/usr/include/BALL/STRUCTURE/solventAccessibleSurface.h is in libball1.4-dev 1.4.1+20111206-3.
This file is owned by root:root, with mode 0o644.
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// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_SOLVENTACCESSIBLESURFACE_H
#define BALL_STRUCTURE_SOLVENTACCESSIBLESURFACE_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_STRUCTURE_SASVERTEX_H
# include <BALL/STRUCTURE/SASVertex.h>
#endif
#ifndef BALL_STRUCTURE_REDUCEDSURFACE_H
# include <BALL/STRUCTURE/reducedSurface.h>
#endif
#ifndef BALL_MATHS_SPHERE3_H
# include <BALL/MATHS/sphere3.h>
#endif
#include <vector>
namespace BALL
{
class TriangulatedSAS;
class SASTriangulator;
/** Generic SolventAccessibleSurface Class.
\ingroup Surface
*/
class BALL_EXPORT SolventAccessibleSurface
{
public:
/** @name Class friends
- class TriangulatedSAS
- class SASTriangulator
*/
friend class TriangulatedSAS;
friend class SASTriangulator;
BALL_CREATE(SolventAccessibleSurface)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor.
This method creates a new SolventAccessibleSurface object.
*/
SolventAccessibleSurface();
/** Copy constructor.
Create a new SolventAccessibleSurface object from another.
@param sas the SolventAccessibleSurface object to be copied
@param bool ignored - just for interface consistency
*/
SolventAccessibleSurface(const SolventAccessibleSurface& sas, bool = false);
/** Detailed constructor
*/
SolventAccessibleSurface(ReducedSurface* reduced_surface);
/** Destructor.
As there are no dynamic data structures, nothing happens.
*/
virtual ~SolventAccessibleSurface();
//@}
/** @name Accessors
*/
//@{
/**
*/
void setVertex(SASVertex* vertex, Position i)
throw(Exception::IndexOverflow);
/**
*/
SASVertex* getVertex(Position i) const
throw(Exception::IndexOverflow);
/**
*/
Size numberOfVertices() const;
/**
*/
void setEdge(SASEdge* edge, Position i)
throw(Exception::IndexOverflow);
/**
*/
SASEdge* getEdge(Position i) const
throw(Exception::IndexOverflow);
/**
*/
Size numberOfEdges() const;
/**
*/
void setFace(SASFace* face, Position i)
throw(Exception::IndexOverflow);
/**
*/
SASFace* getFace(Position i) const
throw(Exception::IndexOverflow);
/**
*/
Size numberOfFaces() const;
/**
*/
void setRS(ReducedSurface* rs);
/**
*/
ReducedSurface* getRS() const;
/**
*/
void clear();
/** Computes the solvent excluded surface from a ReducedSurface object
*/
void compute();
//@}
private:
/*_ @name SAS computation (private)
*/
//@{
void preProcessing();
void get();
void createFace(Position j);
void createVertex(Position j);
void createEdge(Position j);
//@}
protected:
Position number_of_vertices_;
::std::vector<SASVertex*> vertices_;
Position number_of_edges_;
::std::vector<SASEdge*> edges_;
Position number_of_faces_;
::std::vector<SASFace*> faces_;
ReducedSurface* reduced_surface_;
};
/** @name Storers
*/
//@{
/** Output- Operator
*/
BALL_EXPORT std::ostream& operator << (std::ostream& s, const SolventAccessibleSurface& sas);
//@}
} // namespace BALL
#endif // BALL_STRUCTURE_SOLVENTACCESSIBLESURFACE_H
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