24 #ifndef BALL_SCORING_COMPONENTS_CHPI_H
25 #define BALL_SCORING_COMPONENTS_CHPI_H
56 const Vector3& getCentre()
const;
59 const Vector3& getNormalVector()
const;
62 void setRing(
const std::vector<Atom*>& atoms);
65 const std::vector<Atom*>& getRing()
const;
68 void dump(std::ostream& s = std::cout)
const;
75 std::vector<Atom*> ring_atoms_;
84 void computeCentre_();
87 void computeNormalVector_();
108 void setCAtom(
const Atom* C_atom);
111 void setHAtom(
const Atom* H_atom);
114 void setAtoms(
const Atom* C_atom,
const Atom* H_atom);
128 void dump(std::ostream& s = std::cout)
const;
225 const CHPI& operator = (
const CHPI& chpi);
229 virtual void clear();
236 bool operator == (
const CHPI& chpi)
const;
245 virtual bool setup();
249 void update(
const vector<std::pair<Atom*, Atom*> >&);
254 virtual double updateScore();
263 void calculatePossibleInteractions();
272 std::vector<std::pair<const AromaticRing*, const CHGroup*> > possible_interactions_;
275 std::vector<CHGroup*> ligand_CH_groups_;
278 std::vector<AromaticRing*> receptor_aromatic_rings_;
281 std::vector<CHGroup*> receptor_CH_groups_;
284 std::vector<AromaticRing*> ligand_aromatic_rings_;
287 float CX_distance_upper_;
290 float CHX_angle_lower_;
293 float HX_projected_distance_lower_;
296 float HX_projected_distance_upper_;
300 float distance_tolerance_;
301 float angle_tolerance_;
312 bool write_interactions_file_;
317 float distance_cutoff_;
321 #endif // BALL_SCORING_COMPONENTS_CHPI_H
static const String CREATE_INTERACTION_FILE
static const float HX_PROJECTED_DISTANCE_LOWER
static const String HX_PROJECTED_DISTANCE_UPPER
static const Size VERBOSITY
static const String CX_DISTANCE_UPPER
static const String ANGLE_TOLERANCE
const Atom * getCAtom() const
BALL_EXPORT AtomList atoms(const AtomContainer &fragment, const String &expression=String())
static const bool CREATE_INTERACTION_FILE
static const float DISTANCE_TOLERANCE
static const String HX_PROJECTED_DISTANCE_LOWER
static const String DISTANCE_TOLERANCE
static const String CHX_ANGLE_LOWER
static const float HX_PROJECTED_DISTANCE_UPPER
-*- Mode: C++; tab-width: 2; -*-
static const String LIMIT
static const float ANGLE_TOLERANCE
This processor provides methods for detection and assignment of aromaticity.
static const String VERBOSITY
static const float CHX_ANGLE_LOWER
const Atom * getHAtom() const
static const float CX_DISTANCE_UPPER