Changeset 3682

Timestamp:

Oct 18, 2018 3:01:22 PM (4 years ago)

Author:

vondreele

Message:

eliminate auto refresh og General after looking at spin ops
implement setting bond & angle restraints from CCDC MOGUL csv file

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIrestrGUI.py (modified) (8 diffs)

trunk/GSASIIdataGUI.py

@@ -4883 +4883 @@
         # Restraints
         G2G.Define_wxId('wxID_RESTRAINTADD', 'wxID_RESTDELETE', 'wxID_RESRCHANGEVAL',
-            'wxID_RESTCHANGEESD', 'wxID_AARESTRAINTADD', 'wxID_AARESTRAINTPLOT',)
+            'wxID_RESTCHANGEESD', 'wxID_AARESTRAINTADD', 'wxID_AARESTRAINTPLOT','wxID_USEMOGUL')
         self.RestraintTab = wx.Menu(title='')
         self.RestraintEdit = wx.Menu(title='')
@@ -4891 +4891 @@
             'Add residue based restraints for macromolecules from macro file')
         self.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,False)    #gets enabled if macromolecule phase
+        self.RestraintEdit.Append(G2G.wxID_USEMOGUL,'Add MOGUL restraints',
+            'Add restraints from MOGUL csv file')
+        self.RestraintEdit.Enable(G2G.wxID_USEMOGUL,False)    #gets enabled if bonds or angles
         self.RestraintEdit.Append(G2G.wxID_AARESTRAINTPLOT,'Plot residue restraints',
             'Plot selected residue based restraints for macromolecules from macro file')

trunk/GSASIIphsGUI.py

@@ -1979 +1979 @@
                 try:
                     SSymbol = superGp.GetValue()
+                    refresh = True
                 except AttributeError:
                     SSymbol = superGp.GetLabel()
+                    refresh = False
                 SSGData = generalData['SSGData']
                 if not generalData['SGData']['SGFixed']:
@@ -2000 +2002 @@
                     Text = '\n'.join(text)
                     wx.MessageBox(Text,caption=msg,style=Style)
-                wx.CallAfter(UpdateGeneral)                
+                if refresh: wx.CallAfter(UpdateGeneral)                
                             
             def OnVecRef(event):

trunk/GSASIIrestrGUI.py

@@ -78 +78 @@
         return macro        #advanced past 1st line
         
+    def getMOGULFile():
+        dlg = wx.FileDialog(G2frame,message='Choose MOGUL csv file',
+            defaultDir='.',defaultFile="",wildcard="MOGUL csv file (*.csv)|*.csv",
+            style=wx.FD_OPEN | wx.FD_CHANGE_DIR)
+        try:
+            mogul = ''
+            if dlg.ShowModal() == wx.ID_OK:
+                csvfile = dlg.GetPath()
+                mogul = open(csvfile,'Ur')
+                head = mogul.readline()
+                if 'Type' not in head:
+                    print (head)
+                    print ('**** ERROR - not a MOGUL csv file selected, try again ****')
+                    mogul = []
+        finally:
+            dlg.Destroy()
+        return mogul        #advanced past 1st line
+        
     def OnPlotAARestraint(event):
         page = G2frame.restrBook.GetSelection()
@@ -161 +179 @@
         elif 'Rama' in G2frame.restrBook.GetPageText(page):
             AddAARamaRestraint(restrData['Rama'])
+            
+    def OnUseMogul(event):
+        page = G2frame.restrBook.GetSelection()
+        if 'Bond' in G2frame.restrBook.GetPageText(page):
+            AddMogulBondRestraint(restrData['Bond'])
+        elif 'Angle' in G2frame.restrBook.GetPageText(page):
+            AddMogulAngleRestraint(restrData['Angle'])
             
     def makeChains(Names,Ids):
@@ -244 +269 @@
         if not macro:
             return
-#        Chains = makeChains(Names,Ids)            
         macStr = macro.readline()
         atoms = zip(Names,Coords,Ids)
@@ -286 +310 @@
         macro.close()
         print(' Found %d bond restraints'%len(bondRestData['Bonds']))
-        UpdateBondRestr(bondRestData)                
+        UpdateBondRestr(bondRestData)
+
+    def AddMogulBondRestraint(bondRestData):
+        mogul = getMOGULFile()
+        for line in mogul:
+            items = line.split(',')
+            if 'bond' == items[0]:
+                oName,tName = items[2].split()
+                oInd = Names.index(oName)
+                tInd = Names.index(tName)
+                if items[3] != 'No hits':
+                    dist = float(items[6])
+                    esd = float(items[7])
+                else:
+                    dist = float(items[5])
+                    esd = 0.02
+                newBond = [[Ids[oInd],Ids[tInd]],['1','1'],dist,esd]
+                if newBond not in bondRestData['Bonds']:
+                    bondRestData['Bonds'].append(newBond)              
+        UpdateBondRestr(bondRestData)
             
     def AddAngleRestraint(angleRestData):
@@ -422 +465 @@
         UpdateAngleRestr(angleRestData)                
         
+    def AddMogulAngleRestraint(angleRestData):
+        mogul = getMOGULFile()
+        for line in mogul:
+            items = line.split(',')
+            if 'angle' == items[0]:
+                aName,bName,cName = items[2].split()
+                aInd = Names.index(aName)
+                bInd = Names.index(bName)
+                cInd = Names.index(cName)
+                if items[3] != 'No hits':
+                    angle = float(items[6])
+                    esd = float(items[7])
+                else:
+                    angle = float(items[5])
+                    esd = 2.00
+                newAngle = [[Ids[aInd],Ids[bInd],Ids[cInd]],['1','1','1'],angle,esd]
+                if newAngle not in angleRestData['Angles']:
+                    angleRestData['Angles'].append(newAngle)              
+        UpdateAngleRestr(angleRestData)                
+
     def AddPlaneRestraint(restrData):
         ids = []
@@ -1772 +1835 @@
         text = G2frame.restrBook.GetPageText(page)
         G2frame.dataWindow.RestraintEdit.SetLabel(G2G.wxID_RESRCHANGEVAL,'Change value')
+        G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,False)
         if text == 'Bond':
             G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
             G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
             G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
+            G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
             bondRestData = restrData['Bond']
             UpdateBondRestr(bondRestData)
@@ -1782 +1847 @@
             G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
             G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,True)
+            G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
             angleRestData = restrData['Angle']
             UpdateAngleRestr(angleRestData)
@@ -1907 +1973 @@
     G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)    
     G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2G.wxID_RESTRAINTADD)
+    G2frame.Bind(wx.EVT_MENU, OnUseMogul, id=G2G.wxID_USEMOGUL)
+    G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_USEMOGUL,True)
     if 'macro' in phasedata['General']['Type']:
         G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_AARESTRAINTADD,True)