Changeset 63b5c31 for molecuilder/src/molecules.hpp

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

9070650

Parents:

909610

git-author:

Frederik Heber <heber@…> (09/09/08 15:29:58)

git-committer:

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

Message:

Implemented molecule::LinearInterpolationBetweenConfiguration().

command line option "-L" with start and end step performs a linear interpolation between two atomic configurations. So far the mapping from initial atom labels to final labels is not yet finished, it is injective, but not yet minimal.

File:

• molecuilder/src/molecules.hpp (modified) (4 diffs)

molecuilder/src/molecules.hpp

@@ -262 +262 @@
         bool VerletForceIntegration(ofstream *out, char *file, double delta_t, bool IsAngstroem, int DoConstrained);
         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);
+        double MinimiseConstrainedPotential(ofstream *out, atom **&permutation, int startstep, int endstep, bool IsAngstroem);
+        void EvaluateConstrainedForces(ofstream *out, int startstep, int endstep, atom **PermutationMap, ForceMatrix *Force);
+        bool LinearInterpolationBetweenConfiguration(ofstream *out, int startstep, int endstep, const char *prefix, config &configuration); 
         
   bool CheckBounds(const Vector *x) const;
@@ -340 +342 @@
   bool AddHydrogenCorrection(ofstream *out, char *path);
   bool StoreForcesFile(ofstream *out, char *path, int *SortIndex);
-  bool OutputConfigForListOfFragments(ofstream *out, config *configuration, int *SortIndex);
+  bool OutputConfigForListOfFragments(ofstream *out, const char *fragmentprefix, config *configuration, int *SortIndex, bool DoPeriodic, bool DoCentering);
   void Output(ofstream *out);
   
@@ -389 +391 @@
     double Deltat;
     int DoConstrainedMD;
+    int MaxOuterStep;
     
     private:
@@ -410 +413 @@
     int Seed;
     
-    int MaxOuterStep;
     int OutVisStep;
     int OutSrcStep;