BALL: triangulatedSAS.h Source File

00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004 // $Id: triangulatedSAS.h,v 1.12.18.1 2007/03/25 21:25:33 oliver Exp $
00005 
00006 #ifndef BALL_STRUCTURE_TRIANGULATEDSAS_H
00007 #define BALL_STRUCTURE_TRIANGULATEDSAS_H
00008 
00009 //#define with_indices
00010 //#define debug_triangulation
00011 #ifdef debug_triangulation
00012 # define with_bonds
00013 //# define with_normals
00014 #endif
00015 #ifdef with_indices
00016 # define print_debug_info
00017 #endif
00018 
00019 #ifndef BALL_STRUCTURE_SASEDGE_H
00020 # include <BALL/STRUCTURE/SASEdge.h>
00021 #endif
00022 
00023 #ifndef BALL_STRUCTURE_SASFACE_H
00024 # include <BALL/STRUCTURE/SASFace.h>
00025 #endif
00026 
00027 #ifndef BALL_TRUCTURE_SOLVENTEXCLUDEDSURFACE_H
00028 # include <BALL/STRUCTURE/solventAccessibleSurface.h>
00029 #endif
00030 
00031 #ifndef BALL_STRUCTURE_TRIANGULATEDSURFACE_H
00032 # include <BALL/STRUCTURE/triangulatedSurface.h>
00033 #endif
00034 
00035 #ifndef BALL_STRUCTURE_TRIANGLE_H
00036 # include <BALL/STRUCTURE/triangle.h>
00037 #endif
00038 
00039 #ifndef BALL_STRUCTURE_TRIANGLEEDGE_H
00040 # include <BALL/STRUCTURE/triangleEdge.h>
00041 #endif
00042 
00043 #ifndef BALL_STRUCTURE_TRIANGLEPOINT_H
00044 # include <BALL/STRUCTURE/trianglePoint.h>
00045 #endif
00046 
00047 #ifndef BALL_MATHS_ANGLE_H
00048 # include <BALL/MATHS/angle.h>
00049 #endif
00050 
00051 #ifndef BALL_MATHS_CIRCLE3_H
00052 # include <BALL/MATHS/circle3.h>
00053 #endif
00054 
00055 #ifndef BALL_MATHS_VECTOR3_H
00056 # include <BALL/MATHS/vector3.h>
00057 #endif
00058 
00059 #ifndef BALL_DATATYPE_HASHGRID_H
00060 # include <BALL/DATATYPE/hashGrid.h>
00061 #endif
00062 
00063 #include <list>
00064 #include <vector>
00065 
00066 namespace BALL
00067 {
00068   class SASTriangulator;
00069 
00073   class BALL_EXPORT TriangulatedSAS : public TriangulatedSurface
00074   {
00075     
00076     public:
00077 
00078     #ifdef debug_triangulation
00079     void printToHINFile(string filename);
00080     #endif
00081 
00087     friend class SASTriangulator;
00088 
00089     BALL_CREATE(TriangulatedSAS)
00090 
00091     
00094 
00098     TriangulatedSAS()
00099       ;
00100 
00106     TriangulatedSAS(const TriangulatedSAS& surface, bool = true)
00107       ;
00108 
00114     TriangulatedSAS(SolventAccessibleSurface* sas, const double& density)
00115       ;
00116 
00120     virtual ~TriangulatedSAS()
00121       ;
00123 
00127 
00132     void set(const TriangulatedSAS& surface, bool = true)
00133       ;
00134 
00138     TriangulatedSAS& operator = (const TriangulatedSAS& surface)
00139       ;
00140 
00142 
00146 
00149     void setDensity(const double& density)
00150       ;
00151 
00154     double getDensity() const
00155       ;
00156 
00159     void compute()
00160       ;
00161 
00163 
00164     protected:
00165 
00166     /*_ @name Attributes
00167     */
00169 
00170     SolventAccessibleSurface* sas_;
00171 
00172     double density_;
00173 
00175 
00176   };
00177 
00178 
00179 
00186   class BALL_EXPORT SASTriangulator
00187   {
00188     
00189     public:
00190 
00191     #ifdef debug_triangulation
00192     void printToHINFile(string filename);
00193     void Contour2HIN(const std::list<TriangleEdge*>& contour, const string& file);
00194     void SASEdge2HIN(SASEdge* edge, const string& file);
00195     #endif
00196 
00197     BALL_CREATE(SASTriangulator)
00198 
00199     
00202 
00206     SASTriangulator()
00207       ;
00208 
00213     SASTriangulator(TriangulatedSAS* tsas)
00214       ;
00215 
00219     virtual ~SASTriangulator()
00220       ;
00222 
00226 
00227     void run()
00228       ;
00229 
00230     private:
00231 
00232     void triangulateFace(SASFace* face)
00233       ;
00234 
00235     void createPlanes
00236         (SASFace* face,
00237          std::list< std::pair<TPlane3<double>,double> >& planes)
00238       ;
00239 
00240     void tagPoints
00241         (TriangulatedSurface& part,
00242          const std::list< std::pair<TPlane3<double>,double> >& planes)
00243       ;
00244 
00245     void removeInsideTriangles(TriangulatedSurface& part)
00246       ;
00247 
00248     HashGrid3<TrianglePoint*> createHashGrid(const TriangulatedSurface& part)
00249       ;
00250 
00251     void createPoints
00252         (TriangulatedSurface& part,
00253          const std::list< std::pair<TPlane3<double>,double> >& planes,
00254          HashGrid3<TrianglePoint*>& grid)
00255       ;
00256 
00257     void createNewTriangles
00258         (TriangulatedSurface& part,
00259          HashGrid3<TrianglePoint*>& grid)
00260       ;
00261 
00262     void onePointOutside
00263         (Index outside,
00264          Triangle* t,
00265          TriangulatedSurface& part,
00266          HashGrid3<TrianglePoint*>& grid)
00267       ;
00268 
00269     void twoPointsOutside
00270         (Position outside1,
00271          Position outside2,
00272          Triangle* t,
00273          TriangulatedSurface& part,
00274          HashGrid3<TrianglePoint*>& grid)
00275       ;
00276 
00277     TrianglePoint* vertexExists
00278         (const TVector3<double>& point,
00279          HashGrid3<TrianglePoint*>& grid)
00280       ;
00281 
00282     Size numberOfRefinements(const double& density, const double& radius)
00283       ;
00284 
00285     void buildTemplateSpheres()
00286       ;
00287 
00289 
00290     protected:
00291 
00295 
00296     TriangulatedSAS* tsas_;
00297     double sqrt_density_;
00298     std::vector< std::list< TVector3<double> > > edge_;
00299     HashMap<Size,TriangulatedSurface> template_spheres_;
00300 
00302 
00303   };
00304 
00305    
00306 } // namespace BALL
00307 
00308 
00309 #endif  // BALL_STRUCTURE_TRIANGULATEDSAS_H