BALL::ForceFieldEvaluation Class Reference

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

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

List of all members.

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)

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.


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