Changeset 606dfb for molecuilder/src/molecules.hpp

Timestamp:

Sep 28, 2009, 6:41:52 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

01e6c5

Parents:

6f1551

git-author:

Frederik Heber <heber@…> (09/28/09 18:39:28)

git-committer:

Frederik Heber <heber@…> (09/28/09 18:41:52)

Message:

Implemenation of embedding merge, untested. LinearInterpolation now has switch for using identity map.

• embed merge in MoleculeListClass determines the non-convex envelope and tries to fill the domain with the filler molecule everywhere outside of this domain
• is added to MergeMolecule in builder.cpp, case 'e'
• in molecule::LinearInterpolationBetweenConfiguration() now has additional parameter to tell whether we have to look for a mapping or use the identity.

File:

• molecuilder/src/molecules.hpp (modified) (1 diff)

molecuilder/src/molecules.hpp

@@ -182 +182 @@
   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 LinearInterpolationBetweenConfiguration(ofstream *out, int startstep, int endstep, const char *prefix, config &configuration, bool MapByIdentity);
         
   bool CheckBounds(const Vector *x) const;