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