Changeset 3848 for trunk/GSASIIphsGUI.py
- Timestamp:
- Mar 9, 2019 2:58:21 PM (4 years ago)
- File:
-
- 1 edited
-
trunk/GSASIIphsGUI.py (modified) (15 diffs)
Legend:
- Unmodified
- Added
- Removed
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trunk/GSASIIphsGUI.py
r3827 r3848 208 208 def OnAtomType(event): 209 209 Obj = event.GetEventObject() 210 id = Ind[Obj.GetId()]211 self.atomTypes[ id][1] = Obj.GetValue()210 Id = Ind[Obj.GetId()] 211 self.atomTypes[Id][1] = Obj.GetValue() 212 212 213 213 self.panel.Destroy() … … 220 220 topSizer.Add(wx.StaticText(self.panel,label=' Sphere centered at atoms: '),0,WACV) 221 221 cx,ct,cs = self.Drawing['atomPtrs'][:3] 222 for id in self.indx:223 atom = self.Drawing['Atoms'][ id]222 for Id in self.indx: 223 atom = self.Drawing['Atoms'][Id] 224 224 self.centers.append(atom[cx:cx+3]) 225 225 atoms.append('%s(%s)'%(atom[ct-1],atom[cs-1])) … … 2240 2240 try: 2241 2241 vals = Obj.GetValue().split() 2242 id = int(name.split('hkl')[1])2242 Id = int(name.split('hkl')[1]) 2243 2243 HKL = [int(val) for val in vals] 2244 Flip['testHKL'][ id] = HKL2244 Flip['testHKL'][Id] = HKL 2245 2245 except ValueError: 2246 HKL = Flip['testHKL'][ id]2246 HKL = Flip['testHKL'][Id] 2247 2247 Obj.SetValue('%3d %3d %3d'%(HKL[0],HKL[1],HKL[2])) 2248 2248 … … 4205 4205 4206 4206 def OnRefWidth(event): 4207 id = Indx[event.GetEventObject()]4208 Layers['Width'][1][ id] = not Layers['Width'][1][id]4207 Id = Indx[event.GetEventObject()] 4208 Layers['Width'][1][Id] = not Layers['Width'][1][Id] 4209 4209 4210 4210 Labels = ['a','b'] … … 6056 6056 atom = atomDData[i] 6057 6057 xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op 6058 id = G2mth.FindAtomIndexByIDs(atomData,cid,[atom[cid],],False)[0]6059 Oxyz.append([ id,]+atomData[id][cx+1:cx+4])6058 Id = G2mth.FindAtomIndexByIDs(atomData,cid,[atom[cid],],False)[0] 6059 Oxyz.append([Id,]+atomData[Id][cx+1:cx+4]) 6060 6060 DATData['Datoms'] = xyz 6061 6061 DATData['Oatoms'] = Oxyz … … 6907 6907 if dlg.ShowModal() == wx.ID_OK: 6908 6908 sel = dlg.GetSelections() 6909 for id,item in enumerate(G2frame.dataWindow.HistsInPhase):6910 if id in sel:6909 for Id,item in enumerate(G2frame.dataWindow.HistsInPhase): 6910 if Id in sel: 6911 6911 data['Histograms'][item]['Use'] = True 6912 6912 else: … … 7191 7191 if val != 'None': 7192 7192 cia = data['General']['AtomPtrs'][3] 7193 for i, id in enumerate(RBObj['Ids']):7194 data['Atoms'][AtLookUp[ id]][cia] = Ttype7193 for i,Id in enumerate(RBObj['Ids']): 7194 data['Atoms'][AtLookUp[Id]][cia] = Ttype 7195 7195 G2plt.PlotStructure(G2frame,data) 7196 7196 … … 7201 7201 Uout = G2mth.UpdateRBUIJ(Bmat,Cart,RBObj) 7202 7202 cia = data['General']['AtomPtrs'][3] 7203 for i, id in enumerate(RBObj['Ids']):7203 for i,Id in enumerate(RBObj['Ids']): 7204 7204 if Uout[i][0] == 'I': 7205 data['Atoms'][AtLookUp[ id]][cia+1] = Uout[i][1]7205 data['Atoms'][AtLookUp[Id]][cia+1] = Uout[i][1] 7206 7206 else: 7207 data['Atoms'][AtLookUp[ id]][cia+2:cia+8] = Uout[i][2:8]7207 data['Atoms'][AtLookUp[Id]][cia+2:cia+8] = Uout[i][2:8] 7208 7208 G2plt.PlotStructure(G2frame,data) 7209 7209 … … 7244 7244 def OnOrigX(invalid,value,tc): 7245 7245 newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0] 7246 for i, id in enumerate(RBObj['Ids']):7247 data['Atoms'][AtLookUp[ id]][cx:cx+3] = newXYZ[i]7246 for i,Id in enumerate(RBObj['Ids']): 7247 data['Atoms'][AtLookUp[Id]][cx:cx+3] = newXYZ[i] 7248 7248 data['Drawing']['Atoms'] = [] 7249 7249 UpdateDrawAtoms(atomStyle) … … 7269 7269 RBObj['Orient'][0] = Q 7270 7270 newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,rbType)[0] 7271 for i, id in enumerate(RBObj['Ids']):7272 data['Atoms'][AtLookUp[ id]][cx:cx+3] = newXYZ[i]7271 for i,Id in enumerate(RBObj['Ids']): 7272 data['Atoms'][AtLookUp[Id]][cx:cx+3] = newXYZ[i] 7273 7273 data['Drawing']['Atoms'] = [] 7274 7274 UpdateDrawAtoms(atomStyle) … … 7315 7315 def OnTorsion(invalid,value,tc): 7316 7316 newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0] 7317 for i, id in enumerate(RBObj['Ids']):7318 data['Atoms'][AtLookUp[ id]][cx:cx+3] = newXYZ[i]7317 for i,Id in enumerate(RBObj['Ids']): 7318 data['Atoms'][AtLookUp[Id]][cx:cx+3] = newXYZ[i] 7319 7319 data['Drawing']['Atoms'] = [] 7320 7320 UpdateDrawAtoms(atomStyle) … … 7554 7554 dist = G2mth.GetXYZDist(xyz,oldXYZ,Amat) 7555 7555 dmax = max(dmax,np.min(dist)) 7556 id = np.argmin(dist)7557 Id = atomData[ id][-1]7556 pid = np.argmin(dist) 7557 Id = atomData[pid][-1] 7558 7558 if Id in Ids: #duplicate - 2 atoms on same site; invalidate & look again 7559 dist[ id] = 100.7559 dist[pid] = 100. 7560 7560 id = np.argmin(dist) 7561 Id = atomData[ id][-1]7561 Id = atomData[pid][-1] 7562 7562 Ids.append(Id) 7563 atomData[ id][cx:cx+3] = xyz7563 atomData[pid][cx:cx+3] = xyz 7564 7564 if dmax > 1.0: 7565 7565 print ('**** WARNING - some atoms not found or misidentified ****') … … 7913 7913 for RBObj in RBObjs: 7914 7914 newXYZ = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Residue')[0] 7915 for i, id in enumerate(RBObj['Ids']):7916 data['Atoms'][AtLookUp[ id]][cx:cx+3] = newXYZ[i]7915 for i,Id in enumerate(RBObj['Ids']): 7916 data['Atoms'][AtLookUp[Id]][cx:cx+3] = newXYZ[i] 7917 7917 finally: 7918 7918 wx.EndBusyCursor() … … 7944 7944 rbObj['ThermalMotion'][0] = parm 7945 7945 if parm != 'None': 7946 for i, id in enumerate(rbObj['Ids']):7947 data['Atoms'][AtLookUp[ id]][cia] = Ttype7946 for i,Id in enumerate(rbObj['Ids']): 7947 data['Atoms'][AtLookUp[Id]][cia] = Ttype 7948 7948 dlg.Destroy() 7949 7949 wx.CallAfter(FillRigidBodyGrid,True) … … 9458 9458 else: 9459 9459 G2frame.dataWindow.AtomEdit.Enable(G2G.wxID_UPDATEHATOM,False) 9460 for id in G2frame.dataWindow.ReImportMenuId: #loop over submenu items9461 G2frame.Bind(wx.EVT_MENU, OnReImport, id= id)9460 for Id in G2frame.dataWindow.ReImportMenuId: #loop over submenu items 9461 G2frame.Bind(wx.EVT_MENU, OnReImport, id=Id) 9462 9462 # Wave Data 9463 9463 if data['General']['Modulated']:
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