Changeset dafe43 for molecuilder/src/boundary.hpp

Timestamp:

Feb 9, 2009, 2:18:13 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

97c751

Parents:

002351 (diff), 848729 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge ../espack3

File:

• molecuilder/src/boundary.hpp (modified) (5 diffs, 1 prop)

molecuilder/src/boundary.hpp

@@ -36 +36 @@
     BoundaryPointSet(atom *Walker);
     ~BoundaryPointSet();
-    
+
     void AddLine(class BoundaryLineSet *line);
-    
+
     LineMap lines;
     int LinesCount;
@@ -64 +64 @@
     BoundaryTriangleSet(class BoundaryLineSet *line[3], int number);
     ~BoundaryTriangleSet();
-    
+
     void GetNormalVector(Vector &NormalVector);
-    
+
     class BoundaryPointSet *endpoints[3];
     class BoundaryLineSet *lines[3];
+    Vector NormalVector;
     int Nr;
 };
@@ -74 +75 @@
 class Tesselation {
   public:
-    
+
     Tesselation();
     ~Tesselation();
-    
+
     void TesselateOnBoundary(ofstream *out, config *configuration, molecule *mol);
     void GuessStartingTriangle(ofstream *out);
     void AddPoint(atom * Walker);
-    
+    void AddTrianglePoint(atom* Candidate, int n);
+    void AddTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, int n);
+    void AddTriangleToLines();
+    void Find_starting_triangle(molecule* mol, const double RADIUS);
+    bool Find_next_suitable_triangle(ofstream *out, ofstream *tecplot, molecule* mol, BoundaryLineSet &Line, BoundaryTriangleSet &T, const double& RADIUS, int N, const char *filename);
+    bool CheckPresenceOfTriangle(ofstream *out, atom *a, atom *b, atom *c);
+    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);
+
     PointMap PointsOnBoundary;
     LineMap LinesOnBoundary;
     TriangleMap TrianglesOnBoundary;
+    class BoundaryPointSet *TPS[3]; //this is a Storage for pointers to triangle points, this and BPS[2] needed due to AddLine restrictions
     class BoundaryPointSet *BPS[2];
     class BoundaryLineSet *BLS[3];
@@ -91 +100 @@
     int LinesOnBoundaryCount;
     int TrianglesOnBoundaryCount;
+    int TriangleFilesWritten;
 };
 
@@ -102 +112 @@
 double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
 void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
+void Find_non_convex_border(ofstream *out, ofstream *tecplot, molecule* mol, const char *tempbasename, const double RADIUS);
+void Find_next_suitable_point(atom a, atom b, atom Candidate, int n, Vector *d1, Vector *d2, atom*& Opt_Candidate, double *Storage, const double RADIUS, molecule *mol, bool problem);