rxdock::ChromDihedralElement Class Reference

Inheritance diagram for rxdock::ChromDihedralElement:

Public Member Functions
RBTDLL_EXPORT	ChromDihedralElement (BondPtr spBond, AtomList tetheredAtoms, double stepSize, ChromElement::eMode mode=ChromElement::FREE, double maxDihedral=0.0)
virtual void	Reset ()
virtual void	Randomise ()
virtual void	Mutate (double relStepSize)
virtual void	SyncFromModel ()
virtual void	SyncToModel ()
virtual ChromElement *	clone () const
virtual int	GetLength () const
virtual int	GetXOverLength () const
virtual void	GetVector (std::vector< double > &v) const
virtual void	GetVector (XOverList &v) const
virtual void	SetVector (const std::vector< double > &v, int &i)
virtual void	SetVector (const XOverList &v, int &i)
virtual void	GetStepVector (std::vector< double > &v) const
virtual double	CompareVector (const std::vector< double > &v, int &i) const
virtual void	Print (std::ostream &s) const
Public Member Functions inherited from rxdock::ChromElement
virtual void	Reset ()=0
virtual void	Randomise ()=0
virtual void	Mutate (double relStepSize)=0
virtual void	SyncFromModel ()=0
virtual void	SyncToModel ()=0
virtual ChromElement *	clone () const =0
virtual int	GetLength () const =0
virtual int	GetXOverLength () const =0
virtual void	GetVector (std::vector< double > &v) const =0
virtual void	GetVector (XOverList &v) const =0
virtual void	SetVector (const std::vector< double > &v, int &i)=0
virtual void	SetVector (const XOverList &v, int &i)=0
virtual void	GetStepVector (std::vector< double > &v) const =0
virtual double	CompareVector (const std::vector< double > &v, int &i) const =0
virtual void	Add (ChromElement *pChromElement)
virtual void	Print (std::ostream &s) const
Rand &	GetRand () const
void	CauchyMutate (double mean, double variance)
RBTDLL_EXPORT double	Compare (const ChromElement &c) const
bool	Equals (const ChromElement &c, double threshold) const
void	SetVector (const std::vector< double > &v)
void	SetVector (const XOverList &v)

Static Public Member Functions
static double	StandardisedValue (double dihedralAngle)
Static Public Member Functions inherited from rxdock::ChromElement
static RBTDLL_EXPORT double &	GetThreshold ()
static eMode	StrToMode (const std::string &modeStr)
static std::string RBTDLL_EXPORT	ModeToStr (eMode mode)

Static Public Attributes
static const std::string	_CT = "ChromDihedralElement"
Static Public Attributes inherited from rxdock::ChromElement
static const std::string	_CT = "ChromElement"
static double	_THRESHOLD = 1E-4

Protected Member Functions
	ChromDihedralElement (ChromDihedralRefDataPtr spRefData, double value)
void	CorrectTetheredDihedral ()
Protected Member Functions inherited from rxdock::ChromElement
RBTDLL_EXPORT	ChromElement (const ChromElement &c)
RBTDLL_EXPORT ChromElement &	operator= (const ChromElement &c)
bool	VectorOK (const std::vector< double > &v, unsigned int i) const
bool	VectorOK (const XOverList &v, unsigned int i) const

Additional Inherited Members
Public Types inherited from rxdock::ChromElement
enum	eMode { FIXED = 0 , TETHERED = 1 , FREE = 2 }

Member Function Documentation

clone()

ChromElement * ChromDihedralElement::clone ( ) const

virtual

Implements rxdock::ChromElement.

CompareVector()

double ChromDihedralElement::CompareVector ( const std::vector< double > &  v, int &  i  ) const

virtual

Implements rxdock::ChromElement.

GetLength()

virtual int rxdock::ChromDihedralElement::GetLength ( ) const

inlinevirtual

Implements rxdock::ChromElement.

GetStepVector()

void ChromDihedralElement::GetStepVector ( std::vector< double > &  v ) const

virtual

Implements rxdock::ChromElement.

GetVector() [1/2]

void ChromDihedralElement::GetVector ( std::vector< double > &  v ) const

virtual

Implements rxdock::ChromElement.

GetVector() [2/2]

void ChromDihedralElement::GetVector ( XOverList &  v ) const

virtual

Implements rxdock::ChromElement.

GetXOverLength()

virtual int rxdock::ChromDihedralElement::GetXOverLength ( ) const

inlinevirtual

Implements rxdock::ChromElement.

Mutate()

void ChromDihedralElement::Mutate ( double  relStepSize )

virtual

Implements rxdock::ChromElement.

Print()

void ChromDihedralElement::Print ( std::ostream &  s ) const

virtual

Reimplemented from rxdock::ChromElement.

Randomise()

void ChromDihedralElement::Randomise ( )

virtual

Implements rxdock::ChromElement.

Reset()

void ChromDihedralElement::Reset ( )

virtual

Implements rxdock::ChromElement.

SetVector() [1/2]

void ChromDihedralElement::SetVector ( const std::vector< double > &  v, int &  i  )

virtual

Implements rxdock::ChromElement.

SetVector() [2/2]

void ChromDihedralElement::SetVector ( const XOverList &  v, int &  i  )

virtual

Implements rxdock::ChromElement.

SyncFromModel()

void ChromDihedralElement::SyncFromModel ( )

virtual

Implements rxdock::ChromElement.

SyncToModel()

void ChromDihedralElement::SyncToModel ( )

virtual

Implements rxdock::ChromElement.

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The documentation for this class was generated from the following files:

• ChromDihedralElement.h
• ChromDihedralElement.cxx