Changeset d2639f for molecuilder/src/molecules.hpp

Timestamp:

Jul 7, 2009, 6:49:32 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

eeae5b

Parents:

899029f

Message:

All of Saskia Metzler's changes so far to remove bugs from Tesselation (still not working)

Principle ideas:

• allow maximum of two triangles per triple of atomic indices to also tesselate "flat" areas
• detect degeneracies by having a list of candidates and adding multiple triangles (one for each) by an angle criteria

New functions:

• existsIntersection(): Checks per distance minimiser whether two lines intersect (for intersecting triangles)
• MinIntersectDistance(): Calculates the minimal distance between two lines (function to minimize)
• sortCandidates(): Sorting function for the third point candidates
• CheckPresenceOfTriangle(): For a triple of atomic indices, checks whether a triangle between them already exists (needed for allowing max of two triangles per triple)

File:

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

molecuilder/src/molecules.hpp

@@ -57 +57 @@
 #define PointPair pair < int, class BoundaryPointSet * >
 #define PointTestPair pair < PointMap::iterator, bool >
-
-#define LineMap map < int, class BoundaryLineSet * >
+#define CandidateList list <class CandidateForTesselation *>
+
+#define LineMap multimap < int, class BoundaryLineSet * >
 #define LinePair pair < int, class BoundaryLineSet * >
 #define LineTestPair pair < LineMap::iterator, bool >
@@ -71 +72 @@
 #define MoleculeList list <molecule *>
 #define MoleculeListTest pair <MoleculeList::iterator, bool>
+
+#define LinkedAtoms list <atom *>
 
 /******************************** Some small functions and/or structures **********************************/