Changeset 4473

Timestamp:

Jun 8, 2020 10:24:17 PM (3 years ago)

Author:

toby

Message:

allow adding of rigid body atoms to atoms list

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (16 diffs)

trunk/GSASIIctrlGUI.py

@@ -4125 +4125 @@
         if self.IsCellEditControlEnabled(): # complete any grid edits in progress
             self.SaveEditControlValue()
-            #self.HideCellEditControl()
-            #self.DisableCellEditControl()
+            self.HideCellEditControl()
+            self.DisableCellEditControl()
                 
 ################################################################################           

trunk/GSASIIphsGUI.py

@@ -9849 +9849 @@
         '''
         
-        def assignAtoms(selDict={}):
+        def assignAtoms(selDict={},unmatchedRBatoms=None):
             '''Find the closest RB atoms to atoms in the structure 
             If selDict is specified, it overrides the assignments to specify 
@@ -9866 +9866 @@
             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:
@@ -9887 +9880 @@
             # create table of fixed and found assignments
             matchTable = []
+            unmatched = []
             for i,xyz in enumerate(newXYZ):
                 t = rbAtmTypes[i]
@@ -9897 +9891 @@
                     numLookup = [selDict[i]]
                 else:
+                    if t not in oXYZbyT:
+                        unmatched.append(i)
+                        continue
                     searchXYZ = oXYZbyT[t]
                     numLookup = atmNumByT[t]
@@ -9910 +9907 @@
                         dist[pidIndx] = 100.
                         if min(dist) == 100:
-                            print('no atom matches, how could this happen?')
-                            if GSASIIpath.GetConfigValue('debug'): GSASIIpath.IPyBreak()
-                            return []
+                            unmatched.append(i)
+                            repeat = False
+                            continue
                 Ids.append(atomData[pid][-1])
                 matchTable.append([t , lbl] + list(xyz) + [pid, atomData[pid][0]]
                                       + atomData[pid][cx:cx+3] + [d, Ids[-1]])
+            if unmatched:
+                if unmatchedRBatoms is not None:
+                    unmatchedRBatoms[:] = unmatched
+                return []
             return matchTable
             
@@ -9982 +9983 @@
                 update displayed table
                 '''
+                RigidBodies.atomsGrid.completeEdits()
+                # add new atoms and reassign
+                added = False
+                for i,l in enumerate(RigidBodies.atomsTable.data):
+                    if l[4] == 'Create new':
+                        elem = l[0]
+                        added = True
+                        lbl = 'Rb' + RigidBodies.atomsGrid.GetRowLabelValue(i)
+                        AtomAdd(0.,0.,0.,El=elem,Name=lbl)
+                        l[4] = lbl
+                        rbAssignments[i] = lbl
                 selDict = getSelectedAtoms()
                 matchTable = assignAtoms(selDict)
@@ -9987 +9999 @@
                     RigidBodies.atomsTable.data[i][1:4] = l[5],l[6],l[10]
                 RigidBodies.atomsGrid.ForceRefresh()
+                if added: wx.CallLater(100,Draw)
                 return matchTable
                 
@@ -10004 +10017 @@
                 for r in range(tbl.GetRowsCount()):
                     sel = tbl.GetValue(r,4).strip()
+                    if r in rbAssignments: continue # ignore positions of new atoms
                     if sel not in labelsChoices: continue
                     atmNum = labelsChoices.index(sel)-1
@@ -10059 +10073 @@
                 selDict = getSelectedAtoms()
                 if len(selDict) < 1:
-                    wx.MessageBox('No atoms were selected',caption='Select Atom(s)',
+                    wx.MessageBox('No existing atoms were selected',caption='Select Atom(s)',
                                       style=wx.ICON_EXCLAMATION)
                     return
@@ -10072 +10086 @@
                 selDict = getSelectedAtoms()
                 if len(selDict) < 2:
-                    wx.MessageBox('At least two atoms must be selected',caption='Select Atoms',
+                    wx.MessageBox('At least two existing atoms must be selected',caption='Select Atoms',
                                       style=wx.ICON_EXCLAMATION)
                     return
@@ -10093 +10107 @@
                 selDict = getSelectedAtoms()
                 if len(selDict) < 3:
-                    wx.MessageBox('At least three atoms must be selected',caption='Select Atoms',
+                    wx.MessageBox('At least three existing atoms must be selected',caption='Select Atoms',
                                       style=wx.ICON_EXCLAMATION)
                     return
@@ -10106 +10120 @@
                 UpdateTablePlot()
 
+            # Start of Draw()
             if not data['testRBObj']: return
-#            if len(data['testRBObj']):
-#                G2plt.PlotStructure(G2frame,data,True,UpdateTable)
             if RigidBodies.GetSizer(): RigidBodies.GetSizer().Clear(True)
+            unmatchedRBatoms = []
+            matchTable = assignAtoms(unmatchedRBatoms=unmatchedRBatoms)
+            if not matchTable:
+                dlg = wx.MessageDialog(G2frame,
+                    'There are {} atoms that need to be added to atoms list. Do you want to add them?'.format(len(unmatchedRBatoms)),'Add atoms?', 
+                    wx.YES_NO | wx.ICON_QUESTION)
+                try:
+                    result = dlg.ShowModal()
+                    if result == wx.ID_YES:
+                        rbType = data['testRBObj']['rbType']
+                        rbObj = data['testRBObj']['rbObj']
+                        rbId = rbObj['RBId']
+                        for i in unmatchedRBatoms:
+                            elem = RBData[rbType][rbId]['rbTypes'][i]
+                            lbl = 'Rb' + RBData[rbType][rbId]['atNames'][i]
+                            AtomAdd(0.,0.,0.,El=elem,Name=lbl)
+                            rbAssignments[i] = lbl
+                        wx.CallAfter(Draw)
+                finally:
+                    dlg.Destroy()
             mainSizer = wx.BoxSizer(wx.VERTICAL)
             mainSizer.Add((5,5),0)
@@ -10184 +10217 @@
             else:
                 mainSizer.Add(wx.StaticText(RigidBodies,wx.ID_ANY,'No side chain torsions'),0,WACV)
-            matchTable = assignAtoms()
             if not matchTable:
                 OkBtn = None
@@ -10214 +10246 @@
             colLabels = ['RB\ntype','phase\n#','phase\nlabel','delta, A','Assign as atom']
             rowLabels = [l[1] for l in matchTable]
-            displayTable = [[l[0],l[5],l[6],l[10],''] for l in matchTable]
+            displayTable = []
+            for i,l in enumerate(matchTable):
+                lbl = ''
+                if i in rbAssignments: lbl = rbAssignments[i]
+                displayTable.append([l[0],l[5],l[6],l[10],lbl])
             Types = [wg.GRID_VALUE_STRING, wg.GRID_VALUE_NUMBER, 
-                    wg.GRID_VALUE_STRING, wg.GRID_VALUE_FLOAT+':8,3', wg.GRID_VALUE_STRING]
+                    wg.GRID_VALUE_STRING, wg.GRID_VALUE_FLOAT+':8,3',
+                    wg.GRID_VALUE_STRING]
             RigidBodies.atomsTable = G2G.Table(displayTable,rowLabels=rowLabels,colLabels=colLabels,types=Types)
             RigidBodies.atomsGrid = G2G.GSGrid(RigidBodies)
 
             labelsChoices = ['         '] + [a[0] for a in data['Atoms']]
-            choiceeditor = wg.GridCellChoiceEditor(labelsChoices, False)
+            choiceeditor = wg.GridCellChoiceEditor(
+                labelsChoices+['Create new'], False)
             RigidBodies.atomsGrid.SetTable(RigidBodies.atomsTable,True)
             # make all grid entries read only
@@ -10246 +10284 @@
             btnSizer.Add((-1,20))
             btnSizer.Add(
-                wx.StaticText(RigidBodies,wx.ID_ANY,'Actions with fixed\natom(s)...'),
+                wx.StaticText(RigidBodies,wx.ID_ANY,'Actions with assigned\natom(s)...'),
                 0,wx.ALL)
             btnSizer.Add((-1,10))
@@ -10274 +10312 @@
             RigidBodies.Scroll(0,0)
 
+        # start of OnRBAssign(event)
+        rbAssignments = {}
         G2frame.GetStatusBar().SetStatusText('',1)
         RBData = G2frame.GPXtree.GetItemPyData(