4#ifndef BALL_SCORING_COMPONENTS_CHPISLICK_H
5#define BALL_SCORING_COMPONENTS_CHPISLICK_H
54 void dump(std::ostream& s = std::cout)
const
60 std::vector<Atom*> ring_atoms_;
73 void computeNormalVector_()
127 void dump(std::ostream& s = std::cout)
const
264 void update(
const vector<std::pair<Atom*, Atom*> >&);
279 std::vector< std::pair<const AromaticRing*, const CHGroup*> > possible_interactions_;
282 std::vector<CHGroup> all_CH_groups_;
285 std::vector<AromaticRing> all_aromatic_rings_;
288 float CX_distance_upper_;
291 float CHX_angle_lower_;
294 float HX_projected_distance_lower_;
297 float HX_projected_distance_upper_;
301 float distance_tolerance_;
302 float angle_tolerance_;
313 bool write_interactions_file_;
BALL_EXPORT AtomList atoms(const AtomContainer &fragment, const String &expression=String())
BALL_EXPORT bool operator==(const String &s1, const String &s2)
CHPISlick(const CHPISlick &chpi)
void update(const vector< std::pair< Atom *, Atom * > > &)
CHPISlick(ScoringFunction &sf)
virtual double updateScore()
const std::vector< Atom * > & getRing() const
const Vector3 & getCentre() const
const Vector3 & getNormalVector() const
void setRing(const std::vector< Atom * > &atoms)
AromaticRing(const std::vector< Atom * > &atoms)
void dump(std::ostream &s=std::cout) const
AromaticRing(const AromaticRing &aromatic_ring)
CHGroup(const CHGroup &CH_groups)
CHGroup(const Atom *C_atom, const Atom *H_atom)
void dump(std::ostream &s=std::cout) const
void setAtoms(const Atom *C_atom, const Atom *H_atom)
void setCAtom(const Atom *C_atom)
void setHAtom(const Atom *H_atom)
const Atom * getCAtom() const
const Atom * getHAtom() const
static const String HX_PROJECTED_DISTANCE_LOWER
static const String ANGLE_TOLERANCE
static const String CREATE_INTERACTION_FILE
static const String LIMIT
static const String VERBOSITY
static const String CHX_ANGLE_LOWER
static const String CX_DISTANCE_UPPER
static const String DISTANCE_TOLERANCE
static const String HX_PROJECTED_DISTANCE_UPPER
static const bool CREATE_INTERACTION_FILE
static const float CHX_ANGLE_LOWER
static const Size VERBOSITY
static const float ANGLE_TOLERANCE
static const float HX_PROJECTED_DISTANCE_LOWER
static const float DISTANCE_TOLERANCE
static const float CX_DISTANCE_UPPER
static const float HX_PROJECTED_DISTANCE_UPPER