/usr/include/BALL/STRUCTURE/triangulatedSAS.h is in libball1.4-dev 1.4.3~beta1-3.
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// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_TRIANGULATEDSAS_H
#define BALL_STRUCTURE_TRIANGULATEDSAS_H
#ifndef BALL_STRUCTURE_SASEDGE_H
# include <BALL/STRUCTURE/SASEdge.h>
#endif
#ifndef BALL_STRUCTURE_SASFACE_H
# include <BALL/STRUCTURE/SASFace.h>
#endif
#ifndef BALL_TRUCTURE_SOLVENTEXCLUDEDSURFACE_H
# include <BALL/STRUCTURE/solventAccessibleSurface.h>
#endif
#ifndef BALL_STRUCTURE_TRIANGULATEDSURFACE_H
# include <BALL/STRUCTURE/triangulatedSurface.h>
#endif
#ifndef BALL_STRUCTURE_TRIANGLE_H
# include <BALL/STRUCTURE/triangle.h>
#endif
#ifndef BALL_STRUCTURE_TRIANGLEEDGE_H
# include <BALL/STRUCTURE/triangleEdge.h>
#endif
#ifndef BALL_STRUCTURE_TRIANGLEPOINT_H
# include <BALL/STRUCTURE/trianglePoint.h>
#endif
#ifndef BALL_MATHS_ANGLE_H
# include <BALL/MATHS/angle.h>
#endif
#ifndef BALL_MATHS_CIRCLE3_H
# include <BALL/MATHS/circle3.h>
#endif
#ifndef BALL_MATHS_VECTOR3_H
# include <BALL/MATHS/vector3.h>
#endif
#ifndef BALL_DATATYPE_HASHGRID_H
# include <BALL/DATATYPE/hashGrid.h>
#endif
#include <list>
#include <vector>
namespace BALL
{
class SASTriangulator;
/** Generic TriangulatedSAS Class.
\ingroup Surface
*/
class BALL_EXPORT TriangulatedSAS : public TriangulatedSurface
{
public:
/** @name Class friends
- class SASTriangulator
*/
friend class SASTriangulator;
BALL_CREATE(TriangulatedSAS)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor.
This method creates a new TriangulatedSAS object.
*/
TriangulatedSAS();
/** Copy constructor.
Create a new TriangulatedSAS object from another.
@param surface the TriangulatedSAS object to be copied
@param bool ignored - just for interface consistency
*/
TriangulatedSAS(const TriangulatedSAS& surface, bool = true);
/** Detailed constructor.
Create a new empty TriangulatedSAS object and set its SAS.
@param sas a pointer to the corresponding SAS
@param density the density to use by triangulation
*/
TriangulatedSAS(SolventAccessibleSurface* sas, const double& density);
/** Destructor.
Destructs the TriangulatedSAS object.
*/
virtual ~TriangulatedSAS();
//@}
/** @name Assignment
*/
//@{
/** Assign from another TriangulatedSAS.
@param surface the TriangulatedSAS object to assign from
@param bool ignored - just for interface consistency
*/
void set(const TriangulatedSAS& surface, bool = true);
/** Assign from another TriangulatedSAS.
@param surface the TriangulatedSAS object to assign from
*/
TriangulatedSAS& operator = (const TriangulatedSAS& surface);
//@}
/** @name Accessors
*/
//@{
/** Set the density used by triangulation.
*/
void setDensity(const double& density);
/** Get the density used by triangulation.
*/
double getDensity() const;
/** Compute the solvent-accessible surface
*/
void compute();
//@}
protected:
/*_ @name Attributes
*/
//@{
SolventAccessibleSurface* sas_;
double density_;
//@}
};
/** Generic SASTriangulator Class.
\par
\par
\ingroup Surface
*/
class BALL_EXPORT SASTriangulator
{
public:
#ifdef debug_triangulation
void printToHINFile(string filename);
void Contour2HIN(const std::list<TriangleEdge*>& contour, const string& file);
void SASEdge2HIN(SASEdge* edge, const string& file);
#endif
BALL_CREATE(SASTriangulator)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor.
This method creates a new SASTriangulator object.
*/
SASTriangulator();
/** Detailed constructor.
Create a new empty SASTriangulator object and set its SAS.
@param tsas a pointer to the corresponding SAS
*/
SASTriangulator(TriangulatedSAS* tsas);
/** Destructor.
Destructs the SASTriangulator object.
*/
virtual ~SASTriangulator();
//@}
/** @name Accessors
*/
//@{
void run();
private:
void triangulateFace(SASFace* face);
void createPlanes(SASFace* face,
std::list< std::pair<TPlane3<double>,double> >& planes);
void tagPoints(TriangulatedSurface& part,
const std::list< std::pair<TPlane3<double>,double> >& planes);
void removeInsideTriangles(TriangulatedSurface& part);
HashGrid3<TrianglePoint*> createHashGrid(const TriangulatedSurface& part);
void createPoints(TriangulatedSurface& part,
const std::list< std::pair<TPlane3<double>,double> >& planes,
HashGrid3<TrianglePoint*>& grid);
void createNewTriangles(TriangulatedSurface& part, HashGrid3<TrianglePoint*>& grid);
void onePointOutside(Index outside, Triangle* t,
TriangulatedSurface& part, HashGrid3<TrianglePoint*>& grid);
void twoPointsOutside(Position outside1, Position outside2,
Triangle* t, TriangulatedSurface& part, HashGrid3<TrianglePoint*>& grid);
TrianglePoint* vertexExists(const TVector3<double>& point, HashGrid3<TrianglePoint*>& grid);
Size numberOfRefinements(const double& density, const double& radius);
void buildTemplateSpheres();
//@}
protected:
/** @name Attributes
*/
//@{
TriangulatedSAS* tsas_;
double sqrt_density_;
std::vector< std::list< TVector3<double> > > edge_;
HashMap<Size,TriangulatedSurface> template_spheres_;
//@}
};
} // namespace BALL
#endif // BALL_STRUCTURE_TRIANGULATEDSAS_H
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