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fragmentationalSolvation.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
#define BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
#include <BALL/SCORING/COMPONENTS/solvation.h>
namespace BALL
{
class BALL_EXPORT FragmentationalSolvation : public Solvation
{
public:
FragmentationalSolvation(ScoringFunction& sf);
void update(const AtomPairVector& pair_vector);
double updateScore();
private:
double getDesolvatedFraction(const Atom* it, const HashGrid3<Atom*>* hashgrid);
Vector3 getAtomCell(Atom* atom, const HashGrid3<Atom*>* hashgrid);
};
}
#endif // BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
solvation.h
BALL::Atom
Definition atom.h:90
BALL::FragmentationalSolvation::updateScore
double updateScore()
BALL::FragmentationalSolvation::update
void update(const AtomPairVector &pair_vector)
BALL::FragmentationalSolvation::FragmentationalSolvation
FragmentationalSolvation(ScoringFunction &sf)
BALL::HashGrid3
Three-dimensional Hash Grid Class.
Definition hashGrid.h:755
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::Solvation::Solvation
Solvation(ScoringFunction &sf)
BALL
Definition constants.h:13
BALL::AtomPairVector
std::vector< std::pair< Atom *, Atom * > > AtomPairVector
Definition scoringFunction.h:24
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084