6 #ifndef BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
7 #define BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
57 virtual bool setup(
Options& options);
62 void update(
const vector<std::pair<Atom*, Atom*> >& );
64 virtual double updateScore();
71 std::vector< std::pair<const CHPI::AromaticRing*, const CHPI::AromaticRing*> > possible_interactions_;
73 std::vector<CHPI::AromaticRing*> receptor_rings_;
75 std::vector<CHPI::AromaticRing*> ligand_rings_;
77 float f2f_plane_distance_lower_;
78 float f2f_plane_distance_upper_;
79 float f2f_lateral_displacemant_lower_;
80 float f2f_lateral_displacemant_upper_;
81 float f2e_center_distance_lower_;
82 float f2e_center_distance_upper_;
85 float angle_tolerance_;
87 float distance_cutoff_;
91 float scoring_tolerance_;
101 #endif // BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H