BALL::HydrogenBond Class Reference

#include <BALL/SCORING/COMPONENTS/hydrogenBond.h>

Inheritance diagram for BALL::HydrogenBond:
BALL::ScoringComponent

List of all members.

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 HydrogenBondoperator= (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 *, boolalready_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 *, Sizefresno_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 HashMap<const Atom*, Size>& BALL::HydrogenBond::getFresnoTypes ( )
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

std::vector< std::pair<const Atom*, const Atom*> > BALL::HydrogenBond::possible_hydrogen_bonds_ [private]