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PLPScoring.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_FUNCTIONS_PLPSCORING_H
#define BALL_SCORING_FUNCTIONS_PLPSCORING_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/MOLMEC/MMFF94/MMFF94.h>
namespace BALL
{
class BALL_EXPORT PLPScoring : public ScoringFunction
{
public:
PLPScoring(AtomContainer& receptor, AtomContainer& ligand, Options& options);
PLPScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
void setLigand(AtomContainer* sys);
protected:
AtomTypes& getAtomTypes();
void setup();
void setAtomType(Atom* atom, const String& type_name);
double getES();
AtomTypes atom_types_;
};
}
#endif // BALL_SCORING_FUNCTIONS_PLPSCORING_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
MMFF94.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::AtomTypes
Definition atomTypes.h:30
BALL::Atom
Definition atom.h:90
BALL::Options
Definition options.h:48
BALL::PLPScoring::getES
double getES()
BALL::PLPScoring::atom_types_
AtomTypes atom_types_
Definition PLPScoring.h:33
BALL::PLPScoring::PLPScoring
PLPScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::PLPScoring::setup
void setup()
BALL::PLPScoring::setAtomType
void setAtomType(Atom *atom, const String &type_name)
BALL::PLPScoring::setLigand
void setLigand(AtomContainer *sys)
BALL::PLPScoring::getAtomTypes
AtomTypes & getAtomTypes()
BALL::PLPScoring::PLPScoring
PLPScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL::ScoringFunction::ScoringFunction
ScoringFunction()
BALL::String
Definition string.h:57
BALL
Definition constants.h:13
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
scoringFunction.h