| 1 | # This script is to be executed inside MantidPlot |
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| 2 | |
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| 3 | def setupProfileWS(): |
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| 4 | """ Main |
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| 5 | """ |
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| 6 | import math |
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| 7 | |
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| 8 | parammap = [] |
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| 9 | parammap.append(["BANK", 1, "tie"]) |
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| 10 | parammap.append(["Dtt1", 16370.650, "tie"]) |
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| 11 | parammap.append(["Dtt2", 0.10, "tie"]) |
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| 12 | parammap.append(["Zero", 0.0, "tie"]) |
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| 13 | |
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| 14 | # Use peak shape parameters from Argonne Silicon example |
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| 15 | parammap.append(["Alph0", 1.0, "tie"]) |
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| 16 | parammap.append(["Alph1", 0.0, "tie"]) |
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| 17 | parammap.append(["Beta0", 0.109036, "tie"]) |
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| 18 | parammap.append(["Beta1", 0.009834, "tie"]) |
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| 19 | |
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| 20 | parammap.append(["Sig2", math.sqrt(91.127), "tie"]) |
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| 21 | parammap.append(["Sig1", math.sqrt(1119.230), "tie"]) |
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| 22 | parammap.append(["Sig0", math.sqrt(0.0), "tie"]) |
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| 23 | |
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| 24 | parammap.append(["Gam0", 0.0, "tie"]) |
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| 25 | parammap.append(["Gam1", 0.0, "tie"]) |
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| 26 | parammap.append(["Gam2", 0.0, "tie"]) |
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| 27 | |
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| 28 | parammap.append(["LatticeConstant", 5.431363, "tie"]) |
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| 29 | |
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| 30 | CreateEmptyTableWorkspace(OutputWorkspace="Vulcan_Bank1") |
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| 31 | pws = mtd["Vulcan_Bank1"] |
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| 32 | |
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| 33 | pws.addColumn("str", "Name") |
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| 34 | pws.addColumn("double", "Value") |
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| 35 | pws.addColumn("str", "FitOrTie") |
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| 36 | |
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| 37 | for item in parammap: |
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| 38 | pws.addRow(item) |
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| 39 | |
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| 40 | return |
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| 41 | |
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| 42 | |
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| 43 | def main(): |
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| 44 | """ Main |
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| 45 | """ |
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| 46 | LoadAscii(Filename="VULCAN_22946_NOM.dat", OutputWorkspace="VULCAN_22946", Unit="TOF") |
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| 47 | |
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| 48 | # Generate list of reflections |
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| 49 | CreateLeBailFitInput(FullprofParameterFile=r'dummy.irf', |
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| 50 | Bank='1', LatticeConstant='4.0010000000000003', InstrumentParameterWorkspace='I', |
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| 51 | GenerateBraggReflections='1',BraggPeakParameterWorkspace='BraggPeaks') |
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| 52 | DeleteWorkspace(Workspace="I") |
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| 53 | |
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| 54 | setupProfileWS() |
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| 55 | |
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| 56 | LoadNexusProcessed(Filename="v22946_bkgd_polynomial.nxs", OutputWorkspace="VUL_22946_BackgroundParameters") |
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| 57 | |
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| 58 | # For debug purpose |
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| 59 | ExaminePowderDiffProfile(InputWorkspace="VULCAN_22946", LoadData=False, |
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| 60 | StartX = 7000., EndX = 29100., |
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| 61 | ProfileWorkspace = "Vulcan_Bank1", BraggPeakWorkspace = "BraggPeaks", GenerateInformationWS = False, |
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| 62 | BackgroundType = "Polynomial", BackgroundParameterWorkspace = "VUL_22946_BackgroundParameters", ProcessBackground = False, |
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| 63 | BackgroundWorkspace = "V22946_Background", OutputWorkspace = "VUL_22946_Cal") |
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| 64 | |
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| 65 | # Load data |
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| 66 | |
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| 67 | |
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| 68 | if __name__ == "__main__": |
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| 69 | main() |
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