BALL 1.5.0
Public Member Functions | Protected Attributes | List of all members
BALL::ForceFieldEvaluation Class Reference

#include <BALL/SCORING/FUNCTIONS/forceFieldEvaluation.h>

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

Public Member Functions

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

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

◆ ForceFieldEvaluation() [1/2]

BALL::ForceFieldEvaluation::ForceFieldEvaluation ( )
throw (
)

Default constructor.

◆ ForceFieldEvaluation() [2/2]

BALL::ForceFieldEvaluation::ForceFieldEvaluation ( ForceField ff)
throw (
)

◆ ~ForceFieldEvaluation()

virtual BALL::ForceFieldEvaluation::~ForceFieldEvaluation ( )
throw (
)
virtual

Member Function Documentation

◆ getForceField() [1/2]

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

◆ getForceField() [2/2]

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

◆ getOptions() [1/2]

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

◆ getOptions() [2/2]

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

◆ operator()()

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

◆ setForceField()

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

Operations

◆ setOptions()

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

Member Data Documentation

◆ delete_force_field_

bool BALL::ForceFieldEvaluation::delete_force_field_
protected

Definition at line 70 of file forceFieldEvaluation.h.

◆ ff_

ForceField* BALL::ForceFieldEvaluation::ff_
protected

Definition at line 68 of file forceFieldEvaluation.h.

◆ options_

Options BALL::ForceFieldEvaluation::options_
protected

Definition at line 69 of file forceFieldEvaluation.h.