BALL::HydrogenBond Class Reference
#include <BALL/SCORING/COMPONENTS/hydrogenBond.h>
Inheritance diagram for BALL::HydrogenBond:
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}
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] |
double BALL::HydrogenBond::factor_ [private] |
HashMap<const Atom*, Size> BALL::HydrogenBond::fresno_types [private] |
double BALL::HydrogenBond::ideal_hbond_angle_ [private] |
std::vector< std::pair<const Atom*, const Atom*> > BALL::HydrogenBond::possible_hydrogen_bonds_ [private] |