1 | # Bayes routines |
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2 | # Fortran programs use fixed length arrays whereas Python has variable lenght lists |
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3 | # Input : the Python list is padded to Fortrans length using procedure PadArray |
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4 | # Output : the Fortran numpy array is sliced to Python length using dataY = yout[:ny] |
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5 | # |
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6 | from IndirectImport import * |
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7 | if is_supported_f2py_platform(): |
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8 | Er = import_f2py("erange") |
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9 | QLr = import_f2py("QLres") |
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10 | QLd = import_f2py("QLdata") |
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11 | Qse = import_f2py("QLse") |
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12 | Que = import_f2py("Quest") |
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13 | resnorm = import_f2py("ResNorm") |
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14 | else: |
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15 | unsupported_message() |
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16 | |
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17 | from mantid.simpleapi import * |
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18 | from mantid import config, logger, mtd |
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19 | from IndirectCommon import * |
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20 | import sys, platform, math, os.path, numpy as np |
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21 | mp = import_mantidplot() |
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22 | |
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23 | def CalcErange(inWS,ns,er,nbin): |
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24 | rscl = 1.0 |
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25 | array_len = 4096 # length of array in Fortran |
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26 | N,X,Y,E = GetXYE(inWS,ns,array_len) # get data |
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27 | nout,bnorm,Xdat=Er.erange(N,X,Y,E,er,nbin,rscl) # calculate energy range |
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28 | if nout[0] == 0: |
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29 | error = 'Erange - calculated points is Zero' |
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30 | logger.notice('ERROR *** ' + error) |
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31 | sys.exit(error) |
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32 | if nout[1] == 0: |
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33 | error = 'Erange - calculated Imin is Zero' |
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34 | logger.notice('ERROR *** ' + error) |
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35 | sys.exit(error) |
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36 | if nout[2] == 0: |
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37 | error = 'Erange - calculated Imax is Zero' |
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38 | logger.notice('ERROR *** ' + error) |
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39 | sys.exit(error) |
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40 | return nout,bnorm,Xdat,X,Y,E |
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41 | |
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42 | def GetXYE(inWS,n,array_len): |
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43 | Xin = mtd[inWS].readX(n) |
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44 | N = len(Xin)-1 # get no. points from length of x array |
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45 | Yin = mtd[inWS].readY(n) |
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46 | Ein = mtd[inWS].readE(n) |
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47 | X=PadArray(Xin,array_len) |
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48 | Y=PadArray(Yin,array_len) |
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49 | E=PadArray(Ein,array_len) |
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50 | return N,X,Y,E |
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51 | |
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52 | def GetResNorm(ngrp): |
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53 | if ngrp == 0: # read values from WS |
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54 | dtnorm = mtd['ResNorm_1'].readY(0) |
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55 | xscale = mtd['ResNorm_2'].readY(0) |
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56 | else: # constant values |
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57 | dtnorm = [] |
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58 | xscale = [] |
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59 | for m in range(0,ngrp): |
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60 | dtnorm.append(1.0) |
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61 | xscale.append(1.0) |
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62 | dtn=PadArray(dtnorm,51) # pad for Fortran call |
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63 | xsc=PadArray(xscale,51) |
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64 | return dtn,xsc |
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65 | |
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66 | def ReadNormFile(o_res,nsam,Verbose): # get norm & scale values |
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67 | if o_res == 1: # use ResNorm file option=o_res |
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68 | Xin = mtd['ResNorm_1'].readX(0) |
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69 | nrm = len(Xin) # no. points from length of x array |
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70 | if nrm == 0: |
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71 | error = 'ResNorm file has no dtnorm points' |
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72 | logger.notice('ERROR *** ' + error) |
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73 | sys.exit(error) |
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74 | Xin = mtd['ResNorm_2'].readX(0) # no. points from length of x array |
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75 | if len(Xin) == 0: |
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76 | error = 'ResNorm file has no xscale points' |
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77 | logger.notice('ERROR *** ' + error) |
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78 | sys.exit(error) |
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79 | if nrm != nsam: # check that no. groups are the same |
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80 | error = 'ResNorm groups (' +str(nrm) + ') not = Sample (' +str(nsam) +')' |
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81 | logger.notice('ERROR *** ' + error) |
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82 | sys.exit(error) |
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83 | else: |
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84 | dtn,xsc = GetResNorm(0) |
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85 | if o_res == 0: # do not use ResNorm file option=o_res |
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86 | dtn,xsc = GetResNorm(nsam) |
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87 | return dtn,xsc |
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88 | |
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89 | def ReadWidthFile(op_w1,wfile,ngrp,Verbose): # reads width file ASCII |
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90 | workdir = config['defaultsave.directory'] |
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91 | if op_w1 == 1: # use width1 data option=o_w1 |
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92 | if Verbose: |
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93 | w_path = os.path.join(workdir, wfile) # path name for nxs file |
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94 | logger.notice('Width file is ' + w_path) |
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95 | handle = open(w_path, 'r') |
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96 | asc = [] |
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97 | for line in handle: |
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98 | line = line.rstrip() |
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99 | asc.append(line) |
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100 | handle.close() |
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101 | lasc = len(asc) |
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102 | if lasc == 0: |
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103 | error = 'No groups in width file' |
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104 | logger.notice('ERROR *** ' + error) |
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105 | sys.exit(error) |
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106 | if lasc != ngrp: # check that no. groups are the same |
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107 | error = 'Width groups (' +str(lasc) + ') not = Sample (' +str(ngrp) +')' |
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108 | logger.notice('ERROR *** ' + error) |
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109 | sys.exit(error) |
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110 | else: # constant values |
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111 | Wy = [] |
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112 | We = [] |
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113 | for m in range(0,ngrp): |
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114 | Wy.append(0.0) |
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115 | We.append(0.0) |
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116 | Wy=PadArray(Wy,51) # pad for Fortran call |
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117 | We=PadArray(We,51) |
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118 | return Wy,We |
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119 | |
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120 | def CheckBinning(nbins): |
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121 | nbin = nbins[0] |
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122 | if nbin == '0': |
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123 | error = 'Sample binning is Zero' |
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124 | logger.notice('ERROR *** ' + error) |
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125 | sys.exit(error) |
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126 | if len(nbins) == 2: |
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127 | nrbin = nbins[1] |
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128 | if nrbin == '0': |
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129 | error = 'Resolution binning is Zero' |
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130 | logger.notice('ERROR *** ' + error) |
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131 | sys.exit(error) |
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132 | else: |
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133 | nrbin = 1 |
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134 | return nbin,nrbin |
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135 | |
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136 | # QLines programs |
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137 | |
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138 | def QLRun(program,samWS,resWS,rsname,erange,nbins,fitOp,wfile,Loop,Verbose,Plot,Save): |
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139 | StartTime(program) |
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140 | workdir = config['defaultsave.directory'] |
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141 | facility = config['default.facility'] |
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142 | array_len = 4096 # length of array in Fortran |
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143 | CheckXrange(erange,'Energy') |
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144 | nbin,nrbin = CheckBinning(nbins) |
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145 | if Verbose: |
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146 | logger.notice('Sample is ' + samWS) |
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147 | logger.notice('Resolution is ' + resWS) |
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148 | if facility == 'ISIS': |
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149 | CheckAnalysers(samWS,resWS,Verbose) |
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150 | efix = getEfixed(samWS) |
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151 | theta,Q = GetThetaQ(samWS) |
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152 | nsam,ntc = CheckHistZero(samWS) |
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153 | if Loop != True: |
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154 | nsam = 1 |
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155 | nres,ntr = CheckHistZero(resWS) |
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156 | if program == 'QL': |
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157 | if nres == 1: |
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158 | prog = 'QLr' # res file |
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159 | else: |
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160 | prog = 'QLd' # data file |
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161 | CheckHistSame(samWS,'Sample',resWS,'Resolution') |
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162 | if program == 'QSe': |
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163 | if nres == 1: |
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164 | prog = 'QSe' # res file |
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165 | else: |
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166 | error = 'Stretched Exp ONLY works with RES file' |
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167 | logger.notice('ERROR *** ' + error) |
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168 | sys.exit(error) |
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169 | if Verbose: |
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170 | logger.notice('Version is ' +prog) |
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171 | logger.notice(' Number of spectra = '+str(nsam)) |
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172 | logger.notice(' Erange : '+str(erange[0])+' to '+str(erange[1])) |
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173 | Wy,We = ReadWidthFile(fitOp[2],wfile,nsam,Verbose) |
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174 | dtn,xsc = ReadNormFile(fitOp[3],nsam,Verbose) |
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175 | fname = samWS[:-4] + '_'+ prog |
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176 | probWS = fname + '_Prob' |
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177 | fitWS = fname + '_Fit' |
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178 | datWS = fname + '_Data' |
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179 | if program == 'QSe': |
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180 | fwWS = fname + '_FwHm' |
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181 | itWS = fname + '_Inty' |
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182 | beWS = fname + '_Beta' |
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183 | if program == 'QL': |
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184 | fit1WS = fname + '_Fit1' |
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185 | fit2WS = fname + '_Fit2' |
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186 | res1WS = fname + '_Res1' |
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187 | res2WS = fname + '_Res2' |
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188 | wrks=workdir + samWS[:-4] |
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189 | if Verbose: |
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190 | logger.notice(' lptfile : '+wrks+'_'+prog+'.lpt') |
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191 | lwrk=len(wrks) |
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192 | wrks.ljust(140,' ') |
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193 | wrkr=resWS |
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194 | wrkr.ljust(140,' ') |
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195 | wrk = [wrks, wrkr] |
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196 | # |
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197 | if program == 'QL': # initialise probability list |
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198 | prob0 = [] |
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199 | prob1 = [] |
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200 | prob2 = [] |
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201 | xQ = np.array([Q[0]]) |
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202 | for m in range(1,nsam): |
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203 | xQ = np.append(xQ,Q[m]) |
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204 | xProb = xQ |
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205 | xProb = np.append(xProb,xQ) |
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206 | xProb = np.append(xProb,xQ) |
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207 | eProb = np.zeros(3*nsam) |
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208 | for m in range(0,nsam): |
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209 | if Verbose: |
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210 | logger.notice('Group ' +str(m)+ ' at angle '+ str(theta[m])) |
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211 | nsp = m+1 |
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212 | nout,bnorm,Xdat,Xv,Yv,Ev = CalcErange(samWS,m,erange,nbin) |
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213 | Ndat = nout[0] |
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214 | Imin = nout[1] |
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215 | Imax = nout[2] |
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216 | if prog == 'QLd': |
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217 | mm = m |
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218 | else: |
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219 | mm = 0 |
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220 | Nb,Xb,Yb,Eb = GetXYE(resWS,mm,array_len) # get resolution data |
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221 | numb = [nsam, nsp, ntc, Ndat, nbin, Imin, Imax, Nb, nrbin] |
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222 | rscl = 1.0 |
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223 | reals = [efix, theta[m], rscl, bnorm] |
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224 | if prog == 'QLr': |
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225 | nd,xout,yout,eout,yfit,yprob=QLr.qlres(numb,Xv,Yv,Ev,reals,fitOp, |
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226 | Xdat,Xb,Yb,Wy,We,dtn,xsc, |
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227 | wrks,wrkr,lwrk) |
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228 | message = ' Log(prob) : '+str(yprob[0])+' '+str(yprob[1])+' '+str(yprob[2])+' '+str(yprob[3]) |
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229 | if Verbose: |
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230 | logger.notice(message) |
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231 | if prog == 'QLd': |
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232 | nd,xout,yout,eout,yfit,yprob=QLd.qldata(numb,Xv,Yv,Ev,reals,fitOp, |
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233 | Xdat,Xb,Yb,Eb,Wy,We, |
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234 | wrks,wrkr,lwrk) |
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235 | message = ' Log(prob) : '+str(yprob[0])+' '+str(yprob[1])+' '+str(yprob[2])+' '+str(yprob[3]) |
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236 | if Verbose: |
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237 | logger.notice(message) |
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238 | if prog == 'QSe': |
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239 | nd,xout,yout,eout,yfit,yprob=Qse.qlstexp(numb,Xv,Yv,Ev,reals,fitOp, |
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240 | Xdat,Xb,Yb,Wy,We,dtn,xsc, |
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241 | wrks,wrkr,lwrk) |
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242 | dataX = xout[:nd] |
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243 | dataX = np.append(dataX,2*xout[nd-1]-xout[nd-2]) |
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244 | yfit_list = np.split(yfit[:4*nd],4) |
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245 | dataF0 = yfit_list[0] |
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246 | dataF1 = yfit_list[1] |
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247 | if program == 'QL': |
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248 | dataF2 = yfit_list[2] |
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249 | dataF3 = yfit_list[3] |
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250 | dataG = np.zeros(nd) |
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251 | datX = dataX |
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252 | datY = yout[:nd] |
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253 | datE = eout[:nd] |
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254 | datX = np.append(datX,dataX) |
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255 | datY = np.append(datY,dataF1[:nd]) |
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256 | datE = np.append(datE,dataG) |
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257 | res1 = dataF1[:nd] - yout[:nd] |
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258 | datX = np.append(datX,dataX) |
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259 | datY = np.append(datY,res1) |
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260 | datE = np.append(datE,dataG) |
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261 | nsp = 3 |
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262 | names = 'data,fit.1,diff.1' |
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263 | res_plot = [0, 1, 2] |
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264 | if program == 'QL': |
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265 | datX = np.append(datX,dataX) |
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266 | datY = np.append(datY,dataF2[:nd]) |
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267 | datE = np.append(datE,dataG) |
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268 | res2 = dataF2[:nd] - yout[:nd] |
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269 | datX = np.append(datX,dataX) |
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270 | datY = np.append(datY,res2) |
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271 | datE = np.append(datE,dataG) |
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272 | nsp += 2 |
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273 | names += ',fit.2,diff.2' |
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274 | res_plot.append(4) |
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275 | prob0.append(yprob[0]) |
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276 | prob1.append(yprob[1]) |
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277 | prob2.append(yprob[2]) |
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278 | fitWS = fname+'_Result' |
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279 | fout = fitWS +'_'+ str(m) |
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280 | CreateWorkspace(OutputWorkspace=fout, DataX=datX, DataY=datY, DataE=datE, |
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281 | Nspec=nsp, UnitX='DeltaE', VerticalAxisUnit='Text', VerticalAxisValues=names) |
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282 | if m == 0: |
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283 | group = fout |
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284 | else: |
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285 | group += ',' + fout |
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286 | GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fitWS) |
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287 | if program == 'QL': |
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288 | yPr0 = np.array([prob0[0]]) |
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289 | yPr1 = np.array([prob1[0]]) |
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290 | yPr2 = np.array([prob2[0]]) |
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291 | for m in range(1,nsam): |
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292 | yPr0 = np.append(yPr0,prob0[m]) |
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293 | yPr1 = np.append(yPr1,prob1[m]) |
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294 | yPr2 = np.append(yPr2,prob2[m]) |
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295 | yProb = yPr0 |
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296 | yProb = np.append(yProb,yPr1) |
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297 | yProb = np.append(yProb,yPr2) |
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298 | CreateWorkspace(OutputWorkspace=probWS, DataX=xProb, DataY=yProb, DataE=eProb, |
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299 | Nspec=3, UnitX='MomentumTransfer') |
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300 | C2Fw(samWS[:-4],fname) |
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301 | if (Plot != 'None'): |
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302 | QLPlotQL(fname,Plot,res_plot,Loop) |
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303 | if program == 'QSe': |
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304 | C2Se(fname) |
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305 | if (Plot != 'None'): |
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306 | QLPlotQSe(fname,Plot,res_plot,Loop) |
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307 | if Save: |
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308 | fit_path = os.path.join(workdir,fitWS+'.nxs') |
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309 | SaveNexusProcessed(InputWorkspace=fitWS, Filename=fit_path) |
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310 | if Verbose: |
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311 | logger.notice('Output file created : ' + fit_path) |
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312 | EndTime(program) |
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313 | |
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314 | def LorBlock(a,first,nl): #read Ascii block of Integers |
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315 | line1 = a[first] |
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316 | first += 1 |
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317 | val = ExtractFloat(a[first]) #Q,AMAX,HWHM,BSCL,GSCL |
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318 | Q = val[0] |
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319 | AMAX = val[1] |
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320 | HWHM = val[2] |
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321 | BSCL = val[3] |
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322 | GSCL = val[4] |
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323 | first += 1 |
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324 | val = ExtractFloat(a[first]) #A0,A1,A2,A4 |
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325 | int0 = [AMAX*val[0]] |
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326 | bgd1 = BSCL*val[1] |
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327 | bgd2 = BSCL*val[2] |
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328 | zero = GSCL*val[3] |
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329 | first += 1 |
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330 | val = ExtractFloat(a[first]) #AI,FWHM first peak |
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331 | fw = [2.*HWHM*val[1]] |
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332 | int = [AMAX*val[0]] |
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333 | if nl >= 2: |
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334 | first += 1 |
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335 | val = ExtractFloat(a[first]) #AI,FWHM second peak |
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336 | fw.append(2.*HWHM*val[1]) |
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337 | int.append(AMAX*val[0]) |
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338 | if nl == 3: |
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339 | first += 1 |
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340 | val = ExtractFloat(a[first]) #AI,FWHM third peak |
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341 | fw.append(2.*HWHM*val[1]) |
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342 | int.append(AMAX*val[0]) |
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343 | first += 1 |
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344 | val = ExtractFloat(a[first]) #SIG0 |
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345 | int0.append(val[0]) |
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346 | first += 1 |
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347 | val = ExtractFloat(a[first]) #SIGIK |
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348 | int.append(AMAX*math.sqrt(math.fabs(val[0])+1.0e-20)) |
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349 | first += 1 |
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350 | val = ExtractFloat(a[first]) #SIGFK |
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351 | fw.append(2.0*HWHM*math.sqrt(math.fabs(val[0])+1.0e-20)) |
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352 | if nl >= 2: # second peak |
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353 | first += 1 |
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354 | val = ExtractFloat(a[first]) #SIGIK |
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355 | int.append(AMAX*math.sqrt(math.fabs(val[0])+1.0e-20)) |
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356 | first += 1 |
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357 | val = ExtractFloat(a[first]) #SIGFK |
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358 | fw.append(2.0*HWHM*math.sqrt(math.fabs(val[0])+1.0e-20)) |
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359 | if nl == 3: # third peak |
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360 | first += 1 |
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361 | val = ExtractFloat(a[first]) #SIGIK |
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362 | int.append(AMAX*math.sqrt(math.fabs(val[0])+1.0e-20)) |
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363 | first += 1 |
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364 | val = ExtractFloat(a[first]) #SIGFK |
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365 | fw.append(2.0*HWHM*math.sqrt(math.fabs(val[0])+1.0e-20)) |
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366 | first += 1 |
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367 | return first,Q,int0,fw,int #values as list |
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368 | |
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369 | def ReadQlFile(prog,sname,nl): |
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370 | workdir = config['defaultsave.directory'] |
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371 | fname = sname |
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372 | file = fname + '.ql' +str(nl) |
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373 | handle = open(os.path.join(workdir, file), 'r') |
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374 | asc = [] |
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375 | for line in handle: |
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376 | line = line.rstrip() |
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377 | asc.append(line) |
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378 | handle.close() |
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379 | lasc = len(asc) |
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380 | var = asc[3].split() #split line on spaces |
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381 | nspec = var[0] |
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382 | ndat = var[1] |
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383 | var = ExtractInt(asc[6]) |
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384 | first = 7 |
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385 | Xout = [] |
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386 | Yf1 = [] |
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387 | Ef1 = [] |
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388 | Yf2 = [] |
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389 | Ef2 = [] |
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390 | Yf3 = [] |
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391 | Ef3 = [] |
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392 | Yi1 = [] |
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393 | Ei1 = [] |
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394 | Yi2 = [] |
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395 | Ei2 = [] |
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396 | Yi3 = [] |
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397 | Ei3 = [] |
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398 | ns = int(nspec) |
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399 | for m in range(0,ns): |
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400 | if nl == 1: |
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401 | first,Q,int0,fw,it = LorBlock(asc,first,1) |
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402 | Xout.append(Q) |
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403 | Yf1.append(fw[0]) |
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404 | Ef1.append(fw[1]) |
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405 | Yi1.append(it[0]) |
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406 | Ei1.append(it[1]) |
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407 | if nl == 2: |
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408 | first,Q,int0,fw,it = LorBlock(asc,first,2) |
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409 | Xout.append(Q) |
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410 | Yf1.append(fw[0]) |
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411 | Ef1.append(fw[2]) |
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412 | Yf2.append(fw[1]) |
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413 | Ef2.append(fw[3]) |
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414 | Yi1.append(it[0]) |
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415 | Ei1.append(it[2]) |
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416 | Yi2.append(it[1]) |
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417 | Ei2.append(it[3]) |
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418 | if nl == 3: |
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419 | first,Q,int0,fw,it = LorBlock(asc,first,3) |
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420 | Xout.append(Q) |
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421 | Yf1.append(fw[0]) |
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422 | Ef1.append(fw[3]) |
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423 | Yf2.append(fw[1]) |
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424 | Ef2.append(fw[4]) |
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425 | Yf3.append(fw[2]) |
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426 | Ef3.append(fw[5]) |
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427 | Yi1.append(it[0]) |
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428 | Ei1.append(it[3]) |
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429 | Yi2.append(it[1]) |
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430 | Ei2.append(it[4]) |
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431 | Yi3.append(it[2]) |
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432 | Ei3.append(it[5]) |
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433 | if nl == 1: |
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434 | CreateWorkspace(OutputWorkspace=fname+'_FW11', DataX=Xout, DataY=Yf1, DataE=Ef1, |
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435 | Nspec=1, UnitX='MomentumTransfer') |
---|
436 | CreateWorkspace(OutputWorkspace=fname+'_IT11', DataX=Xout, DataY=Yi1, DataE=Ei1, |
---|
437 | Nspec=1, UnitX='MomentumTransfer') |
---|
438 | if nl == 2: |
---|
439 | CreateWorkspace(OutputWorkspace=fname+'_FW21', DataX=Xout, DataY=Yf1, DataE=Ef1, |
---|
440 | Nspec=1, UnitX='MomentumTransfer') |
---|
441 | CreateWorkspace(OutputWorkspace=fname+'_FW22', DataX=Xout, DataY=Yf2, DataE=Ef2, |
---|
442 | Nspec=1, UnitX='MomentumTransfer') |
---|
443 | CreateWorkspace(OutputWorkspace=fname+'_IT21', DataX=Xout, DataY=Yi1, DataE=Ei1, |
---|
444 | Nspec=1, UnitX='MomentumTransfer') |
---|
445 | CreateWorkspace(OutputWorkspace=fname+'_IT22', DataX=Xout, DataY=Yi2, DataE=Ei2, |
---|
446 | Nspec=1, UnitX='MomentumTransfer') |
---|
447 | if nl == 3: |
---|
448 | CreateWorkspace(OutputWorkspace=fname+'_FW31', DataX=Xout, DataY=Yf1, DataE=Ef1, |
---|
449 | Nspec=1, UnitX='MomentumTransfer') |
---|
450 | CreateWorkspace(OutputWorkspace=fname+'_FW32', DataX=Xout, DataY=Yf2, DataE=Ef2, |
---|
451 | Nspec=1, UnitX='MomentumTransfer') |
---|
452 | CreateWorkspace(OutputWorkspace=fname+'_FW33', DataX=Xout, DataY=Yf3, DataE=Ef3, |
---|
453 | Nspec=1, UnitX='MomentumTransfer') |
---|
454 | CreateWorkspace(OutputWorkspace=fname+'_IT31', DataX=Xout, DataY=Yi1, DataE=Ei1, |
---|
455 | Nspec=1, UnitX='MomentumTransfer') |
---|
456 | CreateWorkspace(OutputWorkspace=fname+'_IT32', DataX=Xout, DataY=Yi2, DataE=Ei2, |
---|
457 | Nspec=1, UnitX='MomentumTransfer') |
---|
458 | CreateWorkspace(OutputWorkspace=fname+'_IT33', DataX=Xout, DataY=Yi3, DataE=Ei3, |
---|
459 | Nspec=1, UnitX='MomentumTransfer') |
---|
460 | |
---|
461 | def C2Fw(prog,sname): |
---|
462 | workdir = config['defaultsave.directory'] |
---|
463 | fname = sname |
---|
464 | ReadQlFile(prog,sname,1) |
---|
465 | ReadQlFile(prog,sname,2) |
---|
466 | ReadQlFile(prog,sname,3) |
---|
467 | group2 = fname + '_FW21,'+ fname + '_FW22' |
---|
468 | group3 = fname + '_FW31,'+ fname + '_FW32,'+ fname + '_FW33' |
---|
469 | group = fname + '_FW11,'+ group2 +','+ group3 |
---|
470 | GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fname+'_FwHm') |
---|
471 | group2 = fname + '_IT21,'+ fname + '_IT22' |
---|
472 | group3 = fname + '_IT31,'+ fname + '_IT32,'+ fname + '_IT33' |
---|
473 | group = fname + '_IT11,'+ group2 +','+ group3 |
---|
474 | GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fname+'_Inty') |
---|
475 | group = fname + '_FwHm,'+ fname + '_Inty' |
---|
476 | GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fname+'_Parameters') |
---|
477 | opath = os.path.join(workdir,fname+'_Parameters.nxs') |
---|
478 | SaveNexusProcessed(InputWorkspace=fname+'_Parameters', Filename=opath) |
---|
479 | |
---|
480 | def SeBlock(a,first): #read Ascii block of Integers |
---|
481 | line1 = a[first] |
---|
482 | first += 1 |
---|
483 | val = ExtractFloat(a[first]) #Q,AMAX,HWHM |
---|
484 | Q = val[0] |
---|
485 | AMAX = val[1] |
---|
486 | HWHM = val[2] |
---|
487 | first += 1 |
---|
488 | val = ExtractFloat(a[first]) #A0 |
---|
489 | int0 = [AMAX*val[0]] |
---|
490 | first += 1 |
---|
491 | val = ExtractFloat(a[first]) #AI,FWHM first peak |
---|
492 | fw = [2.*HWHM*val[1]] |
---|
493 | int = [AMAX*val[0]] |
---|
494 | first += 1 |
---|
495 | val = ExtractFloat(a[first]) #SIG0 |
---|
496 | int0.append(val[0]) |
---|
497 | first += 1 |
---|
498 | val = ExtractFloat(a[first]) #SIG3K |
---|
499 | int.append(AMAX*math.sqrt(math.fabs(val[0])+1.0e-20)) |
---|
500 | first += 1 |
---|
501 | val = ExtractFloat(a[first]) #SIG1K |
---|
502 | fw.append(2.0*HWHM*math.sqrt(math.fabs(val[0])+1.0e-20)) |
---|
503 | first += 1 |
---|
504 | be = ExtractFloat(a[first]) #EXPBET |
---|
505 | first += 1 |
---|
506 | val = ExtractFloat(a[first]) #SIG2K |
---|
507 | be.append(math.sqrt(math.fabs(val[0])+1.0e-20)) |
---|
508 | first += 1 |
---|
509 | return first,Q,int0,fw,int,be #values as list |
---|
510 | |
---|
511 | def C2Se(sname): |
---|
512 | workdir = config['defaultsave.directory'] |
---|
513 | prog = 'QSe' |
---|
514 | fname = sname |
---|
515 | file = fname + '.qse' |
---|
516 | handle = open(os.path.join(workdir, file), 'r') |
---|
517 | asc = [] |
---|
518 | for line in handle: |
---|
519 | line = line.rstrip() |
---|
520 | asc.append(line) |
---|
521 | handle.close() |
---|
522 | lasc = len(asc) |
---|
523 | var = asc[3].split() #split line on spaces |
---|
524 | nspec = var[0] |
---|
525 | ndat = var[1] |
---|
526 | var = ExtractInt(asc[6]) |
---|
527 | first = 7 |
---|
528 | Xout = [] |
---|
529 | Yf = [] |
---|
530 | Ef = [] |
---|
531 | Yi = [] |
---|
532 | Ei = [] |
---|
533 | Yb = [] |
---|
534 | Eb = [] |
---|
535 | ns = int(nspec) |
---|
536 | for m in range(0,ns): |
---|
537 | first,Q,int0,fw,it,be = SeBlock(asc,first) |
---|
538 | Xout.append(Q) |
---|
539 | Yf.append(fw[0]) |
---|
540 | Ef.append(fw[1]) |
---|
541 | Yi.append(it[0]) |
---|
542 | Ei.append(it[1]) |
---|
543 | Yb.append(be[0]) |
---|
544 | Eb.append(be[1]) |
---|
545 | CreateWorkspace(OutputWorkspace=fname+'_FwHm', DataX=Xout, DataY=Yf, DataE=Ef, |
---|
546 | Nspec=1, UnitX='MomentumTransfer') |
---|
547 | CreateWorkspace(OutputWorkspace=fname+'_Inty', DataX=Xout, DataY=Yi, DataE=Ei, |
---|
548 | Nspec=1, UnitX='MomentumTransfer') |
---|
549 | CreateWorkspace(OutputWorkspace=fname+'_Beta', DataX=Xout, DataY=Yb, DataE=Eb, |
---|
550 | Nspec=1, UnitX='MomentumTransfer') |
---|
551 | group = fname + '_FwHm,'+ fname + '_Inty,'+ fname + '_Beta' |
---|
552 | GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fname+'_Parameters') |
---|
553 | opath = os.path.join(workdir,fname+'_Parameters.nxs') |
---|
554 | SaveNexusProcessed(InputWorkspace=fname+'_Parameters', Filename=opath) |
---|
555 | |
---|
556 | def QLPlotQL(inputWS,Plot,res_plot,Loop): |
---|
557 | if Loop: |
---|
558 | if (Plot == 'Prob' or Plot == 'All'): |
---|
559 | pWS = inputWS+'_Prob' |
---|
560 | p_plot=mp.plotSpectrum(pWS,[1,2],False) |
---|
561 | if (Plot == 'Intensity' or Plot == 'All'): |
---|
562 | iWS = [inputWS+'_IT11', inputWS+'_IT21', inputWS+'_IT22'] |
---|
563 | i_plot=mp.plotSpectrum(iWS,0,True) |
---|
564 | if (Plot == 'FwHm' or Plot == 'All'): |
---|
565 | wWS = [inputWS+'_FW11', inputWS+'_FW21', inputWS+'_FW22'] |
---|
566 | w_plot=mp.plotSpectrum(wWS,0,True) |
---|
567 | if (Plot == 'Fit' or Plot == 'All'): |
---|
568 | fWS = inputWS+'_Result_0' |
---|
569 | f_plot=mp.plotSpectrum(fWS,res_plot,False) |
---|
570 | |
---|
571 | def QLPlotQSe(inputWS,Plot,res_plot,Loop): |
---|
572 | if Loop: |
---|
573 | if (Plot == 'Intensity' or Plot == 'All'): |
---|
574 | i_plot=mp.plotSpectrum(inputWS+'_Inty',0,True) |
---|
575 | if (Plot == 'FwHm' or Plot == 'All'): |
---|
576 | w_plot=mp.plotSpectrum(inputWS+'_FwHm',0,True) |
---|
577 | if (Plot == 'Beta' or Plot == 'All'): |
---|
578 | s_plot=mp.plotSpectrum(inputWS+'_Beta',0,True) |
---|
579 | if (Plot == 'Fit' or Plot == 'All'): |
---|
580 | fWS = inputWS+'_Result_0' |
---|
581 | f_plot=mp.plotSpectrum(fWS,res_plot,False) |
---|
582 | |
---|
583 | # Quest programs |
---|
584 | |
---|
585 | def CheckBetSig(nbs): |
---|
586 | Nsig = int(nbs[1]) |
---|
587 | if Nsig == 0: |
---|
588 | error = 'Number of sigma points is Zero' |
---|
589 | logger.notice('ERROR *** ' + error) |
---|
590 | sys.exit(error) |
---|
591 | if Nsig > 200: |
---|
592 | error = 'Max number of sigma points is 200' |
---|
593 | logger.notice('ERROR *** ' + error) |
---|
594 | sys.exit(error) |
---|
595 | Nbet = int(nbs[0]) |
---|
596 | if Nbet == 0: |
---|
597 | error = 'Number of beta points is Zero' |
---|
598 | logger.notice('ERROR *** ' + error) |
---|
599 | sys.exit(error) |
---|
600 | if Nbet > 200: |
---|
601 | error = 'Max number of beta points is 200' |
---|
602 | logger.notice('ERROR *** ' + error) |
---|
603 | sys.exit(error) |
---|
604 | return Nbet,Nsig |
---|
605 | |
---|
606 | def QuestRun(samWS,resWS,nbs,erange,nbins,fitOp,Loop,Verbose,Plot,Save): |
---|
607 | StartTime('Quest') |
---|
608 | workdir = config['defaultsave.directory'] |
---|
609 | array_len = 4096 # length of array in Fortran |
---|
610 | CheckXrange(erange,'Energy') |
---|
611 | nbin,nrbin = CheckBinning(nbins) |
---|
612 | if Verbose: |
---|
613 | logger.notice('Sample is ' + samWS) |
---|
614 | logger.notice('Resolution is ' + resWS) |
---|
615 | CheckAnalysers(samWS,resWS,Verbose) |
---|
616 | nsam,ntc = CheckHistZero(samWS) |
---|
617 | if Loop != True: |
---|
618 | nsam = 1 |
---|
619 | efix = getEfixed(samWS) |
---|
620 | theta,Q = GetThetaQ(samWS) |
---|
621 | nres,ntr = CheckHistZero(resWS) |
---|
622 | if nres == 1: |
---|
623 | prog = 'Qst' # res file |
---|
624 | else: |
---|
625 | error = 'Stretched Exp ONLY works with RES file' |
---|
626 | logger.notice('ERROR *** ' + error) |
---|
627 | sys.exit(error) |
---|
628 | if Verbose: |
---|
629 | logger.notice(' Number of spectra = '+str(nsam)) |
---|
630 | logger.notice(' Erange : '+str(erange[0])+' to '+str(erange[1])) |
---|
631 | dtn,xsc = ReadNormFile(fitOp[3],nsam,Verbose) |
---|
632 | fname = samWS[:-4] + '_'+ prog |
---|
633 | wrks=workdir + samWS[:-4] |
---|
634 | if Verbose: |
---|
635 | logger.notice(' lptfile : ' + wrks +'_Qst.lpt') |
---|
636 | lwrk=len(wrks) |
---|
637 | wrks.ljust(140,' ') |
---|
638 | wrkr=resWS |
---|
639 | wrkr.ljust(140,' ') |
---|
640 | wrk = [wrks, wrkr] |
---|
641 | Nbet,Nsig = CheckBetSig(nbs) |
---|
642 | eBet0 = np.zeros(Nbet) # set errors to zero |
---|
643 | eSig0 = np.zeros(Nsig) # set errors to zero |
---|
644 | rscl = 1.0 |
---|
645 | Qaxis = '' |
---|
646 | for m in range(0,nsam): |
---|
647 | if Verbose: |
---|
648 | logger.notice('Group ' +str(m)+ ' at angle '+ str(theta[m])) |
---|
649 | nsp = m+1 |
---|
650 | nout,bnorm,Xdat,Xv,Yv,Ev = CalcErange(samWS,m,erange,nbin) |
---|
651 | Ndat = nout[0] |
---|
652 | Imin = nout[1] |
---|
653 | Imax = nout[2] |
---|
654 | Nb,Xb,Yb,Eb = GetXYE(resWS,0,array_len) |
---|
655 | numb = [nsam, nsp, ntc, Ndat, nbin, Imin, Imax, Nb, nrbin, Nbet, Nsig] |
---|
656 | reals = [efix, theta[m], rscl, bnorm] |
---|
657 | xsout,ysout,xbout,ybout,zpout=Que.quest(numb,Xv,Yv,Ev,reals,fitOp, |
---|
658 | Xdat,Xb,Yb,wrks,wrkr,lwrk) |
---|
659 | dataXs = xsout[:Nsig] # reduce from fixed Fortran array |
---|
660 | dataYs = ysout[:Nsig] |
---|
661 | dataXb = xbout[:Nbet] |
---|
662 | dataYb = ybout[:Nbet] |
---|
663 | zpWS = fname + '_Zp' +str(m) |
---|
664 | if (m > 0): |
---|
665 | Qaxis += ',' |
---|
666 | Qaxis += str(Q[m]) |
---|
667 | for n in range(0,Nsig): |
---|
668 | yfit_list = np.split(zpout[:Nsig*Nbet],Nsig) |
---|
669 | dataYzp = yfit_list[n] |
---|
670 | if n == 0: |
---|
671 | CreateWorkspace(OutputWorkspace=zpWS, DataX=xbout[:Nbet], DataY=dataYzp[:Nbet], DataE=eBet0, |
---|
672 | Nspec=1, UnitX='MomentumTransfer') |
---|
673 | else: |
---|
674 | CreateWorkspace(OutputWorkspace='__Zpt', DataX=xbout[:Nbet], DataY=dataYzp[:Nbet], DataE=eBet0, |
---|
675 | Nspec=1, UnitX='MomentumTransfer') |
---|
676 | ConjoinWorkspaces(InputWorkspace1=zpWS, InputWorkspace2='__Zpt', CheckOverlapping=False) |
---|
677 | if m == 0: |
---|
678 | xSig = dataXs |
---|
679 | ySig = dataYs |
---|
680 | eSig = eSig0 |
---|
681 | xBet = dataXb |
---|
682 | yBet = dataYb |
---|
683 | eBet = eBet0 |
---|
684 | groupZ = zpWS |
---|
685 | else: |
---|
686 | xSig = np.append(xSig,dataXs) |
---|
687 | ySig = np.append(ySig,dataYs) |
---|
688 | eSig = np.append(eSig,eSig0) |
---|
689 | xBet = np.append(xBet,dataXb) |
---|
690 | yBet = np.append(yBet,dataYb) |
---|
691 | eBet = np.append(eBet,eBet0) |
---|
692 | groupZ = groupZ +','+ zpWS |
---|
693 | CreateWorkspace(OutputWorkspace=fname+'_Sigma', DataX=xSig, DataY=ySig, DataE=eSig, |
---|
694 | Nspec=nsam, UnitX='', VerticalAxisUnit='MomentumTransfer', VerticalAxisValues=Qaxis) |
---|
695 | CreateWorkspace(OutputWorkspace=fname+'_Beta', DataX=xBet, DataY=yBet, DataE=eBet, |
---|
696 | Nspec=nsam, UnitX='', VerticalAxisUnit='MomentumTransfer', VerticalAxisValues=Qaxis) |
---|
697 | group = fname + '_Sigma,'+ fname + '_Beta' |
---|
698 | GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fname+'_Fit') |
---|
699 | if Loop: |
---|
700 | GroupWorkspaces(InputWorkspaces=groupZ,OutputWorkspace=fname+'_Contour') |
---|
701 | if Save: |
---|
702 | fpath = os.path.join(workdir,fname+'_Fit.nxs') |
---|
703 | SaveNexusProcessed(InputWorkspace=fname+'_Fit', Filename=fpath) |
---|
704 | cpath = os.path.join(workdir,fname+'_Contour.nxs') |
---|
705 | SaveNexusProcessed(InputWorkspace=fname+'_Contour', Filename=cpath) |
---|
706 | if Verbose: |
---|
707 | logger.notice('Output file for Fit : ' + fpath) |
---|
708 | logger.notice('Output file for Contours : ' + cpath) |
---|
709 | if (Plot != 'None'): |
---|
710 | QuestPlot(fname,Plot) |
---|
711 | EndTime('Quest') |
---|
712 | |
---|
713 | def QuestPlot(inputWS,Plot): |
---|
714 | if (Plot == 'Sigma' or Plot == 'All'): |
---|
715 | s_graph = mp.importMatrixWorkspace(inputWS+'_Sigma').plotGraph2D() |
---|
716 | s_layer = s_graph.activeLayer().setAxisTitle(2, 'Sigma') |
---|
717 | if (Plot == 'Beta' or Plot == 'All'): |
---|
718 | b_graph = mp.importMatrixWorkspace(inputWS+'_Beta').plotGraph2D() |
---|
719 | b_layer = b_graph.activeLayer().setAxisTitle(2, 'Beta') |
---|
720 | |
---|
721 | # ResNorm programs |
---|
722 | |
---|
723 | def ResNormRun(vname,rname,erange,nbins,Verbose,Plot,Save): |
---|
724 | StartTime('ResNorm') |
---|
725 | workdir = config['defaultsave.directory'] |
---|
726 | array_len = 4096 # length of Fortran array |
---|
727 | CheckXrange(erange,'Energy') |
---|
728 | nbin,nrbin = CheckBinning(nbins) |
---|
729 | CheckAnalysers(vname,rname,Verbose) |
---|
730 | nvan,ntc = CheckHistZero(vname) |
---|
731 | theta,Q = GetThetaQ(vname) |
---|
732 | efix = getEfixed(vname) |
---|
733 | nres,ntr = CheckHistZero(rname) |
---|
734 | nout,bnorm,Xdat,Xv,Yv,Ev = CalcErange(vname,0,erange,nbin) |
---|
735 | Ndat = nout[0] |
---|
736 | Imin = nout[1] |
---|
737 | Imax = nout[2] |
---|
738 | wrks=workdir + vname[:-4] |
---|
739 | if Verbose: |
---|
740 | logger.notice(' Number of spectra = '+str(nvan)) |
---|
741 | logger.notice(' lptfile : ' + wrks +'_resnrm.lpt') |
---|
742 | lwrk=len(wrks) |
---|
743 | wrks.ljust(140,' ') # pad for fioxed Fortran length |
---|
744 | wrkr=rname |
---|
745 | wrkr.ljust(140,' ') |
---|
746 | Nb,Xb,Yb,Eb = GetXYE(rname,0,array_len) |
---|
747 | rscl = 1.0 |
---|
748 | xPar = np.array([theta[0]]) |
---|
749 | for m in range(1,nvan): |
---|
750 | xPar = np.append(xPar,theta[m]) |
---|
751 | ePar = np.zeros(nvan) |
---|
752 | fname = vname[:-4] |
---|
753 | for m in range(0,nvan): |
---|
754 | if Verbose: |
---|
755 | logger.notice('Group ' +str(m)+ ' at angle '+ str(theta[m])) |
---|
756 | ntc,Xv,Yv,Ev = GetXYE(vname,m,array_len) |
---|
757 | nsp = m+1 |
---|
758 | numb = [nvan, nsp, ntc, Ndat, nbin, Imin, Imax, Nb] |
---|
759 | reals = [efix, theta[0], rscl, bnorm] |
---|
760 | nd,xout,yout,eout,yfit,pfit=resnorm.resnorm(numb,Xv,Yv,Ev,reals, |
---|
761 | Xdat,Xb,Yb,wrks,wrkr,lwrk) |
---|
762 | if Verbose: |
---|
763 | message = ' Fit paras : '+str(pfit[0])+' '+str(pfit[1]) |
---|
764 | logger.notice(message) |
---|
765 | dataX = xout[:nd] |
---|
766 | dataX = np.append(dataX,2*xout[nd-1]-xout[nd-2]) |
---|
767 | if m == 0: |
---|
768 | yPar1 = np.array([pfit[0]]) |
---|
769 | yPar2 = np.array([pfit[1]]) |
---|
770 | CreateWorkspace(OutputWorkspace='Data', DataX=dataX, DataY=yout[:nd], DataE=eout[:nd], |
---|
771 | NSpec=1, UnitX='DeltaE') |
---|
772 | CreateWorkspace(OutputWorkspace='Fit', DataX=dataX, DataY=yfit[:nd], DataE=np.zeros(nd), |
---|
773 | NSpec=1, UnitX='DeltaE') |
---|
774 | else: |
---|
775 | yPar1 = np.append(yPar1,pfit[0]) |
---|
776 | yPar2 = np.append(yPar2,pfit[1]) |
---|
777 | CreateWorkspace(OutputWorkspace='__datmp', DataX=dataX, DataY=yout[:nd], DataE=eout[:nd], |
---|
778 | NSpec=1, UnitX='DeltaE') |
---|
779 | ConjoinWorkspaces(InputWorkspace1='Data', InputWorkspace2='__datmp', CheckOverlapping=False) |
---|
780 | CreateWorkspace(OutputWorkspace='__f1tmp', DataX=dataX, DataY=yfit[:nd], DataE=np.zeros(nd), |
---|
781 | NSpec=1, UnitX='DeltaE') |
---|
782 | ConjoinWorkspaces(InputWorkspace1='Fit', InputWorkspace2='__f1tmp', CheckOverlapping=False) |
---|
783 | CreateWorkspace(OutputWorkspace=fname+'_ResNorm_Intensity', DataX=xPar, DataY=yPar1, DataE=xPar, |
---|
784 | NSpec=1, UnitX='MomentumTransfer') |
---|
785 | CreateWorkspace(OutputWorkspace=fname+'_ResNorm_Stretch', DataX=xPar, DataY=yPar2, DataE=xPar, |
---|
786 | NSpec=1, UnitX='MomentumTransfer') |
---|
787 | group = fname + '_ResNorm_Intensity,'+ fname + '_ResNorm_Stretch' |
---|
788 | GroupWorkspaces(InputWorkspaces=group,OutputWorkspace=fname+'_ResNorm_Paras') |
---|
789 | GroupWorkspaces(InputWorkspaces='Data,Fit',OutputWorkspace=fname+'_ResNorm_Fit') |
---|
790 | if Save: |
---|
791 | par_path = os.path.join(workdir,fname+'_ResNorm_Paras.nxs') |
---|
792 | SaveNexusProcessed(InputWorkspace=fname+'_ResNorm_Paras', Filename=par_path) |
---|
793 | fit_path = os.path.join(workdir,fname+'_ResNorm_Fit.nxs') |
---|
794 | SaveNexusProcessed(InputWorkspace=fname+'_ResNorm_Fit', Filename=fit_path) |
---|
795 | if Verbose: |
---|
796 | logger.notice('Parameter file created : ' + par_path) |
---|
797 | logger.notice('Fit file created : ' + fit_path) |
---|
798 | if (Plot != 'None'): |
---|
799 | ResNormPlot(fname,Plot) |
---|
800 | EndTime('ResNorm') |
---|
801 | |
---|
802 | def ResNormPlot(inputWS,Plot): |
---|
803 | if (Plot == 'Intensity' or Plot == 'All'): |
---|
804 | iWS = inputWS + '_ResNorm_Intensity' |
---|
805 | i_plot=mp.plotSpectrum(iWS,0,False) |
---|
806 | if (Plot == 'Stretch' or Plot == 'All'): |
---|
807 | sWS = inputWS + '_ResNorm_Stretch' |
---|
808 | s_plot=mp.plotSpectrum(sWS,0,False) |
---|
809 | if (Plot == 'Fit' or Plot == 'All'): |
---|
810 | fWS = inputWS + '_ResNorm_Fit' |
---|
811 | f_plot=mp.plotSpectrum(fWS,0,False) |
---|
812 | |
---|
813 | # Jump programs |
---|
814 | |
---|
815 | def JumpRun(samWS,jump,Verbose,Plot,Save): |
---|
816 | # Chudley-Elliott HWHM=A*(1-sin*(Q*K)/(Q*K)) |
---|
817 | # for Q->0 W=A*Q^2*K^2/6 |
---|
818 | # Singwi-Sjolander HWHM=A*(1-exp(-r*Q^2)) |
---|
819 | # for Q->0 W=A*Q^2*r |
---|
820 | StartTime('Jump fit : '+jump+' ; ') |
---|
821 | workdir = config['defaultsave.directory'] |
---|
822 | if Verbose: |
---|
823 | logger.notice('Parameters in ' + samWS+'_Workspace') |
---|
824 | x = mtd[samWS].readX(0) |
---|
825 | xmax = x[len(x)-1] |
---|
826 | if jump == 'CE': |
---|
827 | aval = xmax |
---|
828 | bval = 1.5 |
---|
829 | func = 'name=UserFunction, Formula=a*(1-(sin(x*b))/(x*b)), a='+str(aval)+', b='+str(bval) |
---|
830 | if jump == 'SS': |
---|
831 | aval = xmax |
---|
832 | bval = 0.24 |
---|
833 | func = 'name=UserFunction, Formula=a*(1-exp(-x*x*b)), a='+str(aval)+', b='+str(bval) |
---|
834 | fitWS = samWS +'_'+jump +'fit' |
---|
835 | Fit(Function=func, InputWorkspace=samWS, CreateOutput=True, Output=fitWS) |
---|
836 | if Save: |
---|
837 | fit_path = os.path.join(workdir,fitWS+'.nxs') |
---|
838 | SaveNexusProcessed(InputWorkspace=fitWS, Filename=fit_path) |
---|
839 | if Verbose: |
---|
840 | logger.notice('Fit file is ' + fit_path) |
---|
841 | if Plot: |
---|
842 | JumpPlot(fitWS+'_Workspace') |
---|
843 | EndTime('Jump fit : '+jump+' ; ') |
---|
844 | |
---|
845 | def JumpPlot(inputWS): |
---|
846 | j_plot=mp.plotSpectrum(inputWS,[0],True) |
---|
847 | mp.mergePlots(j_plot,mp.plotSpectrum(inputWS,[1,2],False)) |
---|