BALL 1.5.0
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rescoring3D.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_FUNCTIONS_RESCORING3D_H
7#define BALL_SCORING_FUNCTIONS_RESCORING3D_H
8
11
12
13namespace BALL
14{
16 {
17 public:
18
19 Rescoring3D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
20
21 std::list<std::pair<String, RegularData3D*> > generateRegularData3DGrids();
22
23
24 protected:
25
26 void setup_();
27
28 void generateScoreContributions_(Molecule* mol, std::vector<std::vector<double> >* matrix, std::vector<double>* v);
29
31 virtual void generateAtomScoreContributions_(const Atom* atom, std::vector<double>& contributions);
32
38
40 std::vector<String> reg3D_grid_names_;
41
42 };
43}
44#endif
Rescoring3D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
std::list< std::pair< String, RegularData3D * > > generateRegularData3DGrids()
std::vector< String > reg3D_grid_names_
Definition rescoring3D.h:40
virtual void generateAtomScoreContributions_(const Atom *atom, std::vector< double > &contributions)
void generateScoreContributions_(Molecule *mol, std::vector< std::vector< double > > *matrix, std::vector< double > *v)
#define BALL_EXPORT