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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 | |
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 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 |
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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 occupancy) |
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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" |
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static const std::string | _CT = "ChromElement" |
static double | _THRESHOLD = 1E-4 |
Protected Member Functions | |
ChromOccupancyElement (ChromOccupancyRefDataPtr spRefData, double value) | |
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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 | |
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enum | eMode { FIXED = 0 , TETHERED = 1 , FREE = 2 } |
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Implements rxdock::ChromElement.
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Implements rxdock::ChromElement.
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inlinevirtual |
Implements rxdock::ChromElement.
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Implements rxdock::ChromElement.
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Implements rxdock::ChromElement.
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Implements rxdock::ChromElement.
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inlinevirtual |
Implements rxdock::ChromElement.
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Implements rxdock::ChromElement.
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Reimplemented from rxdock::ChromElement.
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virtual |
Implements rxdock::ChromElement.
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virtual |
Implements rxdock::ChromElement.
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virtual |
Implements rxdock::ChromElement.
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virtual |
Implements rxdock::ChromElement.
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virtual |
Implements rxdock::ChromElement.
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virtual |
Implements rxdock::ChromElement.