Changeset a3ff7b2 for molecuilder/src/moleculelist.cpp

Timestamp:

May 8, 2008, 5:31:04 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

310b25

Parents:

461e93

Message:

molecule::CheckOrderAtSite() now interprets negative Orders as adaptive increase by parsing EnergyPerFragment.da
t

positive Order is global increase till all sites have at least this order, Order 0 means single global increase step, negative Order is the exponent in 10^{{-Order} to give the threshold value: ENERGYPERFRAGMENT is scanned in
to a map (sorted by values) and all fragments still above the threshold are taken into AtomMask for increase. Jo
iner has to write this file with (Root id of Fragment, energy contribution) pairs.}

File:

• molecuilder/src/moleculelist.cpp (modified) (2 diffs)

molecuilder/src/moleculelist.cpp

@@ -408 +408 @@
  * \param *out output stream for debugging
  * \param *&RootStack stack to be filled
+ * \param *AtomMask defines true/false per global Atom::nr to mask in/out each nuclear site
  * \param Order desired bond order for all sites 
  * \param &FragmentCounter counts through the fragments in this MoleculeLeafClass
  * \return true - stack is non-empty, fragmentation necessary, false - stack is empty, no more sites to update
  */
-bool MoleculeLeafClass::FillRootStackForSubgraphs(ofstream *out, KeyStack *&RootStack, int Order, int &FragmentCounter)
-{
-  atom *Walker = NULL;
+bool MoleculeLeafClass::FillRootStackForSubgraphs(ofstream *out, KeyStack *&RootStack, bool *AtomMask, int Order, int &FragmentCounter)
+{
+  atom *Walker = NULL, *Father = NULL;
 
   if (RootStack != NULL) {
@@ -426 +427 @@
         while (Walker->next != Leaf->end) { // go through all (non-hydrogen) atoms
           Walker = Walker->next;
+          Father = Walker->GetTrueFather();
+          if (AtomMask[Father->nr]) // apply mask
       #ifdef ADDHYDROGEN
-          if (Walker->type->Z != 1) // skip hydrogen
+            if (Walker->type->Z != 1) // skip hydrogen
       #endif
-            if (Walker->GetTrueFather()->AdaptiveOrder < Order) // only if Order is still greater
-              RootStack[FragmentCounter].push_front(Walker->nr);
+              if (Father->AdaptiveOrder < Order) // only if Order is still greater
+                RootStack[FragmentCounter].push_front(Walker->nr);
         }
         if (next != NULL)
-          next->FillRootStackForSubgraphs(out, RootStack, Order, ++FragmentCounter);
+          next->FillRootStackForSubgraphs(out, RootStack, AtomMask, Order, ++FragmentCounter);
       }  else {
         *out << Verbose(1) << "Rootstack[" << FragmentCounter  << "] is NULL." << endl;