BALL 1.5.0
Loading...
Searching...
No Matches
Classes | List of all members
BALL::MMFF94Torsion Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94Torsion.h>

Inheritance diagram for BALL::MMFF94Torsion:
BALL::ForceFieldComponent BALL::ScoringComponent

Classes

struct  Torsion
 see MMFFTOR.PAR More...
 

Public Member Functions

Constructors and Destructors <br>
 MMFF94Torsion ()
 
 MMFF94Torsion (ForceField &force_field)
 
 MMFF94Torsion (const MMFF94Torsion &MMFF94_stretch)
 
virtual ~MMFF94Torsion ()
 
Setup Methods
virtual bool setup ()
 
- 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 ()
 

Accessors

vector< Torsiontorsions_
 
MMFF94TorsionParameters parameters_
 
virtual double updateEnergy ()
 
virtual void updateForces ()
 
Position getTorsionType (const vector< Atom * > &atoms) const
 
const vector< Torsion > & getTorsions () const
 
void AddDV3_ (Vector3 &f3, const TVector3< double > d3)
 
double getU_ (Position e)
 
double getV_ (Position e)
 
bool calculateHeuristic_ (const Atom &aj, const Atom &ak, double &v1, double &v2, double &v3)
 

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 bond stretch component

Definition at line 27 of file MMFF94Torsion.h.

Constructor & Destructor Documentation

◆ MMFF94Torsion() [1/3]

BALL::MMFF94Torsion::MMFF94Torsion ( )

Default constructor.

◆ MMFF94Torsion() [2/3]

BALL::MMFF94Torsion::MMFF94Torsion ( ForceField force_field)

Constructor.

◆ MMFF94Torsion() [3/3]

BALL::MMFF94Torsion::MMFF94Torsion ( const MMFF94Torsion MMFF94_stretch)

Copy constructor

◆ ~MMFF94Torsion()

virtual BALL::MMFF94Torsion::~MMFF94Torsion ( )
virtual

Destructor.

Member Function Documentation

◆ AddDV3_()

void BALL::MMFF94Torsion::AddDV3_ ( Vector3 f3,
const TVector3< double d3 
)
inlineprotected

◆ calculateHeuristic_()

bool BALL::MMFF94Torsion::calculateHeuristic_ ( const Atom aj,
const Atom ak,
double v1,
double v2,
double v3 
)
protected

◆ getTorsions()

const vector< Torsion > & BALL::MMFF94Torsion::getTorsions ( ) const
inline

Definition at line 106 of file MMFF94Torsion.h.

◆ getTorsionType()

Position BALL::MMFF94Torsion::getTorsionType ( const vector< Atom * > &  atoms) const

◆ getU_()

double BALL::MMFF94Torsion::getU_ ( Position  e)
protected

◆ getV_()

double BALL::MMFF94Torsion::getV_ ( Position  e)
protected

◆ setup()

virtual bool BALL::MMFF94Torsion::setup ( )
virtual

Setup method.

Exceptions
BALL::Exception::TooManyErrors

Reimplemented from BALL::ForceFieldComponent.

◆ updateEnergy()

virtual double BALL::MMFF94Torsion::updateEnergy ( )
virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

◆ updateForces()

virtual void BALL::MMFF94Torsion::updateForces ( )
virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

◆ parameters_

MMFF94TorsionParameters BALL::MMFF94Torsion::parameters_
protected

Definition at line 120 of file MMFF94Torsion.h.

◆ torsions_

vector<Torsion> BALL::MMFF94Torsion::torsions_
protected

Definition at line 119 of file MMFF94Torsion.h.