| 1 | # Load data |
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| 2 | LoadAscii(Filename=r'PG3_11485-1.dat',OutputWorkspace='PG3_11485',Unit='TOF') |
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| 3 | |
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| 4 | # Create input workspaces for Le Bail fit |
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| 5 | CreateLeBailFitInput(ReflectionsFile=r'LB4844b1.hkl', |
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| 6 | FullprofParameterFile=r'2011B_HR60b1.irf', |
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| 7 | LatticeConstant='4.1568899999999998', |
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| 8 | InstrumentParameterWorkspace='Bank1InstrumentParameterTable1', |
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| 9 | BraggPeakParameterWorkspace='BraggPeakParameterTable1') |
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| 10 | |
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| 11 | # Initial Le Bail fit in calculation mode to see how far the starting parameters are off |
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| 12 | LeBailFit(InputWorkspace='PG3_11485', |
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| 13 | OutputWorkspace='PG3_11485_Calculated_0', |
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| 14 | InputParameterWorkspace='Bank1InstrumentParameterTable1', |
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| 15 | OutputParameterWorkspace='TempTable', |
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| 16 | InputHKLWorkspace='BraggPeakParameterTable1', |
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| 17 | OutputPeaksWorkspace='BraggPeakParameterTable2', |
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| 18 | Function='Calculation', |
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| 19 | BackgroundType='Chebyshev', |
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| 20 | BackgroundParameters='0,0,0', # No background at first |
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| 21 | UseInputPeakHeights='0', |
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| 22 | PeakRadius='8', |
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| 23 | Minimizer='Levenberg-Marquardt') |
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| 24 | |
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| 25 | # Fit the instrumental geometry-related parameters. Dtt1, Dtt1t, Dtt2, Zero, Zerot, |
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| 26 | # Step 1: Fit single diffraction peaks |
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| 27 | FitPowderDiffPeaks(InputWorkspace='PG3_11485', |
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| 28 | OutputWorkspace='Bank1FittedPeaks', |
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| 29 | BraggPeakParameterWorkspace='BraggPeakParameterTable2', |
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| 30 | InstrumentParameterWorkspace='Bank1InstrumentParameterTable1', |
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| 31 | OutputBraggPeakParameterWorkspace='BraggPeakParameterTable2_0', |
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| 32 | OutputBraggPeakParameterDataWorkspace='BraggPeakParameterTable2_P', |
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| 33 | OutputZscoreWorkspace='BraggPeakParameterTable2_Zscore', |
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| 34 | MinTOF='15000',MaxTOF='49387',UseGivenPeakCentreTOF='0', |
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| 35 | MinimumPeakHeight='0.29999999999999999', |
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| 36 | PeaksCorrelated='1', |
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| 37 | MinimumHKL='12,12,12', |
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| 38 | RightMostPeakHKL='2,0,0', |
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| 39 | RightMostPeakLeftBound='46000', |
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| 40 | RightMostPeakRightBound='48000') |
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| 41 | |
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| 42 | # Step 2: Refine geometry-related parameters. Dtt1, Dtt1t, Dtt2, Zero, Zerot, |
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| 43 | RefinePowderInstrumentParameters(InputPeakPositionWorkspace='BraggPeakParameterTable2_P', |
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| 44 | OutputPeakPositionWorkspace='PG3_11485_PeakPositions', |
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| 45 | InputInstrumentParameterWorkspace='Bank1InstrumentParameterTable1', |
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| 46 | OutputInstrumentParameterWorkspace='Bank1InstrumentParameterTable1_01', |
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| 47 | RefinementAlgorithm='OneStepFit') |
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| 48 | |
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| 49 | # Create a workspace containing background of diffraction data to fit background polynomial |
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| 50 | ProcessBackground(InputWorkspace='PG3_11485', |
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| 51 | OutputWorkspace='PG3_11485_Background', |
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| 52 | Options='SelectBackgroundPoints', |
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| 53 | LowerBound='5053', |
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| 54 | UpperBound='49387', |
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| 55 | BackgroundPoints='5243,8910,11165,12153,13731,15060,16511,17767,19650,21874,23167,24519,36000,44282,49000', |
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| 56 | NoiseTolerance='0.10000000000000001') |
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| 57 | |
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| 58 | # Fit background function |
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| 59 | Fit(Function='name=Polynomial,n=6,A0=0.558765,A1=-3.36699e-05,A2=-9.89997e-10,A3=2.29598e-13,A4=-1.07727e-17,A5=2.10058e-22,A6=-1.49446e-27', |
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| 60 | InputWorkspace='PG3_11485_Background', |
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| 61 | MaxIterations='1000', |
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| 62 | Minimizer='Levenberg-MarquardtMD', |
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| 63 | CreateOutput='1', |
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| 64 | Output='PG3_11485_Background', |
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| 65 | StartX='5053',EndX='49387') |
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| 66 | |
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| 67 | # Use LeBailFit to calculate the diffraction pattern to see whether the refined geometry-related parameters are good as starting value |
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| 68 | LeBailFit(InputWorkspace='PG3_11485', |
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| 69 | OutputWorkspace='CalculatedPattern0', |
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| 70 | InputParameterWorkspace='Bank1InstrumentParameterTable1_01', |
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| 71 | OutputParameterWorkspace='Bank1InstrumentParameterTable1_0', |
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| 72 | InputHKLWorkspace='BraggPeakParameterTable1', |
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| 73 | OutputPeaksWorkspace='BraggPeakParameterTable2_0', |
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| 74 | Function='Calculation', |
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| 75 | BackgroundParametersWorkspace='PG3_11485_Background_Parameters', |
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| 76 | UseInputPeakHeights='0',PeakRadius='8',Minimizer='Levenberg-Marquardt') |
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| 77 | |
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| 78 | # Use LeBailFit to refine POWGEN's instrument profile parameters by Monte Carlo algorithm |
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| 79 | LeBailFit(InputWorkspace='PG3_11485', |
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| 80 | OutputWorkspace='PG3_11485_MC_1000', |
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| 81 | InputParameterWorkspace='Bank1InstrumentParameterTable1_0', |
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| 82 | OutputParameterWorkspace='Bank1InstrumentParameterTable_MC', |
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| 83 | InputHKLWorkspace='BraggPeakParameterTable1', |
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| 84 | OutputPeaksWorkspace='BraggPeakParameterTable3', |
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| 85 | FitRegion='5053,49387', |
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| 86 | Function='MonteCarlo', |
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| 87 | BackgroundParametersWorkspace='PG3_11485_Background_Parameters', |
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| 88 | UseInputPeakHeights='0', |
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| 89 | PeakRadius='8', |
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| 90 | Minimizer='Levenberg-Marquardt', |
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| 91 | Damping='0.90000000000000002', |
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| 92 | NumberMinimizeSteps='1000', |
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| 93 | FitGeometryParameter='1', |
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| 94 | RandomSeed='1000', |
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| 95 | AnnealingTemperature='10', |
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| 96 | DrunkenWalk='1') |
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