Changeset e08f45 for molecuilder/src/boundary.hpp

Timestamp:

Feb 9, 2009, 5:24:10 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

451d7a

Parents:

4aef8a

git-author:

Frederik Heber <heber@…> (02/09/09 15:55:37)

git-committer:

Frederik Heber <heber@…> (02/09/09 17:24:10)

Message:

Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull

Conflicts:

molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/linkedcell.hpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp
util/src/NanoCreator.c

Basically, this resulted from a lot of conversions two from spaces to one tab, which is my standard indentation. The mess was caused by eclipse auto-indenting. And in espack2:ConcaveHull was the new stuff, so all from ConcaveHull was replaced in case of doubt.
Additionally, vector had ofstream << operator instead ostream << ...

File:

• molecuilder/src/boundary.hpp (modified) (2 diffs, 1 prop)

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"
 
 template <typename T> void SetEndpointsOrdered(T endpoints[2], T endpoint1, T endpoint2)
 {
-  if (endpoint1->Nr < endpoint2->Nr) {
-    endpoints[0] = endpoint1;
-    endpoints[1] = endpoint2;
-  } else {
-    endpoints[0] = endpoint2;
-    endpoints[1] = endpoint1;
-  }
+        if (endpoint1->Nr < endpoint2->Nr) {
+                endpoints[0] = endpoint1;
+                endpoints[1] = endpoint2;
+        } else {
+                endpoints[0] = endpoint2;
+                endpoints[1] = endpoint1;
+        }
 };
 
 class BoundaryPointSet {
-  public:
-    BoundaryPointSet();
-    BoundaryPointSet(atom *Walker);
-    ~BoundaryPointSet();
+        public:
+                BoundaryPointSet();
+                BoundaryPointSet(atom *Walker);
+                ~BoundaryPointSet();
 
-    void AddLine(class BoundaryLineSet *line);
+                void AddLine(class BoundaryLineSet *line);
 
-    LineMap lines;
-    int LinesCount;
-    atom *node;
-    int Nr;
+                LineMap lines;
+                int LinesCount;
+                atom *node;
+                int Nr;
 };
 
 class BoundaryLineSet {
-  public:
-    BoundaryLineSet();
-    BoundaryLineSet(class BoundaryPointSet *Point[2], int number);
-    ~BoundaryLineSet();
+        public:
+                BoundaryLineSet();
+                BoundaryLineSet(class BoundaryPointSet *Point[2], int number);
+                ~BoundaryLineSet();
 
-    void AddTriangle(class BoundaryTriangleSet *triangle);
+                void AddTriangle(class BoundaryTriangleSet *triangle);
 
-    class BoundaryPointSet *endpoints[2];
-    TriangleMap triangles;
-    int TrianglesCount;
-    int Nr;
+                class BoundaryPointSet *endpoints[2];
+                TriangleMap triangles;
+                int TrianglesCount;
+                int Nr;
 };
 
 class BoundaryTriangleSet {
-  public:
-    BoundaryTriangleSet();
-    BoundaryTriangleSet(class BoundaryLineSet *line[3], int number);
-    ~BoundaryTriangleSet();
+        public:
+                BoundaryTriangleSet();
+                BoundaryTriangleSet(class BoundaryLineSet *line[3], int number);
+                ~BoundaryTriangleSet();
 
-    void GetNormalVector(Vector &NormalVector);
+                void GetNormalVector(Vector &NormalVector);
 
-    class BoundaryPointSet *endpoints[3];
-    class BoundaryLineSet *lines[3];
-    Vector NormalVector;
-    int Nr;
+                class BoundaryPointSet *endpoints[3];
+                class BoundaryLineSet *lines[3];
+                Vector NormalVector;
+                int Nr;
 };
 
 class Tesselation {
-  public:
+        public:
 
-    Tesselation();
-    ~Tesselation();
+                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);
-    void Find_next_suitable_triangle(ofstream *out, molecule* mol, BoundaryLineSet &Line, BoundaryTriangleSet &T, const double& RADIUS, int N, const char *tempbasename);
+                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(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_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];
-    class BoundaryTriangleSet *BTS;
-    int PointsOnBoundaryCount;
-    int LinesOnBoundaryCount;
-    int TrianglesOnBoundaryCount;
-    int TriangleFilesWritten;
+                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];
+                class BoundaryTriangleSet *BTS;
+                int PointsOnBoundaryCount;
+                int LinesOnBoundaryCount;
+                int TrianglesOnBoundaryCount;
+                int TriangleFilesWritten;
 };
 
@@ -107 +114 @@
 
 
-double VolumeOfConvexEnvelope(ofstream *out, ofstream *tecplot, config *configuration, Boundaries *BoundaryPoints, molecule *mol);
+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);
-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);
-void Find_non_convex_border(ofstream *out, const char *filename, molecule* mol);
+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);