Changeset 3b470f for molecuilder/src/datacreator.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/datacreator.cpp (modified) (1 diff)

molecuilder/src/datacreator.cpp

@@ -276 +276 @@
   stringstream filename;
   ofstream output;
-  double norm = 0.;
 
   filename << prefix << ".dat";