RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
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Public Member Functions | Static Public Member Functions | Static Public Attributes | Protected Member Functions | List of all members
rxdock::ChromOccupancyElement Class Reference
Inheritance diagram for rxdock::ChromOccupancyElement:
rxdock::ChromElement

Public Member Functions

RBTDLL_EXPORT ChromOccupancyElement (Model *pModel, double stepSize, double threshold)
 
virtual void Reset ()
 
virtual void Randomise ()
 
virtual void Mutate (double relStepSize)
 
virtual void SyncFromModel ()
 
virtual void SyncToModel ()
 
virtual ChromElementclone () 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 ChromElementclone () 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
 
RandGetRand () 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 occupancy)
 
- 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 = "ChromOccupancyElement"
 
- Static Public Attributes inherited from rxdock::ChromElement
static const std::string _CT = "ChromElement"
 
static double _THRESHOLD = 1E-4
 

Protected Member Functions

 ChromOccupancyElement (ChromOccupancyRefDataPtr spRefData, double value)
 
- Protected Member Functions inherited from rxdock::ChromElement
RBTDLL_EXPORT ChromElement (const ChromElement &c)
 
RBTDLL_EXPORT ChromElementoperator= (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 * ChromOccupancyElement::clone ( ) const
virtual

Implements rxdock::ChromElement.

◆ CompareVector()

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

Implements rxdock::ChromElement.

◆ GetLength()

virtual int rxdock::ChromOccupancyElement::GetLength ( ) const
inlinevirtual

Implements rxdock::ChromElement.

◆ GetStepVector()

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

Implements rxdock::ChromElement.

◆ GetVector() [1/2]

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

Implements rxdock::ChromElement.

◆ GetVector() [2/2]

void ChromOccupancyElement::GetVector ( XOverList &  v) const
virtual

Implements rxdock::ChromElement.

◆ GetXOverLength()

virtual int rxdock::ChromOccupancyElement::GetXOverLength ( ) const
inlinevirtual

Implements rxdock::ChromElement.

◆ Mutate()

void ChromOccupancyElement::Mutate ( double  relStepSize)
virtual

Implements rxdock::ChromElement.

◆ Print()

void ChromOccupancyElement::Print ( std::ostream &  s) const
virtual

Reimplemented from rxdock::ChromElement.

◆ Randomise()

void ChromOccupancyElement::Randomise ( )
virtual

Implements rxdock::ChromElement.

◆ Reset()

void ChromOccupancyElement::Reset ( )
virtual

Implements rxdock::ChromElement.

◆ SetVector() [1/2]

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

Implements rxdock::ChromElement.

◆ SetVector() [2/2]

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

Implements rxdock::ChromElement.

◆ SyncFromModel()

void ChromOccupancyElement::SyncFromModel ( )
virtual

Implements rxdock::ChromElement.

◆ SyncToModel()

void ChromOccupancyElement::SyncToModel ( )
virtual

Implements rxdock::ChromElement.


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