Changeset 3435 for trunk/GSASIIphsGUI.py

Timestamp:

Jun 14, 2018 3:31:10 PM (5 years ago)

Author:

vondreele

Message:

make new routine GetSpGrpfromUser? & use it inGeneral & Transform fo space group input
modify getHKLpeak to check for magnetic space group extinctions - passes hkl that is allowed by either.
modify G2pwdGUI to retain SGData in Unit Cell data (in ssopts dict)

File:

• trunk/GSASIIphsGUI.py (modified) (4 diffs)

trunk/GSASIIphsGUI.py

@@ -326 +326 @@
         def OnSpaceGroup(event):
             event.Skip()
-            Flds = SGTxt.GetValue().split()
-            Flds[0] = Flds[0].upper()
-            #get rid of extra spaces between fields first
-            for fld in Flds: fld = fld.strip()
-            SpcGp = ' '.join(Flds)
+            SpcGp = GetSpGrpfromUser(self.panel,self.newSpGrp)
             if SpcGp == self.newSpGrp: #didn't change it!
                 return
@@ -432 +428 @@
         sgSizer = wx.BoxSizer(wx.HORIZONTAL)
         sgSizer.Add(wx.StaticText(self.panel,label='  Space group: '),0,WACV)
-        SGTxt = wx.TextCtrl(self.panel,value=self.newSpGrp,style=wx.TE_PROCESS_ENTER)
-        SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup)
-        SGTxt.Bind(wx.EVT_KILL_FOCUS,OnSpaceGroup)
+        SGTxt = wx.Button(self.panel,wx.ID_ANY,self.newSpGrp,size=(100,-1))
+        SGTxt.Bind(wx.EVT_BUTTON,OnSpaceGroup)
         sgSizer.Add(SGTxt,0,WACV)
         mainSizer.Add(sgSizer,0,WACV)
@@ -943 +938 @@
 ################################################################################
 ################################################################################
+def GetSpGrpfromUser(parent,SpGrp):
+    helptext = '''\t\t\tGSAS-II space group information
+                
+Space groups are entered here as given in Volume I or Volume A of the
+International Tables using the short Hermann-Mauguin symbol,except that spaces
+are placed between axial fields (e.g. "P 4/m m m", "F D 3 M" or "p -3 1 m").
+NB: the cubic "bar" in "F d -3 m" is unnecessary, and upper/lower case is not required.
+
+Where a centrosymmetric tetragonal or cubic space group has alternate origin settings,
+Origin choice 2 (with the center of symmetry at the origin, which gives an -x,-y,-z 
+symmetry operator) is always used. Refer to the relevant pages in IT I or A to find
+the offset in atom positions between the two choices.
+
+For rhombohedral space groups, (R xxx) the hexagonal setting is assumed. Append a
+final R to the name (R xxx R) to indicate that a rhombohedral cell should be
+used (not recommended when alpha >> 120 or << 60, due to correlation.)
+
+For standard settings of space groups, space group numbers (1-230) can alternately
+be entered.
+
+GSAS-II will accept non-standard settings of space groups. For example, space
+group "P -1" can be set to include face centering, using symbol "F -1" and "P 1 1 21/a"
+as a nonstandard version of "P 21/c".
+
+Review the symmetry operators generated by GSAS-II to confirm that you have
+entered the right symbol for your structure.
+'''
+    dlg = G2G.SingleStringDialog(parent,'Get Space Group',
+        '  Input the space group with spaces between axial fields  \n  (e.g. p 21/c, P 63/m m c, P 4/m m m) or enter a space\n  group number between 1 and 230.',
+        value=SpGrp,help=helptext)
+    if not dlg.Show():
+        dlg.Destroy()
+        return
+    else:
+        try:
+            # has a space group number been input?
+            spcnum = int(dlg.GetValue())
+            if 1 <= spcnum <= 230:
+                SpcGp = G2spc.spgbyNum[spcnum]
+            else:
+                msg = 'Space Group Error'
+                wx.MessageBox('Invalid space group number',caption=msg,style=wx.ICON_EXCLAMATION)
+                return
+        except:
+            #get rid of extra spaces between fields first
+            Flds = dlg.GetValue().split()
+            for fld in Flds: fld = fld.strip()
+            SpcGp = ' '.join(Flds)
+        finally:
+            dlg.Destroy()
+    return SpcGp
     
     
@@ -1335 +1381 @@
                     G2G.SGMessageBox(General,msg,text,table).Show()
                     return
-                helptext = '''\t\t\tGSAS-II space group information
-                
-Space groups are entered here as given in Volume I or Volume A of the
-International Tables using the short Hermann-Mauguin symbol,except that spaces
-are placed between axial fields (e.g. "P 4/m m m", "F D 3 M" or "p -3 1 m").
-NB: the cubic "bar" in "F d -3 m" is unnecessary, and upper/lower case is not required.
-
-Where a centrosymmetric tetragonal or cubic space group has alternate origin settings,
-Origin choice 2 (with the center of symmetry at the origin, which gives an -x,-y,-z 
-symmetry operator) is always used. Refer to the relevant pages in IT I or A to find
-the offset in atom positions between the two choices.
-
-For rhombohedral space groups, (R xxx) the hexagonal setting is assumed. Append a
-final R to the name (R xxx R) to indicate that a rhombohedral cell should be
-used (not recommended when alpha >> 120 or << 60, due to correlation.)
-
-For standard settings of space groups, space group numbers (1-230) can alternately
-be entered.
-
-GSAS-II will accept non-standard settings of space groups. For example, space
-group "P -1" can be set to include face centering, using symbol "F -1" and "P 1 1 21/a"
-as a nonstandard version of "P 21/c".
-
-Review the symmetry operators generated by GSAS-II to confirm that you have
-entered the right symbol for your structure.
-'''
-                dlg = G2G.SingleStringDialog(General,'Get Space Group',
-                    '  Input the space group with spaces between axial fields  \n  (e.g. p 21/c, P 63/m m c, P 4/m m m) or enter a space\n  group number between 1 and 230.',
-                    value=SpGrp,help=helptext)
-                if not dlg.Show():
-                    dlg.Destroy()
-                    return
-                else:
-                    try:
-                        # has a space group number been input?
-                        spcnum = int(dlg.GetValue())
-                        if 1 <= spcnum <= 230:
-                            SpcGp = G2spc.spgbyNum[spcnum]
-                        else:
-                            msg = 'Space Group Error'
-                            wx.MessageBox('Invalid space group number',caption=msg,style=wx.ICON_EXCLAMATION)
-                            return
-                    except:
-                        #get rid of extra spaces between fields first
-                        Flds = dlg.GetValue().split()
-                        for fld in Flds: fld = fld.strip()
-                        SpcGp = ' '.join(Flds)
-                    finally:
-                        dlg.Destroy()
                 # try a lookup on the user-supplied name
+                SpcGp = GetSpGrpfromUser(General,SpGrp)
                 SpGrpNorm = G2spc.StandardizeSpcName(SpcGp)
                 if SpGrpNorm: