6 #ifndef BALL_SCORING_FUNCTIONS_RESCORING3D_H
7 #define BALL_SCORING_FUNCTIONS_RESCORING3D_H
Rescoring3D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
std::vector< String > reg3D_grid_names_
std::list< std::pair< String, RegularData3D * > > generateRegularData3DGrids()
virtual void generateAtomScoreContributions_(const Atom *atom, std::vector< double > &contributions)
void generateScoreContributions_(Molecule *mol, std::vector< std::vector< double > > *matrix, std::vector< double > *v)