BALL  1.4.1
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Public Member Functions | List of all members
BALL::AmberEvaluation Class Reference

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

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

Public Member Functions

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

Additional Inherited Members

- Protected Attributes inherited from BALL::ForceFieldEvaluation
ForceFieldff_
Options options_
bool delete_force_field_

Detailed Description

A class for energetic evaluators of docking results using an AMBER force field as scoring function.

Definition at line 26 of file amberEvaluation.h.

Constructor & Destructor Documentation

BALL::AmberEvaluation::AmberEvaluation ( )
BALL::AmberEvaluation::AmberEvaluation ( AmberFF ff)
BALL::AmberEvaluation::AmberEvaluation ( AmberFF ff,
Options option 
)
virtual BALL::AmberEvaluation::~AmberEvaluation ( )
virtual

Member Function Documentation

ForceField& BALL::AmberEvaluation::getForceField ( )

Reimplemented from BALL::ForceFieldEvaluation.

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

Reimplemented from BALL::ForceFieldEvaluation.

Options& BALL::AmberEvaluation::getOptions ( )

Reimplemented from BALL::ForceFieldEvaluation.

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

Reimplemented from BALL::ForceFieldEvaluation.

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

Operations

Reimplemented from BALL::ForceFieldEvaluation.

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

Reimplemented from BALL::ForceFieldEvaluation.