Changeset 4468 for trunk/GSASIIphsGUI.py

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

File:

• trunk/GSASIIphsGUI.py (modified) (5 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']