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 | Friends | List of all members
rxdock::SimAnnTransform Class Reference
Inheritance diagram for rxdock::SimAnnTransform:
rxdock::BaseBiMolTransform rxdock::BaseTransform rxdock::BaseObject rxdock::ParamHandler rxdock::Observer rxdock::RequestHandler

Public Member Functions

RBTDLL_EXPORT SimAnnTransform (const std::string &strName="SIMANN")
 
- Public Member Functions inherited from rxdock::BaseBiMolTransform
ModelPtr GetReceptor () const
 
ModelPtr GetLigand () const
 
ModelList GetSolvent () const
 
virtual void Update (Subject *theChangedSubject)
 
- Public Member Functions inherited from rxdock::BaseTransform
std::string GetFullName () const
 
void Go ()
 
virtual void Add (BaseTransform *)
 
virtual void Remove (BaseTransform *)
 
virtual bool isAgg () const
 
virtual unsigned int GetNumTransforms () const
 
virtual BaseTransform * GetTransform (unsigned int) const
 
void Orphan ()
 
BaseTransform * GetParentTransform () const
 
void AddSFRequest (RequestPtr)
 
void ClearSFRequests ()
 
void SendSFRequests ()
 
- Public Member Functions inherited from rxdock::BaseObject
std::string GetClass () const
 
std::string GetName () const
 
void SetName (const std::string &)
 
virtual std::string GetFullName () const
 
void Enable ()
 
void Disable ()
 
bool isEnabled () const
 
virtual void Register (WorkSpace *)
 
virtual void Unregister ()
 
WorkSpace * GetWorkSpace () const
 
virtual void Deleted (Subject *theDeletedSubject)
 
virtual void HandleRequest (RequestPtr spRequest)
 
virtual void Print (std::ostream &s) const
 
- Public Member Functions inherited from rxdock::ParamHandler
unsigned int GetNumParameters () const
 
Variant GetParameter (const std::string &strName) const
 
bool isParameterValid (const std::string &strName) const
 
std::vector< std::string > GetParameterNames () const
 
StringVariantMap GetParameters () const
 
RBTDLL_EXPORT void SetParameter (const std::string &strName, const Variant &vValue)
 
virtual void Print (std::ostream &s) const
 
virtual void Update (Subject *theChangedSubject)=0
 
virtual void Deleted (Subject *theDeletedSubject)=0
 
virtual void HandleRequest (RequestPtr spRequest)
 

Static Public Member Functions

static RBTDLL_EXPORT const std::string & GetStartT ()
 
static RBTDLL_EXPORT const std::string & GetFinalT ()
 
static RBTDLL_EXPORT const std::string & GetBlockLength ()
 
static RBTDLL_EXPORT const std::string & GetNumBlocks ()
 
static RBTDLL_EXPORT const std::string & GetStepSize ()
 
static RBTDLL_EXPORT const std::string & GetPartitionDist ()
 
static RBTDLL_EXPORT const std::string & GetPartitionFreq ()
 

Static Public Attributes

static const std::string _CT = "SimAnnTransform"
 
static const std::string _START_T = "start-temperature"
 
static const std::string _FINAL_T = "final-temperature"
 
static const std::string _BLOCK_LENGTH = "block-length"
 
static const std::string _SCALE_CHROM_LENGTH
 
static const std::string _NUM_BLOCKS = "number-of-blocks"
 
static const std::string _STEP_SIZE = "step-size"
 
static const std::string _MIN_ACC_RATE
 
static const std::string _PARTITION_DIST = "partition-distance"
 
static const std::string _PARTITION_FREQ = "partition-frequency"
 
static const std::string _HISTORY_FREQ = "history-frequency"
 
- Static Public Attributes inherited from rxdock::BaseBiMolTransform
static const std::string _CT = "BaseBiMolTransform"
 
- Static Public Attributes inherited from rxdock::BaseTransform
static const std::string _CT = "BaseTransform"
 
- Static Public Attributes inherited from rxdock::BaseObject
static const std::string _CT = "BaseObject"
 
static const std::string _CLASS = "CLASS"
 
static const std::string _NAME = "NAME"
 
static const std::string _ENABLED = "ENABLED"
 

Protected Member Functions

virtual void SetupReceptor ()
 
virtual void SetupLigand ()
 
virtual void SetupTransform ()
 
void MC (double t, int blockLen, double stepSize)
 
virtual void Execute ()
 
- Protected Member Functions inherited from rxdock::BaseBiMolTransform
 BaseBiMolTransform (const std::string &strClass, const std::string &strName)
 
virtual void SetupReceptor ()=0
 
virtual void SetupLigand ()=0
 
virtual void SetupSolvent ()
 
virtual void SetupTransform ()=0
 
- Protected Member Functions inherited from rxdock::BaseTransform
 BaseTransform (const std::string &strClass, const std::string &strName)
 
- Protected Member Functions inherited from rxdock::BaseObject
 BaseObject (const std::string &strClass, const std::string &strName)
 
void ParameterUpdated (const std::string &strName)
 
- Protected Member Functions inherited from rxdock::ParamHandler
void AddParameter (const std::string &strName, const Variant &vValue)
 
void DeleteParameter (const std::string &strName)
 
void ClearParameters ()
 
virtual void ParameterUpdated (const std::string &strName)
 

Friends

void to_json (json &j, const SimAnnTransform &simAnnTransform)
 
void from_json (const json &j, SimAnnTransform &simAnnTransform)
 

Member Function Documentation

◆ Execute()

void SimAnnTransform::Execute ( )
protectedvirtual

Implements rxdock::BaseTransform.

◆ SetupLigand()

void SimAnnTransform::SetupLigand ( )
protectedvirtual

Implements rxdock::BaseBiMolTransform.

◆ SetupReceptor()

void SimAnnTransform::SetupReceptor ( )
protectedvirtual

Implements rxdock::BaseBiMolTransform.

◆ SetupTransform()

void SimAnnTransform::SetupTransform ( )
protectedvirtual

Implements rxdock::BaseBiMolTransform.

Member Data Documentation

◆ _MIN_ACC_RATE

const std::string SimAnnTransform::_MIN_ACC_RATE
static
Initial value:
=
"minimum-metropolis-acceptance-rate"

◆ _SCALE_CHROM_LENGTH

const std::string SimAnnTransform::_SCALE_CHROM_LENGTH
static
Initial value:
=
"scale-chromosome-length"
The documentation for this class was generated from the following files:
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