24 #ifndef BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
25 #define BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
75 virtual bool setup(
Options& options);
80 void update(
const vector<std::pair<Atom*, Atom*> >& );
82 virtual double updateScore();
89 std::vector< std::pair<const CHPI::AromaticRing*, const CHPI::AromaticRing*> > possible_interactions_;
91 std::vector<CHPI::AromaticRing*> receptor_rings_;
93 std::vector<CHPI::AromaticRing*> ligand_rings_;
95 float f2f_plane_distance_lower_;
96 float f2f_plane_distance_upper_;
97 float f2f_lateral_displacemant_lower_;
98 float f2f_lateral_displacemant_upper_;
99 float f2e_center_distance_lower_;
100 float f2e_center_distance_upper_;
103 float angle_tolerance_;
105 float distance_cutoff_;
109 float scoring_tolerance_;
119 #endif // BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
static const float F2F_LATERAL_DISPLACEMENT_UPPER
static const String F2F_LATERAL_DISPLACEMENT_UPPER
static const String F2F_PLANE_DISTANCE_UPPER
static const float F2F_PLANE_DISTANCE_UPPER
static const String VERBOSITY
static const Size VERBOSITY
static const float SCORING_TOLERANCE
static const float F2E_CENTER_DISTANCE_UPPER
static const float F2F_LATERAL_DISPLACEMENT_LOWER
static const String F2E_CENTER_DISTANCE_UPPER
static const String F2E_CENTER_DISTANCE_LOWER
static const float F2F_PLANE_DISTANCE_LOWER
static const float F2E_CENTER_DISTANCE_LOWER
-*- Mode: C++; tab-width: 2; -*-
This processor provides methods for detection and assignment of aromaticity.
static const String SCORING_TOLERANCE
static const String F2F_PLANE_DISTANCE_LOWER
static const String F2F_LATERAL_DISPLACEMENT_LOWER