Changeset 4468 for trunk

Timestamp:

Jun 6, 2020 3:52:50 PM (3 years ago)

Author:

toby

Message:

add status msg on Shift-Click atom selection; error message with RB locate problems

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (5 diffs)
• GSASIIplot.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -9832 +9832 @@
             rbId = rbObj['RBId']
             rbAtmTypes = RBData[rbType][rbId]['rbTypes']
+            atomData = data['Atoms']
             if 'atNames' in RBData[rbType][rbId]:
                 rbAtmLbs = RBData[rbType][rbId]['atNames']
@@ -9839 +9840 @@
             newXYZ = G2mth.UpdateRBXYZ(Bmat,rbObj,RBData,rbType)[0]
             atmTypes = [atomData[i][ct] for i in range(len(atomData))]
+            notfound = []
+            for t in rbAtmTypes:
+                if t not in atmTypes and t not in notfound:
+                    notfound.append(t)
+            if notfound:
+                print('Rigid body atom type(s) not in structure',notfound)
+                return []
             # remove assigned atoms from search groups
             for i in selDict:
@@ -9877 +9885 @@
                         if min(dist) == 100:
                             print('no atom matches, how could this happen?')
-                            GSASIIpath.IPyBreak()
-                            return
+                            if GSASIIpath.GetConfigValue('debug'): GSASIIpath.IPyBreak()
+                            return []
                 Ids.append(atomData[pid][-1])
                 matchTable.append([t , lbl] + list(xyz) + [pid, atomData[pid][0]]
@@ -10151 +10159 @@
                 mainSizer.Add(wx.StaticText(RigidBodies,wx.ID_ANY,'No side chain torsions'),0,WACV)
             matchTable = assignAtoms()
-            OkBtn = wx.Button(RigidBodies,wx.ID_ANY,"Add")
-            OkBtn.Bind(wx.EVT_BUTTON, OnOk)
+            if not matchTable:
+                OkBtn = None
+                mainSizer.Add((15,15))
+                mainSizer.Add(wx.StaticText(RigidBodies,wx.ID_ANY,
+                        'Error: unable to match atoms in rigid body to structure (see console window)'),
+                                  0,WACV)
+            else:
+                OkBtn = wx.Button(RigidBodies,wx.ID_ANY,"Add")
+                OkBtn.Bind(wx.EVT_BUTTON, OnOk)
             CancelBtn = wx.Button(RigidBodies,wx.ID_ANY,'Cancel')
             CancelBtn.Bind(wx.EVT_BUTTON, OnCancel)
             btnSizer = wx.BoxSizer(wx.HORIZONTAL)
             btnSizer.Add((20,20),1)
-            btnSizer.Add(OkBtn)
+            if OkBtn: btnSizer.Add(OkBtn)
             btnSizer.Add(CancelBtn)
             btnSizer.Add((20,20),1)
@@ -10164 +10179 @@
             SetPhaseWindow(RigidBodies,mainSizer)
             
+            if not matchTable:
+                mainSizer.Layout()
+                RigidBodies.SetScrollRate(10,10)
+                RigidBodies.SendSizeEvent()
+                RigidBodies.Scroll(0,0)
+                return
             G2plt.PlotStructure(G2frame,data,True,UpdateTable)
             colLabels = ['RB\ntype','phase\n#','phase\nlabel','delta, A','Assign as atom']

trunk/GSASIIplot.py

@@ -8205 +8205 @@
                     except:
                         SetSelectedAtoms(i,Add)
+                        G2frame.G2plotNB.status.SetStatusText(
+                            '  Selected peak/atom: {}'.format(peak[0]),1)
             return
         elif G2frame.phaseDisplay.GetPageText(getSelection()) == 'Draw Atoms':
             atomList = drawAtoms
             cx = G2phG.getAtomPtrs(data,True)[0]
+            sympt = cx+3
         else:
             atomList = data['Atoms']
             cx = G2phG.getAtomPtrs(data)[0]
+            sympt = None
         for i,atom in enumerate(atomList):
             x,y,z = atom[cx:cx+3]
@@ -8225 +8229 @@
                 except:
                     SetSelectedAtoms(i,Add)
+                    lbl = atom[0]
+                    if sympt:
+                        lbl += ' ' + atom[sympt]
+                    G2frame.G2plotNB.status.SetStatusText(
+                            '  Selected atom: {}'.format(lbl),1)
+        return
                                        
     def OnMouseDown(event):