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rescoring3D.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_FUNCTIONS_RESCORING3D_H
#define BALL_SCORING_FUNCTIONS_RESCORING3D_H
#include <BALL/SCORING/FUNCTIONS/rescoring.h>
#include <BALL/DATATYPE/regularData3D.h>
namespace BALL
{
class BALL_EXPORT Rescoring3D : public Rescoring
{
public:
Rescoring3D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
std::list<std::pair<String, RegularData3D*> > generateRegularData3DGrids();
protected:
void setup_();
void generateScoreContributions_(Molecule* mol, std::vector<std::vector<double> >* matrix, std::vector<double>* v);
virtual void generateAtomScoreContributions_(const Atom* atom, std::vector<double>& contributions);
Size sizeX_;
Size sizeY_;
Size sizeZ_;
double resolution_;
Vector3 origin_;
std::vector<String> reg3D_grid_names_;
};
}
#endif
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Atom
Definition atom.h:90
BALL::Molecule
Definition molecule.h:31
BALL::Options
Definition options.h:48
BALL::Rescoring3D::sizeZ_
Size sizeZ_
Definition rescoring3D.h:35
BALL::Rescoring3D::Rescoring3D
Rescoring3D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::Rescoring3D::generateRegularData3DGrids
std::list< std::pair< String, RegularData3D * > > generateRegularData3DGrids()
BALL::Rescoring3D::origin_
Vector3 origin_
Definition rescoring3D.h:37
BALL::Rescoring3D::reg3D_grid_names_
std::vector< String > reg3D_grid_names_
Definition rescoring3D.h:40
BALL::Rescoring3D::generateAtomScoreContributions_
virtual void generateAtomScoreContributions_(const Atom *atom, std::vector< double > &contributions)
BALL::Rescoring3D::sizeX_
Size sizeX_
Definition rescoring3D.h:33
BALL::Rescoring3D::generateScoreContributions_
void generateScoreContributions_(Molecule *mol, std::vector< std::vector< double > > *matrix, std::vector< double > *v)
BALL::Rescoring3D::resolution_
double resolution_
Definition rescoring3D.h:36
BALL::Rescoring3D::sizeY_
Size sizeY_
Definition rescoring3D.h:34
BALL::Rescoring3D::setup_
void setup_()
BALL::Rescoring::Rescoring
Rescoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::String
Definition string.h:57
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
regularData3D.h
rescoring.h