Changeset 3511
- Timestamp:
- Jul 27, 2018 6:25:19 AM (5 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIphsGUI.py
r3509 r3511 456 456 mainSizer.Add(MatSizer) 457 457 if self.ifMag: 458 Mtrans = wx.CheckBox(self.panel,label=' M from Bilbao routine MAXMAGN? Use matrix transform')458 Mtrans = wx.CheckBox(self.panel,label=' Use matrix transform?') 459 459 Mtrans.SetValue(self.Mtrans) 460 460 Mtrans.Bind(wx.EVT_CHECKBOX,OnMtrans) -
trunk/GSASIIpwdGUI.py
r3505 r3511 3344 3344 controls[5] = sgData['SGLatt']+sgData['SGLaue'] 3345 3345 controls[13] = sgData['SpGrp'] 3346 ssopt['SGData'] = G2spc.SpcGroup(controls[13])[1]3346 ssopt['SGData'] = sgData 3347 3347 controls[6:13] = newPhase['General']['Cell'][1:8] 3348 if ifMag: 3349 ssopt['SGData']['SGSpin'] = [1,]*len(ssopt['SGData']['SGSpin']) 3350 GenSym,GenFlg,BNSsym = G2spc.GetGenSym(ssopt['SGData']) 3351 ssopt['SGData']['GenSym'] = GenSym 3352 ssopt['SGData']['GenFlg'] = GenFlg 3353 OprNames,SpnFlp = G2spc.GenMagOps(ssopt['SGData']) 3354 ssopt['SGData']['SpnFlp'] = SpnFlp 3355 ssopt['SGData']['MagSpGrp'] = G2spc.MagSGSym(ssopt['SGData']) 3356 else: 3357 del SGData['MagSpGrp'] 3348 3358 else: 3349 3359 return -
trunk/GSASIIrestrGUI.py
r3427 r3511 253 253 restrData['Bond']['wtFactor'] = float(items[1]) 254 254 elif 'S' in items[0]: 255 256 257 # Res = items[1]258 # Value = float(items[2])259 # Esd = float(items[3])260 # Atms = items[4:6]261 # pAtms = ['','']262 # for i,atm in enumerate(Atms):263 # if '+' in atm:264 # pAtms[i] = atm.strip('+')265 # ids = [0,0]266 # chains = list(Chains.keys())267 # chains.sort()268 # for chain in chains:269 # residues = list(Chains[chain].keys())270 # residues.sort()271 # for residue in residues:272 # for ires in [0,1]:273 # if Res != '*': #works with disordered res274 # for res,name,Id in Chains[chain][residue][ires]:275 # if Res == res:276 # try:277 # ipos = Atms.index(name[:3].strip())278 # ids[ipos] = Id279 # except ValueError:280 # continue281 # else:282 # try:283 # for res,name,Id in Chains[chain][residue][ires]:284 # try:285 # ipos = Atms.index(name[:3].strip())286 # ids[ipos] = Id287 # except ValueError:288 # continue289 # for res,name,Id in Chains[chain][residue+1][ires]:290 # try:291 # ipos = pAtms.index(name[:3].strip())292 # ids[ipos] = Id293 # except ValueError:294 # continue295 # except KeyError:296 # continue297 # if all(ids):298 # bond = [list(ids),['1','1'],Value,Esd]299 # if bond not in bondRestData['Bonds']:300 # bondRestData['Bonds'].append(bond)301 # ids = [0,0]302 303 304 255 oIds = [] 305 256 oCoords = [] … … 332 283 if newBond not in bondRestData['Bonds']: 333 284 bondRestData['Bonds'].append(newBond) 334 335 336 285 macStr = macro.readline() 337 286 macro.close()
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