Changeset 909610 for molecuilder/src/builder.cpp

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

63b5c31

Parents:

c99adf

git-author:

Frederik Heber <heber@…> (09/05/08 16:56:31)

git-committer:

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

Message:

Basic implementation of Constrained MD is done, missing testing.

File:

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

molecuilder/src/builder.cpp

@@ -995 +995 @@
               if (!mol->VerletForceIntegration((ofstream *)&cout, argv[argptr], configuration.Deltat, configuration.GetIsAngstroem(), configuration.DoConstrainedMD))
                 cout << Verbose(2) << "File not found." << endl;
-              else
+              else {
                 cout << Verbose(2) << "File found and parsed." << endl;
+                if (configuration.DoConstrainedMD)
+                  // increase source step in expectancy of a new step in the config
+                  configuration.DoConstrainedMD++;
+              }
               argptr+=1;
               break;