Changeset c99adf for molecuilder/src/builder.cpp

Timestamp:

Sep 11, 2008, 1:28:25 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

909610

Parents:

fdbf0c

git-author:

Frederik Heber <heber@…> (09/05/08 08:22:51)

git-committer:

Frederik Heber <heber@…> (09/11/08 13:28:25)

Message:

Constrained Molecular Dynamics: two new functions molecule::ConstrainedPotential(), molecule::MinimiseConstrainedPotential()

Constrained Molecular Dynamics scaffold implemented (so far it does nothing):

• config::DoConstrainedMD contains the target step (i.e. config::DoConstrainedMD = 2 will do a constraint motion from step 1 to step 2), 0 means no constrained motion, is parsed in config::load(), def

ault is 0

• molecule::ConstrainedPotential() contains the constrained potential with three terms: distance, tr

ajectory distance, equal target (last two are pure penalties). Implemented, not tested.

• molecule::MinimiseConstrainedPotential() is a scaffold, not changing forces and returning null
• molecule::VerletForceIntegration calls the above with the Force Matrix and target step as function parameters

File:

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

molecuilder/src/builder.cpp

@@ -993 +993 @@
               SaveFlag = true;
               cout << Verbose(1) << "Parsing forces file and Verlet integrating." << endl;
-              if (!mol->VerletForceIntegration(argv[argptr], configuration.Deltat, configuration.GetIsAngstroem()))
+              if (!mol->VerletForceIntegration((ofstream *)&cout, argv[argptr], configuration.Deltat, configuration.GetIsAngstroem(), configuration.DoConstrainedMD))
                 cout << Verbose(2) << "File not found." << endl;
               else