Changeset 909610 for molecuilder/src/molecules.hpp

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/molecules.hpp (modified) (1 diff)

molecuilder/src/molecules.hpp

@@ -261 +261 @@
         double VolumeOfConvexEnvelope(ofstream *out, bool IsAngstroem);
         bool VerletForceIntegration(ofstream *out, char *file, double delta_t, bool IsAngstroem, int DoConstrained);
-        double ConstrainedPotential(ofstream *out, int *permutation, int start, int end, double *constants, bool IsAngstroem);
-        double MinimiseConstrainedPotential(ofstream *out, ForceMatrix *Force, int targetstep);
+        double ConstrainedPotential(ofstream *out, atom **permutation, int start, int end, double *constants, bool IsAngstroem);
+        double MinimiseConstrainedPotential(ofstream *out, ForceMatrix *Force, int startstep, int endstep, bool IsAngstroem);
         
   bool CheckBounds(const Vector *x) const;