1 | ###################################################################### |
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2 | # |
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3 | # This is a partial copy from LeBailFitScript.py |
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4 | # |
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5 | # Python Script as Step 1 of Le Bail Fitting to |
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6 | # 1. Load file |
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7 | # 2. Create LeBailFitInput |
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8 | # 3. Fit Peaks |
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9 | # |
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10 | # Step 1: Load data, model (HKL list) and starting instrument parameters values, |
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11 | # and do an initial LeBailFit/calculation to see how much the starting |
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12 | # values are off; |
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13 | # |
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14 | ###################################################################### |
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15 | from Calibration_ImportInformation import * |
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16 | |
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17 | global numsteps |
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18 | |
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19 | numsteps = 2002 # Step 4 |
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20 | numprofsteps = 20000 # Step 4.1 (step 5) |
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21 | |
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22 | #-------------- Definition of Global Variables --------------------- |
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23 | bankid = 0 |
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24 | |
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25 | datafilename = "" |
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26 | hklfilename = "" |
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27 | irffilename = "" |
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28 | |
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29 | datawsname = "" |
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30 | instrparamwsname = "" |
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31 | braggpeakparamwsname = "" |
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32 | |
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33 | # Range for Le Bail Fit of all peaks |
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34 | startx = -1 |
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35 | endx = -1 |
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36 | |
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37 | # Range for fitting single peaks for step 1~3 |
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38 | tofmin_singlepeaks = -1 |
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39 | tofmax_singlepeaks = -1 |
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40 | |
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41 | # Background related |
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42 | backgroundtype = "Polynomial" |
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43 | backgroundorder = 6 |
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44 | bkgdtablewsname = "" |
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45 | bkgdwsname = "" |
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46 | bkgdfilename = "" |
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47 | usrbkgdpoints = '' |
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48 | |
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49 | latticesize = 4.1568899999999998 |
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50 | #-------------------------------------------------------------------- |
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51 | |
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52 | def setupGlobals(infofilename): |
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53 | """ Set up globals values |
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54 | """ |
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55 | |
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56 | global datafilename, hklfilename, irffilename |
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57 | global datawsname, instrparamwsname, braggpeakparamwsname |
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58 | global bkgdtablewsname, bkgdwsname, bkgdfilename, backgroundorder |
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59 | global tofmin_singlepeaks, tofmax_singlepeaks, startx, endx |
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60 | global bankid, latticesize |
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61 | global usrbkgdpoints |
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62 | |
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63 | bankid, calibDict = importCalibrationInformation(infofilename) |
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64 | bankid = int(bankid) |
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65 | |
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66 | datafilename = calibDict["DataFileDir"] + calibDict[bankid]["DataFileName"] |
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67 | hklfilename = calibDict["HKLFileDir"] + calibDict[bankid]["HKLFileName"] |
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68 | irffilename = calibDict["IrfFileDir"] + calibDict[bankid]["IrfFileName"] |
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69 | |
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70 | startx = float(calibDict[bankid]["LeBailFitMinTOF"]) |
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71 | endx = float(calibDict[bankid]["LeBailFitMaxTOF"]) |
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72 | |
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73 | # Name of workspaces |
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74 | datawsname = calibDict[bankid]["DataWorkspace"] |
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75 | instrparamwsname = "Bank%sInstrumentParameterTable" % (bankid) |
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76 | braggpeakparamwsname = 'BraggPeakParameterTable' |
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77 | |
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78 | # Background related |
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79 | usrbkgdpoints = calibDict[bankid]["UserSpecifiedBkgdPts"] |
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80 | bkgdwsname = datawsname+"_Background" |
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81 | backgroundtype = calibDict["BackgroundType"] |
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82 | backgroundorder = int(calibDict["BackgroundOrder"]) |
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83 | bkgdfilename = calibDict["WorkingDir"] + datawsname + "_Parameters.bak'" |
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84 | bkgdwsname = datawsname + "_Background" |
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85 | bkgdtablewsname = datawsname + "_Background_Parameters" |
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86 | |
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87 | # Other constants |
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88 | latticesize = calibDict[bankid]["LatticeSize"] |
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89 | |
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90 | return |
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91 | |
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92 | def generateMCSetupTable(wsname): |
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93 | """ Generate a Le Bail fit Monte Carlo random walk setup table |
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94 | """ |
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95 | import mantid.simpleapi as api |
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96 | |
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97 | tablews = api.CreateEmptyTableWorkspace(OutputWorkspace=str(wsname)) |
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98 | |
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99 | tablews.addColumn("str", "Name") |
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100 | tablews.addColumn("double", "A0") |
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101 | tablews.addColumn("double", "A1") |
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102 | tablews.addColumn("int", "NonNegative") |
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103 | tablews.addColumn("int", "Group") |
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104 | |
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105 | group = 0 |
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106 | tablews.addRow(["Dtt1" , 5.0, 0.0, 0, group]) |
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107 | tablews.addRow(["Dtt1t" , 5.0, 0.0, 0, group]) |
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108 | tablews.addRow(["Dtt2t" , 0.1, 1.0, 0, group]) |
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109 | tablews.addRow(["Zero" , 5.0, 0.0, 0, group]) |
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110 | tablews.addRow(["Zerot" , 5.0, 0.0, 0, group]) |
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111 | tablews.addRow(["Width" , 0.0, 0.1, 1, group]) |
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112 | tablews.addRow(["Tcross", 0.0, 1.0, 1, group]) |
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113 | |
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114 | group = 1 |
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115 | tablews.addRow(["Beta0" , 0.50, 1.0, 0, group]) |
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116 | tablews.addRow(["Beta1" , 0.05, 1.0, 0, group]) |
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117 | tablews.addRow(["Beta0t", 0.50, 1.0, 0, group]) |
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118 | tablews.addRow(["Beta1t", 0.05, 1.0, 0, group]) |
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119 | |
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120 | group = 2 |
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121 | tablews.addRow(["Alph0" , 0.05, 1.0, 0, group]) |
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122 | tablews.addRow(["Alph1" , 0.02, 1.0, 0, group]) |
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123 | tablews.addRow(["Alph0t", 0.10, 1.0, 0, group]) |
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124 | tablews.addRow(["Alph1t", 0.05, 1.0, 0, group]) |
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125 | |
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126 | group = 3 |
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127 | tablews.addRow(["Sig0", 2.0, 1.0, 1, group]) |
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128 | tablews.addRow(["Sig1", 2.0, 1.0, 1, group]) |
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129 | tablews.addRow(["Sig2", 2.0, 1.0, 1, group]) |
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130 | |
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131 | group = 4 |
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132 | tablews.addRow(["Gam0", 2.0, 1.0, 0, group]) |
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133 | tablews.addRow(["Gam1", 2.0, 1.0, 0, group]) |
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134 | tablews.addRow(["Gam2", 2.0, 1.0, 0, group]) |
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135 | |
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136 | return tablews |
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137 | |
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138 | def breakParametersGroups(tablews): |
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139 | """ Break the parameter groups. Such that each parameter/row has an individual group |
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140 | """ |
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141 | numrows = tablews.rowCount() |
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142 | for ir in xrange(numrows): |
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143 | tablews.setCell(ir, 4, ir) |
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144 | |
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145 | return |
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146 | |
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147 | def resetParametersGroups(tablews): |
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148 | """ Set the group number to original setup |
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149 | """ |
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150 | numrows = tablews.rowCount() |
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151 | for ir in xrange(numrows): |
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152 | parname = tablews.cell(ir, 0) |
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153 | if parname in ["Dtt1", "Dtt1t", "Dtt2t", "Zero", "Zerot", "Width", "Tcross"]: |
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154 | group = 0 |
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155 | elif parname in ["Beta0", "Beta1", "Beta0t", "Beta1t"]: |
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156 | group = 1 |
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157 | elif parname in ["Alph0", "Alph1", "Alph0t", "Alph1t"]: |
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158 | group = 2 |
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159 | elif parname in ["Sig0", "Sig1", "Sig2"]: |
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160 | group = 3 |
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161 | else: |
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162 | group = 4 |
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163 | tablews.setCell(ir, 4, group) |
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164 | return |
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165 | |
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166 | def doStep4(numsteps): |
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167 | """ Use Monte Carlo random/drunken walk for solution |
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168 | FitRegion = '8500,49000', |
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169 | BackgroundParametersWorkspace ='PG3_10808_Background_Parameters', |
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170 | """ |
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171 | global datawsname |
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172 | global instrparamwsname |
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173 | global braggpeakparamwsname |
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174 | global startx, endx |
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175 | global backgroundorder, bkgdtablewsname |
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176 | |
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177 | outputwsname = '%s_MC_%s' % (datawsname, numsteps) |
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178 | outputwsname2 = '%s_MC_%s' % (datawsname, numprofsteps) |
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179 | |
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180 | print instrparamwsname |
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181 | print braggpeakparamwsname |
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182 | print startx, endx |
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183 | |
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184 | instwsname = 'Bank1InstrumentParametersTable' |
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185 | |
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186 | # Set up the parameters to refine |
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187 | UpdatePeakParameterTableValue( |
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188 | InputWorkspace=instwsname, |
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189 | Column="FitOrTie", |
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190 | NewStringValue="tie") |
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191 | UpdatePeakParameterTableValue( |
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192 | InputWorkspace=instwsname, |
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193 | Column="FitOrTie", |
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194 | ParameterNames=["Dtt1", "Dtt1t", "Zerot", "Width"], |
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195 | #ParameterNames=["Dtt1", "Dtt1t", "Zerot"], |
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196 | NewStringValue="fit") |
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197 | |
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198 | # Limit the range of MC |
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199 | cwl = 0.533 |
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200 | UpdatePeakParameterTableValue( |
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201 | InputWorkspace=instwsname, |
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202 | Column="Min", |
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203 | ParameterNames=["Width"], |
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204 | NewFloatValue=0.50) #cwl*0.25) |
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205 | |
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206 | UpdatePeakParameterTableValue( |
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207 | InputWorkspace=instwsname, |
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208 | Column="Max", |
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209 | ParameterNames=["Width"], |
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210 | NewFloatValue=1.25) #cwl*4.0) |
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211 | |
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212 | wsname = "MCSetupParameterTable" |
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213 | tablews = generateMCSetupTable(wsname) |
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214 | #breakParametersGroups(tablews) |
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215 | |
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216 | print "Fit range: %f , %f" % (startx, endx) |
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217 | LeBailFit( |
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218 | InputWorkspace = datawsname, |
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219 | OutputWorkspace = outputwsname, |
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220 | InputParameterWorkspace = instwsname, |
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221 | OutputParameterWorkspace = 'Bank1RefinedProfileTable', |
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222 | InputHKLWorkspace = 'BraggPeakParameterTable1', |
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223 | OutputPeaksWorkspace = 'BraggPeakRefinedParameterTable', |
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224 | FitRegion = '%f, %f' % (startx, endx), |
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225 | Function = 'MonteCarlo', |
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226 | NumberMinimizeSteps = numsteps, |
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227 | BackgroundParametersWorkspace = bkgdtablewsname, |
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228 | UseInputPeakHeights = False, |
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229 | PeakRadius ='8', |
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230 | Minimizer = 'Levenberg-Marquardt', |
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231 | MCSetupWorkspace = str(wsname), |
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232 | Damping = '5.0', |
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233 | RandomSeed = 0, |
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234 | AnnealingTemperature = 100.0, |
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235 | DrunkenWalk = True) |
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236 | |
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237 | # Set up the parameters to refine |
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238 | |
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239 | instwsname = str('Bank1RefinedProfileTable') |
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240 | UpdatePeakParameterTableValue( |
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241 | InputWorkspace=instwsname, |
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242 | Column="FitOrTie", |
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243 | NewStringValue="tie") |
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244 | UpdatePeakParameterTableValue( |
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245 | InputWorkspace=instwsname, |
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246 | Column="FitOrTie", |
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247 | ParameterNames=["Alph0", "Alph0t", "Alph1", "Beta0", "Beta1", "Beta0t", "Beta1t", "Sig1", "Sig2"], |
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248 | NewStringValue="fit") |
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249 | |
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250 | #breakParametersGroups(tablews) |
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251 | |
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252 | print "Fit range: %f , %f" % (startx, endx) |
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253 | LeBailFit( |
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254 | InputWorkspace = datawsname, |
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255 | OutputWorkspace = outputwsname2, |
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256 | InputParameterWorkspace = instwsname, |
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257 | OutputParameterWorkspace = 'Bank1RefinedProfileTable2', |
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258 | InputHKLWorkspace = 'BraggPeakParameterTable1', |
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259 | OutputPeaksWorkspace = 'BraggPeakParameterTable4', |
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260 | FitRegion = '%f, %f' % (startx, endx), |
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261 | Function = 'MonteCarlo', |
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262 | NumberMinimizeSteps = numprofsteps/10, |
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263 | BackgroundParametersWorkspace = bkgdtablewsname, |
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264 | UseInputPeakHeights = False, |
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265 | PeakRadius ='8', |
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266 | Minimizer = 'Levenberg-Marquardt', |
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267 | MCSetupWorkspace = str(wsname), |
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268 | Damping = '1.0', |
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269 | RandomSeed = 0, |
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270 | AnnealingTemperature = 100.0, |
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271 | DrunkenWalk = True) |
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272 | return |
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273 | |
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274 | |
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275 | def main(argv): |
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276 | """ Main |
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277 | """ |
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278 | global numsteps |
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279 | if numsteps <= 0: |
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280 | numsteps = 200 |
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281 | print "Using default number of steps 200" |
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282 | |
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283 | setupGlobals("/home/wzz/Projects/MantidTests/LeBailFit/Test2013B/Bank1/Calibration_Information.config") |
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284 | |
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285 | doStep4(numsteps) |
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286 | |
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287 | return |
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288 | |
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289 | if __name__=="__main__": |
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290 | main([]) |
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