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 ()
Public Member Functions inherited from BALL::ScoringComponent
	ScoringComponent ()
	ScoringComponent (const ScoringComponent &sc)
	ScoringComponent (ScoringFunction &sf)
virtual	~ScoringComponent ()
ScoringFunction *	getScoringFunction () const
void	setScoringFunction (ScoringFunction &sf)
String	getName () const
void	setName (const String &name)
virtual double	getScore () const

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

Additional Inherited Members
Protected Attributes inherited from BALL::ScoringComponent
ScoringFunction *	scoring_function_
double	score_

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 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

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.

double BALL::HydrogenBond::h_bond_angle_lower_

private

Definition at line 202 of file hydrogenBond.h.

double BALL::HydrogenBond::h_bond_angle_upper_

private

Definition at line 206 of file hydrogenBond.h.

double BALL::HydrogenBond::h_bond_distance_lower_

private

Definition at line 194 of file hydrogenBond.h.

double BALL::HydrogenBond::h_bond_distance_upper_

private

Definition at line 198 of file hydrogenBond.h.

double BALL::HydrogenBond::ideal_hbond_angle_

private

Definition at line 214 of file hydrogenBond.h.

double BALL::HydrogenBond::ideal_hbond_length_

private

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.