Changeset 1aa2a5 for molecuilder/src/boundary.hpp

Timestamp:

Jan 14, 2010, 5:36:09 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

a34fab

Parents:

252790

Message:

FillBoxWithMolecule now allows boundary between filler molecules and the surface.

• boundary.cpp:
  • FillBoxWithMolecule() has additional parameter boundary and calls Tesselation::GetDistanceSquaredToSurface() to obtain distance to surface.
  • FillBoxWithMolecule(*) verbosity states now inner point or within boundary.

• builder.cpp:
  • ParseCommandLineOptions() in case 'F' takes seven arguments instead of six and calls FillBoxWithMolecule() correctly.

• tesselation.cpp:
  • Make const what needs to be const: BoundaryPointSet, BoundaryLineSet, BoundaryTriangleSet
  • added constructor BoundaryLineSet::BoundaryLineSet() that accept two endpoints instead of an array of two
  • new function BoundaryTriangleSet::GetClosestPointInsideTriangle() calculates closest point in a given triangle to a reference point and returns squared distance.
  • new function Tesselation::GetDistanceSquaredToSurface() that calculates the squared distance whose sign indicates whether reference is inside (-) or outside (+) and uses BoundaryTriangleSet::GetClosestPointInsideTriangle()
  • function Tesselation::IsInnerPoint() renamed to Tesselation::GetDistanceSquaredToSurface().
  • new function Tesselation::IsInnerPoint() just uses Tesselation::GetDistanceSquaredToSurface()

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 RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation);
+molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, 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);