Changeset 850e50 for molecuilder/src/boundary.hpp

Timestamp:

Feb 21, 2010, 1:34:41 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

b1d8ab5

Parents:

1074cb

Message:

Filling has a MaxDistance, somes changes to the Correlation Analysis.

Correlation:

• OutputCorrelation() have setprecision(8), as irregularities appeared in the output files with regard to the number of digits.
• ParseCommandLineOptions() for case 'C' now needs BinStart and BinEnd. However, may be set to 0,0 (search for yourself), or (0,-1) (start at 0, but search end for yourself).
• BUGFIX: argument index of element parameter was wrong from the change [E/P/S].

Filling:

• PrepareClustersinWater() has new parameter MaxDistance, which is similar to Boundary only for the maximum thickness of water layer.
• ParseCommandLineOptions() has new option -FF, if MaxDistance is set to -1, it is ignored.

File:

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

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, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation);
+molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double MaxDistance, const double distance[NDIM], const double boundary, 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);