Changeset 3b470f for molecuilder/src/bond.cpp

Timestamp:

Jul 23, 2009, 11:23:59 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

59a745

Parents:

09f4dc (diff), 14178b (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'Thermostat'

Conflicts:

.gitignore
Makefile.am
molecuilder/src/analyzer.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/molecules.cpp
molecuilder/src/molecules.hpp

• config::SaveMPQC() has different call parameters
• analyzer and joiner had conflicts due to Chi and ChiPAS values
• molecule::VerletForceIntegration() is slightly different too, but Thermostat supposedly is old version

File:

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

molecuilder/src/bond.cpp

@@ -82 +82 @@
 };
 
-ostream & operator << (ostream &ost, bond &b) 
+ostream & operator << (ostream &ost, const bond &b) 
 {
   ost << "[" << b.leftatom->Name << " <" << b.BondDegree << "(H" << b.HydrogenBond << ")>" << b.rightatom->Name << "]";
@@ -98 +98 @@
   if(rightatom == Atom) 
     return leftatom;
+  cerr << "Bond " << *this << " does not contain atom " << *Atom << "!" << endl;
   return NULL;
 };