Changeset 461e93 for molecuilder/src/molecules.hpp

Timestamp:

May 8, 2008, 4:18:07 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

a3ff7b2

Parents:

d88597

Message:

molecule::CheckOrderAtSite() returns bool and used as threshold criterium to break while in molecule::FragmentMolecule()

As we are now near the end of the switch to adaptive increase of the bond order, the first step was to increment the OrderAtSite on all sites equally. This is now implemented. CheckOrderAtSite() checks whether the order is still below the desired value at one site and if so continues. In this while-loop we fill the RootStack and call BOSSANOVA. The sequence of AssignKeySets.. and FillRootStack... was flipped for this.

File:

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

molecuilder/src/molecules.hpp

@@ -340 +340 @@
   /// Fragment molecule by two different approaches:
   void FragmentMolecule(ofstream *out, int Order, config *configuration);
-  void CheckOrderAtSite(ofstream *out, bool &FragmentationToDo, int Order);
+  bool CheckOrderAtSite(ofstream *out, int Order);
   bool StoreAdjacencyToFile(ofstream *out, char *path);
   bool CheckAdjacencyFileAgainstMolecule(ofstream *out, char *path, atom **ListOfAtoms);