4 #ifndef BALL_SCORING_COMPONENTS_HYDROGENBONDSLICK_H 5 #define BALL_SCORING_COMPONENTS_HYDROGENBONDSLICK_H 115 HydrogenBondSlick(const HydrogenBondSlick& fhb)
120 virtual ~HydrogenBondSlick()
130 const HydrogenBondSlick& operator = (const HydrogenBondSlick& fhb)
135 virtual
void clear();
142 bool operator == (const HydrogenBondSlick& fhb) const
153 virtual
bool setup();
160 void update(const vector<
std::pair<
Atom*, Atom*> >& pair_vector);
176 std::vector<
std::pair<const Atom*, const Atom*> > possible_hydrogen_bonds_;
185 HashMap<const Atom*,
bool> already_used_;
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 float HB_DIST_LOWER
#define BALL_CREATE(name)
static const float HB_IDEAL_LENGTH
static const char * HB_IDEAL_LENGTH
static const char * HB_IDEAL_ANGLE
static const float HB_DIST_UPPER
static const float HB_ANG_LOWER
static const char * HB_ANG_UPPER
virtual double updateScore()
static const char * VERBOSITY
static const char * HB_DIST_LOWER
-*- Mode: C++; tab-width: 2; -*-
static const Size VERBOSITY
static const char * HB_DIST_UPPER
static const float HB_ANG_UPPER
void update(const vector< std::pair< Atom *, Atom *> > &pair_vector)
static const float HB_IDEAL_ANGLE
HashMap class based on the STL map (containing serveral convenience functions)
static const char * HB_ANG_LOWER