24 #ifndef BALL_SCORING_COMPONENTS_HYDROGENBOND_H
25 #define BALL_SCORING_COMPONENTS_HYDROGENBOND_H
169 virtual
bool setup();
175 void enableChargeEvaluation(
bool b);
182 virtual
double updateScore();
186 void update(const vector<std::pair<
Atom*, Atom*> >& pair_vector);
195 std::vector< std::pair<const Atom*, const Atom*> > possible_hydrogen_bonds_;
199 double h_bond_distance_lower_;
201 double h_bond_distance_upper_;
203 double h_bond_angle_lower_;
205 double h_bond_angle_upper_;
209 double ideal_hbond_length_;
213 double ideal_hbond_angle_;
217 Size getType(Atom* atom);
224 bool charge_evaluation_enabled_;
228 #endif // BALL_SCORING_COMPONENTS_HYDROGENBOND_H
static const float HB_ANG_UPPER
static const char * HB_IDEAL_ANGLE
static const float HB_DIST_UPPER
static const char * HB_DIST_LOWER
static const Size VERBOSITY
static const char * VERBOSITY
static const char * HB_IDEAL_LENGTH
static const float HB_IDEAL_ANGLE
static const char * HB_ANG_LOWER
static const float HB_DIST_LOWER
static const char * HB_ANG_UPPER
static const float HB_ANG_LOWER
static const float HB_IDEAL_LENGTH
static const char * HB_DIST_UPPER