Changeset 378e87 for molecuilder/src/molecules.cpp

Timestamp:

Jun 3, 2009, 4:16:37 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

13088d

Parents:

899029f

git-author:

Frederik Heber <heber@…> (06/03/09 16:05:22)

git-committer:

Frederik Heber <heber@…> (06/03/09 16:16:37)

Message:

BUGFIX: RemoveAtom() would remove the iterator, molecule::RemoveAtom() did not decrease AtomCount

• used two pointer construction, so that the next pointer is already secured before removing the current from the list.
• RemoveAtom() decreases AtomCount if Elements-array-check is ok

File:

• molecuilder/src/molecules.cpp (modified) (1 diff)

molecuilder/src/molecules.cpp

@@ -1209 +1209 @@
 bool molecule::RemoveAtom(atom *pointer)
 {
-        if (ElementsInMolecule[pointer->type->Z] != 0)  // this would indicate an error
+        if (ElementsInMolecule[pointer->type->Z] != 0)  { // this would indicate an error
                 ElementsInMolecule[pointer->type->Z]--; // decrease number of atom of this element
-        else
+          AtomCount--;
+        } else
                 cerr << "ERROR: Atom " << pointer->Name << " is of element " << pointer->type->Z << " but the entry in the table of the molecule is 0!" << endl;
         if (ElementsInMolecule[pointer->type->Z] == 0)  // was last atom of this element?