Changeset ff4611 for molecuilder/src/boundary.hpp

Timestamp:

Dec 19, 2009, 7:32:24 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

eda56a

Parents:

f78203

Message:

Attempt to fix the embedding.

Basically it would be working, but there was some failures with the FindClosestTriangleToPoint() routines.
We get triangles wrong if we start looking for the closest point. Actually, we should really look at each
triangle and check the distance. Now, we look at least at each line, but code is unfinished and crashes at the end
unexplainedly.

File:

• molecuilder/src/boundary.hpp (modified) (2 diffs)

molecuilder/src/boundary.hpp

@@ -49 +49 @@
 
 double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
-molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
+molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double distance[NDIM], const double epsilon, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation);
 void FindConvexBorder(const molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename);
 Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol);
@@ -58 +58 @@
 void PrepareClustersinWater(config *configuration, molecule *mol, double ClusterVolume, double celldensity);
 bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
-void StoreTrianglesinFile(const molecule * const mol, const Tesselation *&TesselStruct, const char *filename, const char *extraSuffix);
+void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix);
 double VolumeOfConvexEnvelope(class Tesselation *TesselStruct, class config *configuration);