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4 #ifndef BALL_SCORING_COMPONENTS_HYDROGENBONDSLICK_H
5 #define BALL_SCORING_COMPONENTS_HYDROGENBONDSLICK_H
135 virtual void clear();
153 virtual bool setup();
160 void update(
const vector<std::pair<Atom*, Atom*> >& );
176 std::vector< std::pair<const Atom*, const Atom*> > possible_hydrogen_bonds_;
193 double h_bond_distance_lower_;
197 double h_bond_distance_upper_;
201 double h_bond_angle_lower_;
205 double h_bond_angle_upper_;
209 double ideal_hbond_length_;
213 double ideal_hbond_angle_;
224 #endif // BALL_SCORING_COMPONENTS_HYDROGENBONDSLICK_H
static const char * VERBOSITY
static const char * HB_DIST_UPPER
HashMap class based on the STL map (containing serveral convenience functions)
static const char * HB_DIST_LOWER
static const float HB_IDEAL_ANGLE
static const float HB_ANG_LOWER
bool operator==(const HydrogenBondSlick &fhb) const
static const float HB_DIST_UPPER
const HydrogenBondSlick & operator=(const HydrogenBondSlick &fhb)
static const Size VERBOSITY
static const float HB_ANG_UPPER
virtual ~HydrogenBondSlick()
static const float HB_IDEAL_LENGTH
static const char * HB_IDEAL_ANGLE
static const float HB_DIST_LOWER
#define BALL_CREATE(name)
virtual double updateScore()
static const char * HB_IDEAL_LENGTH
static const char * HB_ANG_UPPER
void update(const vector< std::pair< Atom *, Atom * > > &)
static const char * HB_ANG_LOWER