BALL  1.4.1
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Classes | Private Attributes
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}

Definition at line 17 of file hydrogenBond.h.


Constructor & Destructor Documentation

Default constructor.

Constructor.

Constructor.

Copy constructor

virtual BALL::HydrogenBond::~HydrogenBond ( ) [virtual]

Destructor.


Member Function Documentation

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

Definition at line 186 of file hydrogenBond.h.

Definition at line 190 of file hydrogenBond.h.

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.

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.

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