6 #ifndef BALL_SCORING_COMPONENTS_CHPI_H
7 #define BALL_SCORING_COMPONENTS_CHPI_H
47 const std::vector<Atom*>&
getRing()
const;
50 void dump(std::ostream& s = std::cout)
const;
57 std::vector<Atom*> ring_atoms_;
66 void computeCentre_();
69 void computeNormalVector_();
110 void dump(std::ostream& s = std::cout)
const;
231 void update(
const vector<std::pair<Atom*, Atom*> >&);
245 void calculatePossibleInteractions();
254 std::vector<std::pair<const AromaticRing*, const CHGroup*> > possible_interactions_;
257 std::vector<CHGroup*> ligand_CH_groups_;
260 std::vector<AromaticRing*> receptor_aromatic_rings_;
263 std::vector<CHGroup*> receptor_CH_groups_;
266 std::vector<AromaticRing*> ligand_aromatic_rings_;
269 float CX_distance_upper_;
272 float CHX_angle_lower_;
275 float HX_projected_distance_lower_;
278 float HX_projected_distance_upper_;
282 float distance_tolerance_;
283 float angle_tolerance_;
294 bool write_interactions_file_;
299 float distance_cutoff_;
BALL_EXPORT AtomList atoms(const AtomContainer &fragment, const String &expression=String())
BALL_EXPORT bool operator==(const String &s1, const String &s2)
This processor provides methods for detection and assignment of aromaticity.
virtual double updateScore()
void update(const vector< std::pair< Atom *, Atom * > > &)
CHPI(ScoringFunction &sf)
void dump(std::ostream &s=std::cout) const
const Vector3 & getNormalVector() const
void setRing(const std::vector< Atom * > &atoms)
AromaticRing(const std::vector< Atom * > &atoms)
const Vector3 & getCentre() const
AromaticRing(const AromaticRing &aromatic_ring)
const std::vector< Atom * > & getRing() const
const Atom * getHAtom() const
void setHAtom(const Atom *H_atom)
CHGroup(const CHGroup &CH_groups)
const Atom * getCAtom() const
void setAtoms(const Atom *C_atom, const Atom *H_atom)
CHGroup(const Atom *C_atom, const Atom *H_atom)
void setCAtom(const Atom *C_atom)
void dump(std::ostream &s=std::cout) const
static const String ANGLE_TOLERANCE
static const String LIMIT
static const String CREATE_INTERACTION_FILE
static const String HX_PROJECTED_DISTANCE_LOWER
static const String CX_DISTANCE_UPPER
static const String HX_PROJECTED_DISTANCE_UPPER
static const String VERBOSITY
static const String DISTANCE_TOLERANCE
static const String CHX_ANGLE_LOWER
static const float ANGLE_TOLERANCE
static const float HX_PROJECTED_DISTANCE_UPPER
static const Size VERBOSITY
static const bool CREATE_INTERACTION_FILE
static const float DISTANCE_TOLERANCE
static const float CHX_ANGLE_LOWER
static const float CX_DISTANCE_UPPER
static const float HX_PROJECTED_DISTANCE_LOWER