadius=0.18,BackgroundInnerRadius=0.15, | ||
| PeaksWorkspace=PeaksLatticeFFT) | ||
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| # Save for SHELX | ||
| SaveHKL(InputWorkspace=ws+'_peaksFFT', Filename=ws+'FFT.hkl') | ||
| SaveHKL(InputWorkspace=PeaksLatticeFFT, Filename=ws_name + '.hkl') | ||
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| # ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ||
| # Part 3. Utilising the UB | ||
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| # Copy the UB matrix back to the original workspace | ||
| CopySample(InputWorkspace=ws+'_peaksLattice',OutputWorkspace=ws, | ||
| CopySample(InputWorkspace=PeaksLattice, OutputWorkspace=ws, | ||
| CopyName='0',CopyMaterial='0',CopyEnvironment='0',CopyShape='0', CopyLattice=1) | ||
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| # Convert to reciprocal space, in the sample frame | ||
| ConvertToDiffractionMDWorkspace(InputWorkspace=ws,OutputWorkspace=ws+'_HKL', | ||
| HKL = ConvertToDiffractionMDWorkspace(InputWorkspace=ws, | ||
| OutputDimensions='HKL',LorentzCorrection='0', SplitInto='2',SplitThreshold='150') | ||
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| # ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ||
| # Part 4. Displaying | ||
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| # Bin to a regular grid | ||
| BinMD(InputWorkspace=ws+'_HKL',AlignedDim0='H, -20, 20, 800',AlignedDim1='K, -5, 5, 50', | ||
| AlignedDim2='L, -10, 10, 800',OutputWorkspace=ws+'_binned') | ||
| Binned = BinMD(InputWorkspace=HKL,AlignedDim0='H, -15, 5, 150',AlignedDim1='K, -0, 10, 50', | ||
| AlignedDim2='L, 0, 12, 150') | ||
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| # Show in slice Viewer | ||
| sv = plotSlice(ws+'_binned', xydim=('H','L'), slicepoint=[0, +0, 0], colorscalelog=True) | ||
| sv.setColorMapBackground(0,0,0) | ||
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| # Again, lower resolution | ||
| BinMD(InputWorkspace=ws+'_HKL',AlignedDim0='H, -20, 20, 200',AlignedDim1='K, -5, 5, 50', | ||
| AlignedDim2='L, -10, 10, 100',OutputWorkspace=ws+'_binned_lowres') | ||
| sv = plotSlice(ws+'_binned_lowres', xydim=('H','L'), slicepoint=[0, +0, 0], colorscalelog=True) | ||
| sv = plotSlice(Binned, xydim=('H','L'), slicepoint=[0, +9, 0], colorscalelog=True) | ||
| sv.setColorMapBackground(0,0,0) | ||
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| # Dynamic binning | ||
| #SliceMD(InputWorkspace=ws+'_HKL',AlignedDim0='H, -20, 20, 2',AlignedDim1='K, -2, +2, 1', | ||
| # AlignedDim2='L, -10, 10, 2',OutputWorkspace=ws+'_slice') | ||
| #sv = plotSlice(ws+'_slice', xydim=('H','L'), slicepoint=[0, +0, 0], colorscalelog=True) | ||
| #sv.setColorMapBackground(0,0,0) | ||
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