Changeset 598f76 for molecuilder/src/molecules.cpp

Timestamp:

Jul 10, 2009, 8:20:09 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

88b936

Parents:

22f587

Message:

BUGFIX: molecule::Output...() routines wrote elements beginning with 0 instead of 1

File:

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

molecuilder/src/molecules.cpp

@@ -1486 +1486 @@
       walker = walker->next;
       if (ElementNo[walker->type->Z] == 0) // new element
-        ElementNo[walker->type->Z] = CurrentMaxElement++;
+        ElementNo[walker->type->Z] = ++CurrentMaxElement;
       AtomNo[walker->type->Z]++;
       walker->Output(ElementNo[walker->type->Z], AtomNo[walker->type->Z], out); // removed due to trajectories
@@ -1521 +1521 @@
         walker = walker->next;
         if (ElementNo[walker->type->Z] == 0) // new element
-          ElementNo[walker->type->Z] = CurrentMaxElement++;
+          ElementNo[walker->type->Z] = ++CurrentMaxElement;
         AtomNo[walker->type->Z]++;
         *out << "Ion_Type" << ElementNo[walker->type->Z] << "_" << AtomNo[walker->type->Z] << "\t"      << fixed << setprecision(9) << showpoint;