Ticket #6083: ticket6083test.py

File ticket6083test.py, 4.8 KB (added by Wenduo Zhou, 8 years ago)
Line 
1######################################################################
2#Python Script Generated by GeneratePythonScript Algorithm
3######################################################################
4
5# Load data
6LoadAscii(Filename=r'PG3_11485-1.dat',OutputWorkspace='PG3_11485',Unit='TOF')
7
8# Create input workspaces for Le Bail fit
9CreateLeBailFitInput(ReflectionsFile=r'LB4844b1.hkl',
10        FullprofParameterFile=r'2011B_HR60b1.irf',
11        LatticeConstant='4.1568899999999998',
12        InstrumentParameterWorkspace='Bank1InstrumentParameterTable1',
13        BraggPeakParameterWorkspace='BraggPeakParameterTable1')
14
15# Initial Le Bail fit in calculation mode to see how far the starting parameters are off
16LeBailFit(InputWorkspace='PG3_11485',
17        OutputWorkspace='PG3_11485_Calculated_0',
18        InputParameterWorkspace='Bank1InstrumentParameterTable1',
19        OutputParameterWorkspace='TempTable',
20        InputHKLWorkspace='BraggPeakParameterTable1',
21        OutputPeaksWorkspace='BraggPeakParameterTable2',
22        Function='Calculation',
23        BackgroundType='Chebyshev',
24        BackgroundParameters='0,0,0',   # No background at first
25        UseInputPeakHeights='0',
26        PeakRadius='8',
27        Minimizer='Levenberg-Marquardt')
28
29# Fit the instrumental geometry-related parameters.  Dtt1, Dtt1t, Dtt2, Zero, Zerot,
30# Step 1: Fit single diffraction peaks
31FitPowderDiffPeaks(InputWorkspace='PG3_11485',
32        OutputWorkspace='Bank1FittedPeaks',
33        BraggPeakParameterWorkspace='BraggPeakParameterTable2',
34        InstrumentParameterWorkspace='Bank1InstrumentParameterTable1',
35        OutputBraggPeakParameterWorkspace='BraggPeakParameterTable2_0',
36        OutputBraggPeakParameterDataWorkspace='BraggPeakParameterTable2_P',
37        OutputZscoreWorkspace='BraggPeakParameterTable2_Zscore',
38        MinTOF='15000',MaxTOF='49387',UseGivenPeakCentreTOF='0',
39        MinimumPeakHeight='0.29999999999999999',
40        PeaksCorrelated='1',
41        MinimumHKL='12,12,12',
42        RightMostPeakHKL='2,0,0',
43        RightMostPeakLeftBound='46000',
44        RightMostPeakRightBound='48000')
45
46# Step 2: Refine geometry-related parameters.  Dtt1, Dtt1t, Dtt2, Zero, Zerot,
47RefinePowderInstrumentParameters(InputPeakPositionWorkspace='BraggPeakParameterTable2_P',
48        OutputPeakPositionWorkspace='PG3_11485_PeakPositions',
49        InputInstrumentParameterWorkspace='Bank1InstrumentParameterTable1',
50        OutputInstrumentParameterWorkspace='Bank1InstrumentParameterTable1_01',
51        RefinementAlgorithm='OneStepFit')
52
53# Create a workspace containing background of diffraction data to fit background polynomial
54ProcessBackground(InputWorkspace='PG3_11485',
55        OutputWorkspace='PG3_11485_Background',
56        Options='SelectBackgroundPoints',
57        LowerBound='5053',
58        UpperBound='49387',
59        BackgroundPoints='5243,8910,11165,12153,13731,15060,16511,17767,19650,21874,23167,24519,36000,44282,49000',
60        NoiseTolerance='0.10000000000000001')
61
62# Fit background function
63Fit(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',
64        InputWorkspace='PG3_11485_Background',
65        MaxIterations='1000',
66        Minimizer='Levenberg-MarquardtMD',
67        CreateOutput='1',
68        Output='PG3_11485_Background',
69        StartX='5053',EndX='49387')
70
71# Use LeBailFit to calculate the diffraction pattern to see whether the refined geometry-related parameters are good as starting value
72LeBailFit(InputWorkspace='PG3_11485',
73        OutputWorkspace='CalculatedPattern0',
74        InputParameterWorkspace='Bank1InstrumentParameterTable1_01',
75        OutputParameterWorkspace='Bank1InstrumentParameterTable1_0',
76        InputHKLWorkspace='BraggPeakParameterTable1',
77        OutputPeaksWorkspace='BraggPeakParameterTable2_0',
78        Function='Calculation',
79        BackgroundParametersWorkspace='PG3_11485_Background_Parameters',
80        UseInputPeakHeights='0',PeakRadius='8',Minimizer='Levenberg-Marquardt')
81
82# Use LeBailFit to refine POWGEN's instrument profile parameters by Monte Carlo algorithm
83LeBailFit(InputWorkspace='PG3_11485',
84        OutputWorkspace='PG3_11485_MC_1000',
85        InputParameterWorkspace='Bank1InstrumentParameterTable1_0',
86        OutputParameterWorkspace='Bank1InstrumentParameterTable_MC',
87        InputHKLWorkspace='BraggPeakParameterTable1',
88        OutputPeaksWorkspace='BraggPeakParameterTable3',
89        FitRegion='5053,49387',
90        Function='MonteCarlo',
91        BackgroundParametersWorkspace='PG3_11485_Background_Parameters',
92        UseInputPeakHeights='0',
93        PeakRadius='8',
94        Minimizer='Levenberg-Marquardt',
95        Damping='0.90000000000000002',
96        NumberMinimizeSteps='1000',
97        FitGeometryParameter='1',
98        RandomSeed='1000',
99        AnnealingTemperature='10',
100        DrunkenWalk='1')