BALL 1.5.0
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Public Member Functions | List of all members

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

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

Public Member Functions

 AmberEvaluation () throw ()
 
 AmberEvaluation (AmberFF &ff) throw ()
 
 AmberEvaluation (AmberFF &ff, Options &option) throw ()
 
virtual ~AmberEvaluation () throw ()
 
void setForceField (ForceField &ff) throw ()
 
void setOptions (const Options &options) throw ()
 
ForceFieldgetForceField () throw ()
 
const ForceFieldgetForceField () const throw ()
 
OptionsgetOptions () throw ()
 
const OptionsgetOptions () const throw ()
 
- Public Member Functions inherited from BALL::ForceFieldEvaluation
 ForceFieldEvaluation () throw ()
 Default constructor.
 
 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 ()
 

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

◆ AmberEvaluation() [1/3]

BALL::AmberEvaluation::AmberEvaluation ( )
throw (
)

◆ AmberEvaluation() [2/3]

BALL::AmberEvaluation::AmberEvaluation ( AmberFF ff)
throw (
)

◆ AmberEvaluation() [3/3]

BALL::AmberEvaluation::AmberEvaluation ( AmberFF ff,
Options option 
)
throw (
)

◆ ~AmberEvaluation()

virtual BALL::AmberEvaluation::~AmberEvaluation ( )
throw (
)
virtual

Member Function Documentation

◆ getForceField() [1/2]

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

◆ getForceField() [2/2]

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

◆ getOptions() [1/2]

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

◆ getOptions() [2/2]

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

◆ setForceField()

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

Operations

◆ setOptions()

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