Changeset 6e1853

Timestamp:

Mar 4, 2010, 2:57:48 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

f87c2a

Parents:

1540c8c

Message:

BUGFIX: config::SaveTREMOLO() - TREMOLO does not like particle Id 0

• particle Id 0 are thrown away on saving by TREMOLO. Hence, we add one on each particle number and bond id and molecule number (i.e. counting from one).

Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/config.cpp (modified) (3 diffs)

molecuilder/src/config.cpp

@@ -1646 +1646 @@
 /** Stores all atoms in a TREMOLO data input file.
  * Note that this format cannot be parsed again.
+ * Note that TREMOLO does not like Id starting at 0, but at 1. Atoms with Id 0 are discarded!
  * \param *filename name of file (without ".in" suffix!)
  * \param *mol pointer to molecule
@@ -1700 +1701 @@
 /** Stores all atoms from all molecules in a TREMOLO data input file.
  * Note that this format cannot be parsed again.
+ * Note that TREMOLO does not like Id starting at 0, but at 1. Atoms with Id 0 are discarded!
  * \param *filename name of file (without ".in" suffix!)
  * \param *MolList pointer to MoleculeListClass containing all atoms
@@ -1752 +1754 @@
       while (Walker->next != (*MolWalker)->end) {
         Walker = Walker->next;
-        *output << AtomNo << "\t";
+        *output << AtomNo+1 << "\t";
         *output << Walker->Name << "\t";
         *output << (*MolWalker)->name << "\t";
-        *output << MolCounter << "\t";
+        *output << MolCounter+1 << "\t";
         *output << Walker->node->x[0] << "\t" << Walker->node->x[1] << "\t" << Walker->node->x[2] << "\t";
         *output << (double)Walker->type->Valence << "\t";
         *output << Walker->type->symbol << "\t";
         for (BondList::iterator runner = Walker->ListOfBonds.begin(); runner != Walker->ListOfBonds.end(); runner++)
-          *output << LocalNotoGlobalNoMap[MolCounter][ (*runner)->GetOtherAtom(Walker)->nr ] << "\t";
+          *output << LocalNotoGlobalNoMap[MolCounter][ (*runner)->GetOtherAtom(Walker)->nr ]+1 << "\t";
         for(int i=Walker->ListOfBonds.size(); i < MaxNeighbours; i++)
           *output << "-\t";