BALL  1.5.0
Classes | Public Member Functions | List of all members
BALL::MMFF94OutOfPlaneBend Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94OutOfPlaneBend.h>

Inheritance diagram for BALL::MMFF94OutOfPlaneBend:
BALL::ForceFieldComponent BALL::ScoringComponent

Classes

struct  OutOfPlaneBend
 

Public Member Functions

 MMFF94OutOfPlaneBend ()
 Default constructor. More...
 
 MMFF94OutOfPlaneBend (ForceField &force_field)
 Constructor. More...
 
 MMFF94OutOfPlaneBend (const MMFF94OutOfPlaneBend &to_copy)
 Copy constructor. More...
 
virtual ~MMFF94OutOfPlaneBend ()
 Destructor. More...
 
virtual bool setup ()
 
virtual double updateEnergy ()
 Calculates and returns the component's energy. More...
 
virtual void updateForces ()
 Calculates and returns the component's forces. More...
 
const vector< OutOfPlaneBend > & getOutOfPlaneBends () const
 
void AddDV3_ (Vector3 &f3, const TVector3< double > d3)
 
- Public Member Functions inherited from BALL::ForceFieldComponent
 ForceFieldComponent ()
 
 ForceFieldComponent (ForceField &force_field)
 
 ForceFieldComponent (const ForceFieldComponent &force_field_component)
 
virtual ~ForceFieldComponent ()
 
ForceFieldgetForceField () const
 
void setForceField (ForceField &force_field)
 
void setName (const String &name)
 
String getName () const
 
bool isEnabled () const
 
void setEnabled (bool state)
 
virtual double getEnergy () const
 
virtual void update ()
 
double updateScore ()
 
- Public Member Functions inherited from BALL::ScoringComponent
 ScoringComponent ()
 
 ScoringComponent (const ScoringComponent &sc)
 
 ScoringComponent (ScoringFunction &sf)
 
void selectBaseFunction (String function)
 
virtual ~ScoringComponent ()
 
virtual void clear ()
 
virtual void setupLigand ()
 
ScoringFunctiongetScoringFunction () const
 
void setScoringFunction (ScoringFunction &sf)
 
String getName () const
 
void setName (const String &name)
 
const StringgetTypeName ()
 
double getRawScore () const
 
double getScaledScore () const
 
virtual void update (const vector< std::pair< Atom *, Atom * > > &pair_vector)
 
virtual void setLigandIntraMolecular (bool b)
 
bool isLigandIntraMolecular ()
 
bool isGridable ()
 
bool isAtomPairwise ()
 
void setCoefficient (const double &coeff)
 
const doublegetCoefficient ()
 
void setNormalizationParameters (double stddev, double mean)
 
void getNormalizationParameters (double &stddev, double &mean)
 
bool isEnabled ()
 
void enable ()
 
void disable ()
 

Additional Inherited Members

- Protected Member Functions inherited from BALL::ScoringComponent
double scaleScore (double score) const
 
- Protected Attributes inherited from BALL::ForceFieldComponent
ForceFieldforce_field_
 
double energy_
 
- Protected Attributes inherited from BALL::ScoringComponent
bool ligand_intra_molecular_
 
bool gridable_
 
bool atom_pairwise_
 
ScoringFunctionscoring_function_
 
ScoringBaseFunctionbase_function_
 
double score_
 
double coefficient_
 
double stddev_
 
double mean_
 
bool enabled_
 
String type_name_
 

Detailed Description

MMFF94 Out of plane component

Definition at line 27 of file MMFF94OutOfPlaneBend.h.

Constructor & Destructor Documentation

◆ MMFF94OutOfPlaneBend() [1/3]

BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend ( )

Default constructor.

◆ MMFF94OutOfPlaneBend() [2/3]

BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend ( ForceField force_field)

Constructor.

◆ MMFF94OutOfPlaneBend() [3/3]

BALL::MMFF94OutOfPlaneBend::MMFF94OutOfPlaneBend ( const MMFF94OutOfPlaneBend to_copy)

Copy constructor.

◆ ~MMFF94OutOfPlaneBend()

virtual BALL::MMFF94OutOfPlaneBend::~MMFF94OutOfPlaneBend ( )
virtual

Destructor.

Member Function Documentation

◆ AddDV3_()

void BALL::MMFF94OutOfPlaneBend::AddDV3_ ( Vector3 f3,
const TVector3< double d3 
)
inline

◆ getOutOfPlaneBends()

const vector<OutOfPlaneBend>& BALL::MMFF94OutOfPlaneBend::getOutOfPlaneBends ( ) const
inline

Definition at line 69 of file MMFF94OutOfPlaneBend.h.

◆ setup()

virtual bool BALL::MMFF94OutOfPlaneBend::setup ( )
virtual

Setup method.

Exceptions
BALL::Exception::TooManyErrors

Reimplemented from BALL::ForceFieldComponent.

◆ updateEnergy()

virtual double BALL::MMFF94OutOfPlaneBend::updateEnergy ( )
virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

◆ updateForces()

virtual void BALL::MMFF94OutOfPlaneBend::updateForces ( )
virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.