Changeset 378e87 for molecuilder

Timestamp:

Jun 3, 2009, 4:16:37 PM (16 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

Location:

molecuilder/src

Files:

• builder.cpp (modified) (2 diffs)
• molecules.cpp (modified) (1 diff)

molecuilder/src/builder.cpp

@@ -436 +436 @@
 static void RemoveAtoms(molecule *mol)
 {
-        atom *first, *second;
+        atom *first, *second, *third;
         int axis;
         double tmp1, tmp2;
@@ -459 +459 @@
                         break;
                 case 'b':
-                        second = mol->AskAtom("Enter number of atom as reference point: ");
+                  third = mol->AskAtom("Enter number of atom as reference point: ");
                         cout << Verbose(0) << "Enter radius: ";
                         cin >> tmp1;
                         first = mol->start;
-                        while(first->next != mol->end) {
-                                first = first->next;
-                                if (first->x.DistanceSquared((const Vector *)&second->x) > tmp1*tmp1) // distance to first above radius ...
+      second = first->next;
+                        while(second != mol->end) {
+                                first = second;
+        second = first->next;
+                                if (first->x.DistanceSquared((const Vector *)&third->x) > tmp1*tmp1) // distance to first above radius ...
                                         mol->RemoveAtom(first);
                         }

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?