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8efb4bd | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 | #ifndef SASURFACE_H
#define SASURFACE_H
#include "DotSphere.h"
//#include "Torus.h"
#include "MolIntersection.h"
#include <Surface.h>
#include "ChemMolecule.h"
#include "Interface.h"
#include <Interface.h>
/*
Class that computes solvent accessible surface for the molecule
*/
class SASurface {
public:
SASurface(ChemMolecule& mol, float probe_radius, float d);
unsigned int buildCapsSurface(Surface& surface);
// unsigned int buildBeltsSurface(Surface& surface);
//// computes ASA for each atom in ChemMolecule and returns ASA of the molecule
float computeASAForAtoms();
private:
ChemMolecule& molecule_;
float probeRadius_;
float density_;
MolIntersection<ChemMolecule> molIntersection_;
};
#endif
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