Changeset 3511

Timestamp:

Jul 27, 2018 6:25:19 AM (5 years ago)

Author:

vondreele

Message:

more fixes to cell transform stuff
remove commented out code from G2RESTRgui

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (1 diff)
• GSASIIrestrGUI.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -456 +456 @@
         mainSizer.Add(MatSizer)
         if self.ifMag:
-            Mtrans = wx.CheckBox(self.panel,label=' M from Bilbao routine MAXMAGN? Use matrix transform')
+            Mtrans = wx.CheckBox(self.panel,label=' Use matrix transform?')
             Mtrans.SetValue(self.Mtrans)
             Mtrans.Bind(wx.EVT_CHECKBOX,OnMtrans)

trunk/GSASIIpwdGUI.py

@@ -3344 +3344 @@
                 controls[5] = sgData['SGLatt']+sgData['SGLaue']
                 controls[13] = sgData['SpGrp']
-                ssopt['SGData'] = G2spc.SpcGroup(controls[13])[1]
+                ssopt['SGData'] = sgData
                 controls[6:13] = newPhase['General']['Cell'][1:8]
+                if ifMag:
+                    ssopt['SGData']['SGSpin'] = [1,]*len(ssopt['SGData']['SGSpin'])
+                    GenSym,GenFlg,BNSsym = G2spc.GetGenSym(ssopt['SGData'])
+                    ssopt['SGData']['GenSym'] = GenSym
+                    ssopt['SGData']['GenFlg'] = GenFlg
+                    OprNames,SpnFlp = G2spc.GenMagOps(ssopt['SGData'])
+                    ssopt['SGData']['SpnFlp'] = SpnFlp
+                    ssopt['SGData']['MagSpGrp'] = G2spc.MagSGSym(ssopt['SGData'])
+                else:
+                    del SGData['MagSpGrp']
             else:
                 return

trunk/GSASIIrestrGUI.py

@@ -253 +253 @@
                 restrData['Bond']['wtFactor'] = float(items[1])
             elif 'S' in items[0]:
-                
-                
-#                Res = items[1]
-#                Value = float(items[2])
-#                Esd = float(items[3])
-#                Atms = items[4:6]
-#                pAtms = ['','']
-#                for i,atm in enumerate(Atms):
-#                    if '+' in atm:
-#                        pAtms[i] = atm.strip('+')
-#                ids = [0,0]
-#                chains = list(Chains.keys())
-#                chains.sort()
-#                for chain in chains:
-#                    residues = list(Chains[chain].keys())
-#                    residues.sort()
-#                    for residue in residues:
-#                        for ires in [0,1]:
-#                            if Res != '*':  #works with disordered res
-#                                for res,name,Id in Chains[chain][residue][ires]:
-#                                    if Res == res:
-#                                        try:
-#                                            ipos = Atms.index(name[:3].strip())
-#                                            ids[ipos] = Id
-#                                        except ValueError:
-#                                            continue
-#                            else:
-#                                try:
-#                                    for res,name,Id in Chains[chain][residue][ires]:
-#                                        try:
-#                                            ipos = Atms.index(name[:3].strip())
-#                                            ids[ipos] = Id
-#                                        except ValueError:
-#                                            continue
-#                                    for res,name,Id in Chains[chain][residue+1][ires]:
-#                                        try:
-#                                            ipos = pAtms.index(name[:3].strip())
-#                                            ids[ipos] = Id
-#                                        except ValueError:
-#                                            continue
-#                                except KeyError:
-#                                    continue
-#                            if all(ids):
-#                                bond = [list(ids),['1','1'],Value,Esd]
-#                                if bond not in bondRestData['Bonds']:
-#                                    bondRestData['Bonds'].append(bond)
-#                                ids = [0,0]
-                                
-                                
                 oIds = []
                 oCoords = []
@@ -332 +283 @@
                             if newBond not in bondRestData['Bonds']:
                                 bondRestData['Bonds'].append(newBond)              
-
-            
             macStr = macro.readline()
         macro.close()