Changeset 556157 for molecuilder/src/builder.cpp

Timestamp:

Sep 25, 2008, 5:57:19 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

68cfd1

Parents:

c49678

Message:

thermostats enumerator, necessary variables included in class config, molecule::Thermostats() and ..::Constrained
Potential()

Thermostat header definitions implemented. Can be parsed from the ESPACK config file into class config
ConstrainedPotential() calculates the transformation between two given configurations my minimsing a penalty func
tional of the distance to travel per atom. This was implemented due to Michael Griebel's talk during the MultiMat

Closing meeting in order to produce some visuals. It basically mimics a "Bain Transformation". But it is not yet
perfectly implemented.

Also, MD was corrected in VerletIntegration(). However, forces are still wrong with mpqc, as the kinetic energy increases dramatically during the MD simulation.

File:

• molecuilder/src/builder.cpp (modified) (1 diff)

molecuilder/src/builder.cpp

@@ -1004 +1004 @@
               SaveFlag = true;
               cout << Verbose(1) << "Parsing forces file and Verlet integrating." << endl;
-              if (!mol->VerletForceIntegration((ofstream *)&cout, argv[argptr], configuration.Deltat, configuration.GetIsAngstroem(), configuration.DoConstrainedMD))
+              if (!mol->VerletForceIntegration((ofstream *)&cout, argv[argptr], configuration))
                 cout << Verbose(2) << "File not found." << endl;
               else {