Changeset d79e591

Timestamp:

May 19, 2010, 2:03:42 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

aa36cc

Parents:

0341a9

Message:

FIX: Fix of bug introduced during Vector Refactoring

Testsuite now working again

Location:

molecuilder/src

Files:

• molecule.cpp (modified) (1 diff)
• molecule_fragmentation.cpp (modified) (1 diff)

molecuilder/src/molecule.cpp

@@ -276 +276 @@
       InBondvector *= BondRescale;   // rescale the distance vector to Hydrogen bond length
       FirstOtherAtom->x = TopOrigin->x; // set coordination to origin ...
-      FirstOtherAtom->x = InBondvector;  // ... and add distance vector to replacement atom
+      FirstOtherAtom->x += InBondvector;  // ... and add distance vector to replacement atom
       AllWentWell = AllWentWell && AddAtom(FirstOtherAtom);
 //      Log() << Verbose(4) << "Added " << *FirstOtherAtom << " at: ";

molecuilder/src/molecule_fragmentation.cpp

@@ -722 +722 @@
     // free memory for bond part
     DoLog(1) && (Log() << Verbose(1) << "Freeing bond memory" << endl);
-    delete(FragmentList); // remove bond molecule from memory
+    Free(&FragmentList); // remove bond molecule from memory
     Free(&SortIndex);
   } else {