Chemical Data Processing Library C++ API - Version 1.1.1
Classes | Public Types | Public Member Functions | List of all members
CDPL::ConfGen::TorsionRule Class Reference

#include <TorsionRule.hpp>

Classes

class  AngleEntry
 

Public Types

typedef AngleEntryList::iterator AngleEntryIterator
 
typedef AngleEntryList::const_iterator ConstAngleEntryIterator
 

Public Member Functions

const std::string & getMatchPatternString () const
 
void setMatchPatternString (const std::string &ptn_str)
 
const Chem::MolecularGraph::SharedPointergetMatchPattern () const
 
void setMatchPattern (const Chem::MolecularGraph::SharedPointer &ptn)
 
void addAngle (const AngleEntry &ang_entry)
 
void addAngle (double angle, double tol1=0.0, double tol2=0.0, double score=0.0)
 
std::size_t getNumAngles () const
 
const AngleEntrygetAngle (std::size_t idx) const
 
void removeAngle (std::size_t idx)
 
void removeAngle (const AngleEntryIterator &it)
 
AngleEntryIterator getAnglesBegin ()
 
AngleEntryIterator getAnglesEnd ()
 
ConstAngleEntryIterator getAnglesBegin () const
 
ConstAngleEntryIterator getAnglesEnd () const
 
AngleEntryIterator begin ()
 
AngleEntryIterator end ()
 
ConstAngleEntryIterator begin () const
 
ConstAngleEntryIterator end () const
 
void swap (TorsionRule &rule)
 
void clear ()
 

Member Typedef Documentation

◆ AngleEntryIterator

typedef AngleEntryList::iterator CDPL::ConfGen::TorsionRule::AngleEntryIterator

◆ ConstAngleEntryIterator

typedef AngleEntryList::const_iterator CDPL::ConfGen::TorsionRule::ConstAngleEntryIterator

Member Function Documentation

◆ getMatchPatternString()

const std::string& CDPL::ConfGen::TorsionRule::getMatchPatternString ( ) const

◆ setMatchPatternString()

void CDPL::ConfGen::TorsionRule::setMatchPatternString ( const std::string &  ptn_str)

◆ getMatchPattern()

const Chem::MolecularGraph::SharedPointer& CDPL::ConfGen::TorsionRule::getMatchPattern ( ) const

◆ setMatchPattern()

void CDPL::ConfGen::TorsionRule::setMatchPattern ( const Chem::MolecularGraph::SharedPointer ptn)

◆ addAngle() [1/2]

void CDPL::ConfGen::TorsionRule::addAngle ( const AngleEntry ang_entry)

◆ addAngle() [2/2]

void CDPL::ConfGen::TorsionRule::addAngle ( double  angle,
double  tol1 = 0.0,
double  tol2 = 0.0,
double  score = 0.0 
)

◆ getNumAngles()

std::size_t CDPL::ConfGen::TorsionRule::getNumAngles ( ) const

◆ getAngle()

const AngleEntry& CDPL::ConfGen::TorsionRule::getAngle ( std::size_t  idx) const

◆ removeAngle() [1/2]

void CDPL::ConfGen::TorsionRule::removeAngle ( std::size_t  idx)

◆ removeAngle() [2/2]

void CDPL::ConfGen::TorsionRule::removeAngle ( const AngleEntryIterator it)

◆ getAnglesBegin() [1/2]

AngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesBegin ( )

◆ getAnglesEnd() [1/2]

AngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesEnd ( )

◆ getAnglesBegin() [2/2]

ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesBegin ( ) const

◆ getAnglesEnd() [2/2]

ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::getAnglesEnd ( ) const

◆ begin() [1/2]

AngleEntryIterator CDPL::ConfGen::TorsionRule::begin ( )

◆ end() [1/2]

AngleEntryIterator CDPL::ConfGen::TorsionRule::end ( )

◆ begin() [2/2]

ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::begin ( ) const

◆ end() [2/2]

ConstAngleEntryIterator CDPL::ConfGen::TorsionRule::end ( ) const

◆ swap()

void CDPL::ConfGen::TorsionRule::swap ( TorsionRule rule)

◆ clear()

void CDPL::ConfGen::TorsionRule::clear ( )

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