Changeset 2354 for trunk/exports/G2export_CIF.py
 Timestamp:
 Jun 29, 2016 6:17:47 PM (6 years ago)
 File:

 1 edited
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trunk/exports/G2export_CIF.py
r2143 r2354 331 331 elif 'T' in inst['Type'][0]: #to be tested after TOF Rietveld done 332 332 s = 'Von DreeleJorgensonWindsor function parameters\n'+ \ 333 ' alpha, beta0, beta1, betaq, sig0, sig1, sig q, X, Y:\n '334 for item in ['alpha','bet 0','bet1','betq','sig0','sig1','sigq','X','Y']:333 ' alpha, beta0, beta1, betaq, sig0, sig1, sig2, sigq, X, Y:\n ' 334 for item in ['alpha','beta0','beta1','betaq','sig0','sig1','sig2','sigq','X','Y']: 335 335 name = hfx+item 336 336 sig = self.sigDict.get(name,0.009) … … 929 929 PutInCol(G2mth.ValEsd(ratio,sratio),15)+ 930 930 PutInCol('2',5)) 931 el se:931 elif 'Lam' in inst: 932 932 lam1 = self.parmDict.get('Lam',inst['Lam'][1]) 933 933 slam1 = self.sigDict.get('Lam',0.00009) … … 1000 1000 elif histblk['Instrument Parameters'][0]['Type'][1][1] == 'N': 1001 1001 WriteCIFitem('_diffrn_radiation_probe','neutron') 1002 # TOF (note that this may not be defined) 1003 #if histblk['Instrument Parameters'][0]['Type'][1][2] == 'T': 1004 # WriteCIFitem('_pd_meas_2theta_fixed',text) 1005 1002 if 'T' in inst['Type'][0]: 1003 txt = G2mth.ValEsd(inst['2theta'][0],0.009) 1004 WriteCIFitem('_pd_meas_2theta_fixed',txt) 1006 1005 1007 1006 # TODO: this will need help from Bob … … 1120 1119 fixedstep = True 1121 1120 1122 if fixedstep: # and not TOF 1121 zero = None 1122 if fixedstep and 'T' not in inst['Type'][0]: # and not TOF 1123 1123 WriteCIFitem('_pd_meas_2theta_range_min', G2mth.ValEsd(histblk['Data'][0][0],0.00009)) 1124 1124 WriteCIFitem('_pd_meas_2theta_range_max', G2mth.ValEsd(histblk['Data'][0][1],0.00009)) 1125 1125 WriteCIFitem('_pd_meas_2theta_range_inc', G2mth.ValEsd(steps.sum()/len(steps),0.00009)) 1126 1126 # zero correct, if defined 1127 zero = None1128 1127 zerolst = histblk['Instrument Parameters'][0].get('Zero') 1129 1128 if zerolst: zero = zerolst[1] … … 1143 1142 if zero: 1144 1143 WriteCIFitem(' _pd_proc_2theta_corrected') 1144 elif 'T' in inst['Type'][0]: # and not TOF 1145 WriteCIFitem(' _pd_meas_time_of_flight') 1145 1146 else: 1146 1147 WriteCIFitem(' _pd_meas_2theta_scan') … … 1176 1177 if fixedstep: 1177 1178 s = "" 1179 elif zero: 1180 s = PutInCol(G2mth.ValEsd(xzero,0.00009),10) 1178 1181 else: 1179 s = PutInCol(G2mth.ValEsd(x zero,0.00009),10)1182 s = PutInCol(G2mth.ValEsd(x,0.00009),10) 1180 1183 s += PutInCol(Yfmt(ndec,yobs),12) 1181 1184 s += PutInCol(Yfmt(ndec,ycalc),12)
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