| 1 | ###################################################################### |
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| 2 | #Python Script Generated by GeneratePythonScript Algorithm |
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| 3 | ###################################################################### |
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| 4 | # 1. Load data |
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| 5 | LoadAscii(Filename=r'PG3_11485-1.dat',OutputWorkspace='PG3_11485',Unit='TOF') |
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| 6 | |
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| 7 | # 2. Create inputs for LeBailFit() to check the starting values of instrument profile |
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| 8 | CreateLeBailFitInput(ReflectionsFile=r'LB4844b1.hkl', |
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| 9 | FullprofParameterFile=r'2011B_HR60b1.irf', |
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| 10 | LatticeConstant='4.1568899999999998', |
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| 11 | InstrumentParameterWorkspace='Bank1InstrumentParameterTable1', |
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| 12 | BraggPeakParameterWorkspace='BraggPeakParameterTable1') |
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| 13 | |
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| 14 | # 3. Process background roughly and fit to a polynomiail |
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| 15 | ProcessBackground(InputWorkspace='PG3_11485', |
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| 16 | OutputWorkspace='PG3_11485_Background', |
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| 17 | Options='SelectBackgroundPoints', |
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| 18 | LowerBound='5053', |
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| 19 | UpperBound='49387', |
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| 20 | BackgroundPoints='5243,8910,11165,12153,13731,15060,16511,17767,19650,21874,23167,24519,36000,44282,49000',NoiseTolerance='0.10000000000000001') |
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| 21 | |
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| 22 | Fit(Function='name=Polynomial,n=6,A0=0.558765,A1=-3.367e-05,A2=-9.89997e-10,A3=2.29598e-13,A4=-1.07727e-17,A5=2.10057e-22,A6=-1.49446e-27', |
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| 23 | InputWorkspace='PG3_11485_Background', |
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| 24 | MaxIterations='1000', |
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| 25 | Minimizer='Levenberg-MarquardtMD', |
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| 26 | CreateOutput='1', |
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| 27 | Output='PG3_11485_Background', |
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| 28 | StartX='5053', |
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| 29 | EndX='49387') |
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| 30 | |
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| 31 | # 4. Execute LeBailFit in pattern calculation mode |
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| 32 | LeBailFit(InputWorkspace='PG3_11485', |
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| 33 | OutputWorkspace='PG3_11485_InitGuess', |
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| 34 | InputParameterWorkspace='Bank1InstrumentParameterTable1', |
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| 35 | OutputParameterWorkspace='TempTable', |
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| 36 | InputHKLWorkspace='BraggPeakParameterTable1', |
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| 37 | OutputPeaksWorkspace='BraggPeakParameterTable2', |
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| 38 | Function='Calculation', |
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| 39 | BackgroundParametersWorkspace='PG3_11485_Background_Parameters', |
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| 40 | PeakRadius='8', |
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| 41 | UseInputPeakHeights='0', |
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| 42 | Minimizer='Levenberg-Marquardt') |
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