Changes in src/boundary.hpp [2319ed:8c54a3]

File:

• src/boundary.hpp (modified) (7 diffs)

src/boundary.hpp

@@ -54 +54 @@
 
     void AddTriangle(class BoundaryTriangleSet *triangle);
-    bool IsConnectedTo(class BoundaryLineSet *line);
-    bool ContainsBoundaryPoint(class BoundaryPointSet *point);
-    bool CheckConvexityCriterion(ofstream *out);
 
     class BoundaryPointSet *endpoints[2];
@@ -71 +68 @@
 
     void GetNormalVector(Vector &NormalVector);
-    bool GetIntersectionInsideTriangle(ofstream *out, Vector *MolCenter, Vector *x, Vector *Intersection);
-    bool ContainsBoundaryLine(class BoundaryLineSet *line);
-    bool ContainsBoundaryPoint(class BoundaryPointSet *point);
 
     class BoundaryPointSet *endpoints[3];
@@ -84 +78 @@
 class CandidateForTesselation {
   public :
-  CandidateForTesselation(atom* candidate, BoundaryLineSet* currentBaseLine, Vector OptCandidateCenter, Vector OtherOptCandidateCenter);
-  ~CandidateForTesselation();
-  atom *point;
-  BoundaryLineSet *BaseLine;
-  Vector OptCenter;
-  Vector OtherOptCenter;
+        CandidateForTesselation(atom* candidate, BoundaryLineSet* currentBaseLine, Vector OptCandidateCenter, Vector OtherOptCandidateCenter);
+        ~CandidateForTesselation();
+        atom *point;
+        BoundaryLineSet *BaseLine;
+        Vector OptCenter;
+        Vector OtherOptCenter;
 };
 
@@ -99 +93 @@
     ~Tesselation();
 
-    void TesselateOnBoundary(ofstream *out, molecule *mol);
+    void TesselateOnBoundary(ofstream *out, config *configuration, molecule *mol);
     void GuessStartingTriangle(ofstream *out);
     void AddPoint(atom * Walker);
@@ -110 +104 @@
     int CheckPresenceOfTriangle(ofstream *out, atom *Candidates[3]);
     void Find_next_suitable_point_via_Angle_of_Sphere(atom* a, atom* b, atom* c, atom* Candidate, atom* Parent, int RecursionLevel, Vector *Chord, Vector *direction1, Vector *OldNormal, Vector ReferencePoint, atom*& Opt_Candidate, double *Storage, const double RADIUS, molecule* mol);
-    class BoundaryTriangleSet * FindClosestTriangleToPoint(ofstream *out, Vector *x);
-    bool IsInside(Vector *pointer);
-    bool InsertStraddlingPoints(ofstream *out, molecule *mol);
-    bool CorrectConcaveBaselines(ofstream *out);
+    list<atom*> *getClosestConnectedAtoms(atom* Atom, atom* AtomToCheck);
+    list<BoundaryTriangleSet*> *FindTriangles(atom* TrianglePoints[3]);
 
     PointMap PointsOnBoundary;
@@ -134 +126 @@
 
 
-double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);
+double VolumeOfConvexEnvelope(ofstream *out, const char *filename, config *configuration, Boundaries *BoundaryPoints, molecule *mol);
 double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
 void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
-molecule * FillBoxWithMolecule(ofstream *out, MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandAtomDisplacement, double RandMolDisplacement, bool DoRandomRotation);
-void Find_convex_border(ofstream *out, molecule* mol, class Tesselation *&TesselStruct, class LinkedCell *LCList, const char *filename);
 void Find_non_convex_border(ofstream *out, molecule* mol, class Tesselation *T, class LinkedCell *LC, const char *tempbasename, const double RADIUS);
 void Find_next_suitable_point(class BoundaryTriangleSet *BaseTriangle, class BoundaryLineSet *BaseLine, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC);
@@ -144 +134 @@
 bool existsIntersection(Vector point1, Vector point2, Vector point3, Vector point4);
 bool sortCandidates(CandidateForTesselation* candidate1, CandidateForTesselation* candidate2);
+bool IsInnerPoint(Vector Point, class Tesselation *Tess, LinkedCell* LC);
+bool IsInnerAtom(atom *Atom, class Tesselation *Tess, LinkedCell* LC);
+atom* findClosestAtom(const atom* Atom, LinkedCell* LC);
+double getAngle(Vector point, Vector reference, Vector center, Vector OrthogonalVector);
 
 #endif /*BOUNDARY_HPP_*/