Changeset 3325 for trunk/GSASIIconstrGUI.py

Timestamp:

Mar 29, 2018 9:53:57 AM (5 years ago)

Author:

vondreele

Message:

add importer for Bruker image FORMAT 100 files
fix AAprobability plots - proper response from cursor position
reformat residue rigid body display to show list of names & picked item rather than show all at once - faster display

File:

• trunk/GSASIIconstrGUI.py (modified) (11 diffs)

trunk/GSASIIconstrGUI.py

@@ -1313 +1313 @@
             'RBIds':{'Vector':[],'Residue':[]}})       #empty/bad dict - fill it
             
-    global resList
+    global resList,rbId
     Indx = {}
     resList = []
@@ -1527 +1527 @@
             print ('Rigid body UNKRB added')
         text.close()
-        UpdateResidueRB()
+        UpdateResidueRB(rbId)
         
     def FindNeighbors(Orig,XYZ,atTypes,atNames,AtInfo):
@@ -1567 +1567 @@
                         
     def OnDefineTorsSeq(event):
-        rbKeys = list(data['Residue'].keys())
-        rbKeys.remove('AtInfo')
-        rbNames = [data['Residue'][k]['RBname'] for k in rbKeys]
-        rbIds = dict(zip(rbNames,rbKeys))
-        rbNames.sort()
-        rbId = 0
-        if len(rbNames) == 0:
-            print ('There are no rigid bodies defined')
-            G2frame.ErrorDialog('No rigid bodies','There are no rigid bodies defined',
-                                parent=G2frame)
-            return
-        elif len(rbNames) > 1:
-            dlg = wx.SingleChoiceDialog(G2frame,'Select rigid body for torsion sequence','Torsion sequence',rbNames)
-            if dlg.ShowModal() == wx.ID_OK:
-                sel = dlg.GetSelection()
-                rbId = rbIds[rbNames[sel]]
-                rbData = data['Residue'][rbId]
-            else:
-                rbData = []
-            dlg.Destroy()
-        else:
-            rbId = rbIds[rbNames[0]]
-            rbData = data['Residue'][rbId]
+        global rbId
+        rbData = data['Residue'][rbId]
         if not len(rbData):
             return
@@ -1614 +1593 @@
             rbData['rbSeq'].append([Orig,Piv,0.0,Riding])            
         dlg.Destroy()
-        UpdateResidueRB()
+        UpdateResidueRB(rbId)
 
     def UpdateVectorRB(Scroll=0):
@@ -1829 +1808 @@
         VectorRB.Scroll(0,Scroll)
         
-    def UpdateResidueRB():
+    def UpdateResidueRB(rbId=0):
         AtInfo = data['Residue']['AtInfo']
         refChoice = {}
@@ -1839 +1818 @@
                 Obj = event.GetEventObject()
                 rbData['RBname'] = Obj.GetValue()
+                wx.CallAfter(UpdateResidueRB,rbId)
                 
             def OnDelRB(event):
@@ -1864 +1844 @@
                     rbData['rbXYZ'] = newXYZ
                 G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
-                wx.CallAfter(UpdateResidueRB)
+                wx.CallAfter(UpdateResidueRB,rbId)
                     
             def OnPlotRB(event):
@@ -1988 +1968 @@
                 for col in range(5):
                     vecGrid.SetCellStyle(row,col,VERY_LIGHT_GREY,True)
-#            vecGrid.SetScrollRate(0,0)
             vecGrid.AutoSizeColumns(False)
             vecSizer = wx.BoxSizer()
@@ -2045 +2024 @@
                 rbId,Seq = Indx[Obj.GetId()]
                 data['Residue'][rbId]['rbSeq'].remove(Seq)        
-                wx.CallAfter(UpdateResidueRB)
+                wx.CallAfter(UpdateResidueRB,rbId)
             
             seqSizer = wx.FlexGridSizer(0,5,2,2)
@@ -2115 +2094 @@
             for i in range(3):
                 refChoice[rbId][i].append(rbRef[i])
-                refChoice[rbId][i].sort()     
-            
-        ResidueRBDisplay.DestroyChildren()
+                refChoice[rbId][i].sort()
+                
+        def OnSelect(event):
+            global rbId
+            rbname = rbchoice[select.GetSelection()]
+            rbId = RBnames[rbname]
+            wx.CallAfter(UpdateResidueRB,rbId)
+            
+            
+        if ResidueRBDisplay.GetSizer(): ResidueRBDisplay.GetSizer().Clear(True)
         ResidueRBSizer = wx.BoxSizer(wx.VERTICAL)
-        for rbId in data['RBIds']['Residue']:
+        ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,label=' Select residue to view:'),0)
+        RBnames = {}
+        for rbid in data['RBIds']['Residue']:
+            RBnames.update({data['Residue'][rbid]['RBname']:rbid,})
+        rbchoice = RBnames.keys()
+        rbchoice.sort()
+        select = wx.ListBox(ResidueRBDisplay,choices=rbchoice,style=wx.LB_SINGLE,size=(-1,120))
+        select.Bind(wx.EVT_LISTBOX,OnSelect)
+        ResidueRBSizer.Add(select,0)
+        if rbId:
             rbData = data['Residue'][rbId]
-            if len(rbData['rbXYZ']) < 3:    #patch - skip around bad RBs with too few atoms
-                continue
             FillRefChoice(rbId,rbData)
             ResidueRBSizer.Add(rbNameSizer(rbId,rbData),0)
@@ -2137 +2130 @@
             if rbData['rbSeq']:
                 ResidueRBSizer.Add(slideSizer,)
-            ResidueRBSizer.Add(wx.StaticText(ResidueRBDisplay,-1,70*'-'))
 
         ResidueRBSizer.Add((5,25),)