Changes in molecuilder/src/boundary.hpp [1b2aa1:848729]

File:

• molecuilder/src/boundary.hpp (modified) (3 diffs)

molecuilder/src/boundary.hpp

@@ -17 +17 @@
 
 #include <gsl/gsl_poly.h>
-#include <gsl/gsl_matrix.h>
-#include <gsl/gsl_linalg.h>
-#include <gsl/gsl_multimin.h>
-#include <gsl/gsl_permutation.h>
 
-#include "linkedcell.hpp"
 #include "molecules.hpp"
 
@@ -90 +85 @@
     void AddTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, int n);
     void AddTriangleToLines();
-    void Find_starting_triangle(ofstream *out, molecule* mol, const double RADIUS, LinkedCell *LC);
-    bool Find_next_suitable_triangle(ofstream *out, molecule* mol, BoundaryLineSet &Line, BoundaryTriangleSet &T, const double& RADIUS, int N, const char *filename, LinkedCell *LC);
-    bool CheckPresenceOfTriangle(ofstream *out, atom *Candidates[3]);
+    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);
 
@@ -114 +109 @@
 
 
-double VolumeOfConvexEnvelope(ofstream *out, const char *filename, config *configuration, Boundaries *BoundaryPoints, molecule *mol);
+double VolumeOfConvexEnvelope(ofstream *out, ofstream *tecplot, 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);
-void Find_non_convex_border(ofstream *out, molecule* mol, class Tesselation *T, class LinkedCell *LCList, 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);
+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);