BALL::HydrogenBond Class Reference
#include <BALL/SCORING/COMPONENTS/hydrogenBond.h>
Classes | |
| struct | Default |
| struct | Option |
Public Member Functions | |
Constructors and Destructors | |
| HydrogenBond () | |
| HydrogenBond (ScoringFunction &sf) | |
| HydrogenBond (ScoringComponent &sc) | |
| HydrogenBond (const HydrogenBond &fhb) | |
| virtual | ~HydrogenBond () |
Assignment | |
| const HydrogenBond & | operator= (const HydrogenBond &fhb) |
| virtual void | clear () |
Predicates. | |
| bool | operator== (const HydrogenBond &fhb) const |
Setup Methods | |
| virtual bool | setup () |
Accessors | |
| virtual double | calculateScore () |
| const HashMap< const Atom *, Size > & | getFresnoTypes () |
Private Attributes | |
| std::vector< std::pair< const Atom *, const Atom * > > | possible_hydrogen_bonds_ |
| HashMap< const Atom *, bool > | already_used_ |
| double | factor_ |
| double | h_bond_distance_lower_ |
| double | h_bond_distance_upper_ |
| double | h_bond_angle_lower_ |
| double | h_bond_angle_upper_ |
| double | ideal_hbond_length_ |
| double | ideal_hbond_angle_ |
| HashMap< const Atom *, Size > | fresno_types |
Detailed Description
Fresno Hydrogen Bond component. { Definition:} {BALL/SCORING/COMPONENTS/hydrogenBond.h}
Definition at line 17 of file hydrogenBond.h.
Constructor & Destructor Documentation
| BALL::HydrogenBond::HydrogenBond | ( | ) |
Default constructor.
| BALL::HydrogenBond::HydrogenBond | ( | ScoringFunction & | sf | ) |
Constructor.
| BALL::HydrogenBond::HydrogenBond | ( | ScoringComponent & | sc | ) |
Constructor.
| BALL::HydrogenBond::HydrogenBond | ( | const HydrogenBond & | fhb | ) |
Copy constructor
| virtual BALL::HydrogenBond::~HydrogenBond | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual double BALL::HydrogenBond::calculateScore | ( | ) | [virtual] |
Reimplemented from BALL::ScoringComponent.
| virtual void BALL::HydrogenBond::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::ScoringComponent.
| const HydrogenBond& BALL::HydrogenBond::operator= | ( | const HydrogenBond & | fhb | ) |
Assignment.
| bool BALL::HydrogenBond::operator== | ( | const HydrogenBond & | fhb | ) | const |
| virtual bool BALL::HydrogenBond::setup | ( | ) | [virtual] |
Setup method.
Reimplemented from BALL::ScoringComponent.
Member Data Documentation
HashMap<const Atom*, bool> BALL::HydrogenBond::already_used_ [private] |
Definition at line 186 of file hydrogenBond.h.
double BALL::HydrogenBond::factor_ [private] |
Definition at line 190 of file hydrogenBond.h.
HashMap<const Atom*, Size> BALL::HydrogenBond::fresno_types [private] |
Definition at line 218 of file hydrogenBond.h.
Definition at line 202 of file hydrogenBond.h.
Definition at line 206 of file hydrogenBond.h.
Definition at line 194 of file hydrogenBond.h.
Definition at line 198 of file hydrogenBond.h.
double BALL::HydrogenBond::ideal_hbond_angle_ [private] |
Definition at line 214 of file hydrogenBond.h.
Definition at line 210 of file hydrogenBond.h.
std::vector< std::pair<const Atom*, const Atom*> > BALL::HydrogenBond::possible_hydrogen_bonds_ [private] |
Definition at line 177 of file hydrogenBond.h.
