Changeset 1940

Timestamp:

Jul 21, 2015 10:44:07 AM (8 years ago)

Author:

vondreele

Message:

use atom types in H-atom add; cleanup HydId? dict when H-atoms deleted

File:

• trunk/GSASIIphsGUI.py (modified) (6 diffs)

trunk/GSASIIphsGUI.py

@@ -1566 +1566 @@
                     continue
                 nH = 1      #for O atom
-                if 'C' in neigh[0] or 'N' in neigh[0]:
+                if atom[ct] in ['C','N']:
                     nH = 4-len(neigh[1][0])
                 bonds = {item[0]:item[1:] for item in neigh[1][0]}
@@ -1573 +1573 @@
                     nextName = bonds.keys()[0]
                 for bond in bonds:
-                    if 'C' in neigh[0]:
+                    if 'C' in atom[ct]:
                         if 'C' in bond and bonds[bond][0] < 1.42:
                             nH -= 1
@@ -1580 +1580 @@
                             nH -= 1
                             break
-                    elif 'O' in neigh[0] and 'C' in bonds and bonds[bond][0] < 1.3:
+                    elif 'O' in atom[ct] and 'C' in bonds and bonds[bond][0] < 1.3:
                         nH -= 1
                         break
@@ -1734 +1734 @@
     def AtomDelete(event):
         colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
+        HydIds = data['General']['HydIds']
         ci = colLabels.index('I/A')
         indx = Atoms.GetSelectedRows()
@@ -1745 +1746 @@
                     G2frame.dataFrame.SetStatusText('**** ERROR - atom is in a rigid body and can not be deleted ****')
                 else:
+                    if atom[ci+8] in HydIds:    #remove Hs from Hatom update dict
+                        del HydIds[atom[ci+8]]
                     IDs.append(atom[ci+8])
                     del atomData[ind]
@@ -1755 +1758 @@
                 G2plt.PlotStructure(G2frame,data)
             SetupGeneral()
+            if not len(HydIds):
+                G2frame.dataFrame.AtomEdit.Enable(G2gd.wxID_UPDATEHATOM,False)
         event.StopPropagation()