BALL  1.4.1
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Public Member Functions | Protected Attributes | List of all members
BALL::ForceFieldEvaluation Class Reference

#include <BALL/STRUCTURE/DOCKING/forceFieldEvaluation.h>

Inheritance diagram for BALL::ForceFieldEvaluation:
BALL::EnergeticEvaluation BALL::AmberEvaluation

Public Member Functions

 ForceFieldEvaluation ()
 Default constructor.
 ForceFieldEvaluation (ForceField &ff)
virtual ~ForceFieldEvaluation ()
void setForceField (ForceField &ff)
void setOptions (const Options &options)
ForceFieldgetForceField ()
const ForceFieldgetForceField () const
OptionsgetOptions ()
const OptionsgetOptions () const
virtual std::vector
< ConformationSet::Conformation
operator() (ConformationSet &conformations) throw (Exception::TooManyErrors)
- Public Member Functions inherited from BALL::EnergeticEvaluation
 EnergeticEvaluation ()
virtual ~EnergeticEvaluation ()

Protected Attributes

ForceFieldff_
Options options_
bool delete_force_field_

Detailed Description

Base class for energetic evaluators of docking results using a force field as scoring function.

Definition at line 21 of file forceFieldEvaluation.h.

Constructor & Destructor Documentation

BALL::ForceFieldEvaluation::ForceFieldEvaluation ( )

Default constructor.

BALL::ForceFieldEvaluation::ForceFieldEvaluation ( ForceField ff)
virtual BALL::ForceFieldEvaluation::~ForceFieldEvaluation ( )
virtual

Member Function Documentation

ForceField& BALL::ForceFieldEvaluation::getForceField ( )

Reimplemented in BALL::AmberEvaluation.

const ForceField& BALL::ForceFieldEvaluation::getForceField ( ) const

Reimplemented in BALL::AmberEvaluation.

Options& BALL::ForceFieldEvaluation::getOptions ( )

Reimplemented in BALL::AmberEvaluation.

const Options& BALL::ForceFieldEvaluation::getOptions ( ) const

Reimplemented in BALL::AmberEvaluation.

virtual std::vector<ConformationSet::Conformation> BALL::ForceFieldEvaluation::operator() ( ConformationSet conformations) throw (Exception::TooManyErrors)
virtual

Operations

Reimplemented from BALL::EnergeticEvaluation.

void BALL::ForceFieldEvaluation::setForceField ( ForceField ff)

Operations

Reimplemented in BALL::AmberEvaluation.

void BALL::ForceFieldEvaluation::setOptions ( const Options options)

Reimplemented in BALL::AmberEvaluation.

Member Data Documentation

bool BALL::ForceFieldEvaluation::delete_force_field_
protected

Definition at line 71 of file forceFieldEvaluation.h.

ForceField* BALL::ForceFieldEvaluation::ff_
protected

Definition at line 69 of file forceFieldEvaluation.h.

Options BALL::ForceFieldEvaluation::options_
protected

Definition at line 70 of file forceFieldEvaluation.h.