BALL  1.4.1
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Classes | Private Attributes | List of all members
BALL::HydrogenBond Class Reference

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

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

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 ()
- Public Member Functions inherited from BALL::ScoringComponent
 ScoringComponent ()
 ScoringComponent (const ScoringComponent &sc)
 ScoringComponent (ScoringFunction &sf)
virtual ~ScoringComponent ()
ScoringFunctiongetScoringFunction () 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 *, 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

Additional Inherited Members

- Protected Attributes inherited from BALL::ScoringComponent
ScoringFunctionscoring_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.