- Timestamp:
- Mar 25, 2015 3:42:15 PM (9 years ago)
- Location:
- trunk
- Files:
-
- 11 edited
-
GSASIIIO.py (modified) (1 diff)
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GSASIIimgGUI.py (modified) (1 diff)
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GSASIIphsGUI.py (modified) (2 diffs)
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GSASIIstrIO.py (modified) (6 diffs)
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GSASIIstrMath.py (modified) (1 diff)
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exports/G2export_csv.py (modified) (2 diffs)
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exports/G2export_examples.py (modified) (1 diff)
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imports/G2phase.py (modified) (1 diff)
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imports/G2phase_CIF.py (modified) (3 diffs)
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imports/G2sfact.py (modified) (1 diff)
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imports/G2sfact_CIF.py (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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trunk/GSASIIIO.py
r1698 r1762 1573 1573 def ShowBusy(self): 1574 1574 wx.BeginBusyCursor() 1575 wx.Yield() # make it happen now!1575 # wx.Yield() # make it happen now! 1576 1576 1577 1577 def DoneBusy(self): -
trunk/GSASIIimgGUI.py
r1667 r1762 507 507 Names.append('dep') 508 508 Parms = {'dist':['Distance','%.3f',data['distance']],'det-X':['Beam center X','%.3f',data['center'][0]], 509 'det-Y':['Beam center X','%.3f',data['center'][1]],'tilt':['Tilt angle','%.3f',data['tilt']],509 'det-Y':['Beam center Y','%.3f',data['center'][1]],'tilt':['Tilt angle','%.3f',data['tilt']], 510 510 'phi':['Tilt rotation','%.2f',data['rotation']],'dep':['Penetration','%.2f',data['DetDepth']], 511 511 'wave':['Wavelength','%.6f',data['wavelength']]} -
trunk/GSASIIphsGUI.py
r1731 r1762 373 373 [True,True,True,False],[0,1,2,0])], 374 374 [['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "], 375 ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2, 5,0])],375 ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,3,0])], 376 376 [['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "], 377 377 ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], 378 378 [['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "], 379 ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2, 3,0])],379 ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,5,0])], 380 380 [['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "], 381 381 ["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"], … … 443 443 Obj.SetValue("%.3f"%(cell[5])) 444 444 elif laue in ['2/m'+'c']: 445 cell[ 5] = cell[6] = 90.445 cell[4] = cell[5] = 90. 446 446 if ObjId != 3: 447 447 cell[ObjId+1] = value -
trunk/GSASIIstrIO.py
r1682 r1762 620 620 elif SGData['SGLaue'] in ['2/m',]: 621 621 if SGData['SGUniq'] == 'a': 622 return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A 3']622 return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A5'] 623 623 elif SGData['SGUniq'] == 'b': 624 624 return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A4'] 625 625 else: 626 return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A 5']626 return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3'] 627 627 elif SGData['SGLaue'] in ['mmm',]: 628 628 return [pfx+'A0',pfx+'A1',pfx+'A2'] … … 1259 1259 if SGData['SGUniq'] == 'a': 1260 1260 A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'], 1261 parmDict[pfx+'A3'],0,0]1261 0,0,parmDict[pfx+'A5']] 1262 1262 elif SGData['SGUniq'] == 'b': 1263 1263 A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'], … … 1265 1265 else: 1266 1266 A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'], 1267 0,0,parmDict[pfx+'A5']]1267 parmDict[pfx+'A3'],0,0] 1268 1268 elif SGData['SGLaue'] in ['mmm',]: 1269 1269 A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'],0,0,0] … … 1286 1286 if SGData['SGUniq'] == 'a': 1287 1287 sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'], 1288 sigDict[pfx+'A3'],0,0]1288 0,0,sigDict[pfx+'A5']] 1289 1289 elif SGData['SGUniq'] == 'b': 1290 1290 sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'], … … 1292 1292 else: 1293 1293 sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'], 1294 0,0,sigDict[pfx+'A5']]1294 sigDict[pfx+'A3'],0,0] 1295 1295 elif SGData['SGLaue'] in ['mmm',]: 1296 1296 sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'],0,0,0] … … 1451 1451 var = np.diag(sigMat) 1452 1452 CS = np.where(var>0.,np.sqrt(var),0.) 1453 return [CS[0],CS[1],CS[2],CS[5],CS[4],CS[3],sigVol] #exchange sig(alp) & sig(gam) to get in right order1453 return [CS[0],CS[1],CS[2],CS[5],CS[4],CS[3],sigVol] 1454 1454 1455 1455 def SetPhaseData(parmDict,sigDict,Phases,RBIds,covData,RestraintDict=None,pFile=None): -
trunk/GSASIIstrMath.py
r1761 r1762 2022 2022 elif SGData['SGLaue'] in ['2/m',]: 2023 2023 if SGData['SGUniq'] == 'a': 2024 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]],[pfx+'A 3',dpdA[3]]]2024 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]],[pfx+'A5',dpdA[5]]] 2025 2025 elif SGData['SGUniq'] == 'b': 2026 2026 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]],[pfx+'A4',dpdA[4]]] 2027 2027 else: 2028 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]],[pfx+'A 5',dpdA[5]]]2028 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]],[pfx+'A3',dpdA[3]]] 2029 2029 elif SGData['SGLaue'] in ['mmm',]: 2030 2030 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]]] -
trunk/exports/G2export_csv.py
r1761 r1762 246 246 for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])): 247 247 phasDict = histblk['Reflection Lists'][phasenam] 248 if phasDict['Super']: 249 WriteList(self,("h","k","l","m","2-theta","F_obs","F_calc","phase","mult","phase #")) 248 tname = {'T':'TOF','C':'2-theta'}[phasDict['Type'][2]] 249 if phasDict.get('Super',False): 250 WriteList(self,("h","k","l","m",tname,"F_obs","F_calc","phase","mult","phase #")) 250 251 fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}" 251 252 refList = phasDict['RefList'] 252 253 for refItem in refList: 253 h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:1 2]254 h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:13] 254 255 self.Write(fmt.format(h,k,l,m,pos,Fobs,Fcalc,phase,mult,i)) 255 256 else: 256 WriteList(self,("h","k","l", "2-theta","F_obs","F_calc","phase","mult","phase #"))257 WriteList(self,("h","k","l",tname,"F_obs","F_calc","phase","mult","phase #")) 257 258 fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}" 258 259 refList = phasDict['RefList'] 259 260 for refItem in refList: 260 h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:1 1]261 h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:12] 261 262 self.Write(fmt.format(h,k,l,pos,Fobs,Fcalc,phase,mult,i)) 262 263 self.CloseFile() … … 289 290 hist = self.histnam[0] # there should only be one histogram, in any case take the 1st 290 291 histblk = self.Histograms[hist] 291 WriteList(self,("h","k","l","d-space","F_obs","sig(Fobs)","F_calc","phase","mult")) 292 fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.2f},{:.4f},{:.2f},{:.2f},{:.0f}" 293 for ( 294 h,k,l,mult,dsp,Fobs,sigFobs,Fcalc,FobsT,FcalcT,phase,Icorr 295 ) in histblk['Data']['RefList']: 296 self.Write(fmt.format(h,k,l,dsp,Fobs,sigFobs,Fcalc,phase,mult)) 292 for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])): 293 phasDict = histblk['Reflection Lists'][phasenam] 294 tname = {'T':'TOF','C':'2-theta'}[phasDict['Type'][2]] 295 if phasDict.get('Super',False): 296 WriteList(self,("h","k","l","m",tname,"F_obs","F_calc","phase","mult","phase #")) 297 fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}" 298 refList = phasDict['RefList'] 299 for refItem in refList: 300 h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:13] 301 self.Write(fmt.format(h,k,l,m,pos,Fobs,Fcalc,phase,mult,i)) 302 else: 303 WriteList(self,("h","k","l",tname,"F_obs","F_calc","phase","mult","phase #")) 304 fmt = "{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}" 305 refList = phasDict['RefList'] 306 for refItem in refList: 307 h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:12] 308 self.Write(fmt.format(h,k,l,pos,Fobs,Fcalc,phase,mult,i)) 297 309 self.CloseFile() 298 310 print(str(hist)+' written to file '+str(self.fullname)) -
trunk/exports/G2export_examples.py
r1261 r1762 188 188 hist = self.histnam[0] # there should only be one histogram, in any case take the 1st 189 189 histblk = self.Histograms[hist] 190 hklfmt = "{:.0f},{:.0f},{:.0f}"191 hfmt = "{:>8s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s}"192 fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f}"193 190 for phasenam in histblk['Reflection Lists']: 191 phasDict = histblk['Reflection Lists'][phasenam] 192 tname = {'T':'TOF','C':'2-theta'}[phasDict['Type'][2]] 194 193 self.Write('\nPhase '+str(phasenam)) 195 194 self.Write(80*'=') 196 self.Write(hfmt.format("h,k,l","2-theta","F_obs","F_calc","phase","mult")) 197 self.Write(80*'=') 198 for ( 199 h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr 200 ) in histblk['Reflection Lists'][phasenam]['RefList']: 201 self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult)) 195 if phasDict.get('Super',False): 196 hklfmt = "{:.0f},{:.0f},{:.0f},{:.0f}" 197 hfmt = "{:>8s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s}" 198 fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f}" 199 self.Write(hfmt.format("h,k,l,m",tname,"F_obs","F_calc","phase","mult")) 200 self.Write(80*'=') 201 refList = phasDict['RefList'] 202 for refItem in refList: 203 h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase = refItem[:12] 204 self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult)) 205 else: 206 hklfmt = "{:.0f},{:.0f},{:.0f}" 207 hfmt = "{:>8s} {:>8s} {:>12s} {:>12s} {:>7s} {:>6s}" 208 fmt = "{:>8s} {:8.3f} {:12.3f} {:12.3f} {:7.2f} {:6.0f}" 209 self.Write(hfmt.format("h,k,l",tname,"F_obs","F_calc","phase","mult")) 210 self.Write(80*'=') 211 refList = phasDict['RefList'] 212 for refItem in refList: 213 h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase = refItem[:11] 214 self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult)) 202 215 self.CloseFile() 203 216 print(str(hist)+'reflections written to file '+str(self.fullpath)) -
trunk/imports/G2phase.py
r1625 r1762 386 386 Atoms = [] 387 387 Atypes = [] 388 SuperVec = [[ [0,0,.1],False,4],[[0,0,.1],False,4],[[0,0,.1],False,4]]388 SuperVec = [[0,0,.1],False,4] 389 389 S = file.readline() 390 390 line = 1 -
trunk/imports/G2phase_CIF.py
r1168 r1762 56 56 '_cell_length_a','_cell_length_b','_cell_length_c', 57 57 '_cell_angle_alpha','_cell_angle_beta','_cell_angle_gamma',) 58 cellwaveitems = ( 59 '_cell_wave_vector_seq_id', 60 '_cell_wave_vector_x','_cell_wave_vector_y','_cell_wave_vector_z') 58 61 reqitems = ( 59 62 '_atom_site_fract_x', … … 129 132 blk = cf[str_blklist[selblk]] 130 133 E = True 134 Super = False 131 135 SpGrp = blk.get("_symmetry_space_group_name_H-M",'') 132 136 if not SpGrp: 133 137 SpGrp = blk.get("_space_group_name_H-M_alt",'') 138 if not SpGrp: 139 sspgrp = blk.get("_space_group_ssg_name",'').split('(') 140 SpGrp = sspgrp[0] 141 SuperSg = '('+sspgrp[1].replace('\\','') 142 Super = True 143 SuperVec = [[0,0,.1],False,4] 134 144 # try normalizing the space group, to see if we can pick the space group out of a table 135 145 SpGrpNorm = G2spc.StandardizeSpcName(SpGrp) … … 237 247 name = blknm 238 248 self.Phase['General']['Name'] = name.strip()[:20] 249 self.Phase['General']['Super'] = Super 250 if Super: 251 self.Phase['General']['Type'] = 'modulated' 252 self.Phase['General']['SuperVec'] = SuperVec 253 self.Phase['General']['SuperSg'] = SuperSg 254 self.Phase['General']['SSGData'] = G2spc.SSpcGroup(SGData,SuperSg)[1] 239 255 if not self.isodistort_warnings: 240 256 if blk.get('_iso_displacivemode_label') or blk.get('_iso_occupancymode_label'): -
trunk/imports/G2sfact.py
r1655 r1762 72 72 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,... 73 73 self.RefDict['RefList'].append([h,k,l,0,0,Fo**2,2.*Fo*sigFo,0,Fo**2,0,0,0]) 74 #self.RefDict['FF'].append({}) # now done in OnImportSfact75 74 self.errors = 'Error after reading reflections (unexpected!)' 76 75 self.RefDict['RefList'] = np.array(self.RefDict['RefList']) -
trunk/imports/G2sfact_CIF.py
r1601 r1762 317 317 continue # skip over incompletely parsed reflections 318 318 self.RefDict['RefList'].append(ref) 319 self.RefDict['FF'].append({})319 # self.RefDict['FF'].append({}) 320 320 self.RefDict['RefList'] = np.array(self.RefDict['RefList']) 321 321 self.errors = 'Error during reading of dataset parameters'
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