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

#include <TorsionRuleMatcher.hpp>

Public Types

typedef RuleMatchList::const_iterator ConstMatchIterator
 

Public Member Functions

 TorsionRuleMatcher ()
 
 TorsionRuleMatcher (const TorsionLibrary::SharedPointer &lib)
 
void findUniqueMappingsOnly (bool unique)
 
bool findUniqueMappingsOnly () const
 
void findAllRuleMappings (bool all)
 
bool findAllRuleMappings () const
 
void stopAtFirstMatchingRule (bool stop)
 
bool stopAtFirstMatchingRule () const
 
void setTorsionLibrary (const TorsionLibrary::SharedPointer &lib)
 
const TorsionLibrary::SharedPointergetTorsionLibrary () const
 
std::size_t getNumMatches () const
 Returns the number of stored torsion rule matches found by calls to findMatches(). More...
 
const TorsionRuleMatchgetMatch (std::size_t idx) const
 Returns a const reference to the stored torsion rule match object at index idx. More...
 
ConstMatchIterator getMatchesBegin () const
 Returns a constant iterator pointing to the beginning of the stored torsion rule matches. More...
 
ConstMatchIterator getMatchesEnd () const
 Returns a constant iterator pointing to the end of the stored torsion rule matches. More...
 
ConstMatchIterator begin () const
 Returns a constant iterator pointing to the beginning of the stored torsion rule matches. More...
 
ConstMatchIterator end () const
 Returns a constant iterator pointing to the end of the stored torsion rule matches. More...
 
bool findMatches (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool append=false)
 

Member Typedef Documentation

◆ ConstMatchIterator

typedef RuleMatchList::const_iterator CDPL::ConfGen::TorsionRuleMatcher::ConstMatchIterator

Constructor & Destructor Documentation

◆ TorsionRuleMatcher() [1/2]

CDPL::ConfGen::TorsionRuleMatcher::TorsionRuleMatcher ( )

◆ TorsionRuleMatcher() [2/2]

CDPL::ConfGen::TorsionRuleMatcher::TorsionRuleMatcher ( const TorsionLibrary::SharedPointer lib)

Member Function Documentation

◆ findUniqueMappingsOnly() [1/2]

void CDPL::ConfGen::TorsionRuleMatcher::findUniqueMappingsOnly ( bool  unique)

◆ findUniqueMappingsOnly() [2/2]

bool CDPL::ConfGen::TorsionRuleMatcher::findUniqueMappingsOnly ( ) const

◆ findAllRuleMappings() [1/2]

void CDPL::ConfGen::TorsionRuleMatcher::findAllRuleMappings ( bool  all)

◆ findAllRuleMappings() [2/2]

bool CDPL::ConfGen::TorsionRuleMatcher::findAllRuleMappings ( ) const

◆ stopAtFirstMatchingRule() [1/2]

void CDPL::ConfGen::TorsionRuleMatcher::stopAtFirstMatchingRule ( bool  stop)

◆ stopAtFirstMatchingRule() [2/2]

bool CDPL::ConfGen::TorsionRuleMatcher::stopAtFirstMatchingRule ( ) const

◆ setTorsionLibrary()

void CDPL::ConfGen::TorsionRuleMatcher::setTorsionLibrary ( const TorsionLibrary::SharedPointer lib)

◆ getTorsionLibrary()

const TorsionLibrary::SharedPointer& CDPL::ConfGen::TorsionRuleMatcher::getTorsionLibrary ( ) const

◆ getNumMatches()

std::size_t CDPL::ConfGen::TorsionRuleMatcher::getNumMatches ( ) const

Returns the number of stored torsion rule matches found by calls to findMatches().

Returns
The number of stored torsion rule matches.

◆ getMatch()

const TorsionRuleMatch& CDPL::ConfGen::TorsionRuleMatcher::getMatch ( std::size_t  idx) const

Returns a const reference to the stored torsion rule match object at index idx.

Parameters
idxThe zero-based index of the torsion rule match object to return.
Returns
A const reference to the torsion rule match object at index idx.
Exceptions
Base::IndexErrorif no torsion rule matches are available or idx is not in the range [0, getNumMatches() - 1].

◆ getMatchesBegin()

ConstMatchIterator CDPL::ConfGen::TorsionRuleMatcher::getMatchesBegin ( ) const

Returns a constant iterator pointing to the beginning of the stored torsion rule matches.

Returns
A constant iterator pointing to the beginning of the stored torsion rule matches.

◆ getMatchesEnd()

ConstMatchIterator CDPL::ConfGen::TorsionRuleMatcher::getMatchesEnd ( ) const

Returns a constant iterator pointing to the end of the stored torsion rule matches.

Returns
A constant iterator pointing to the end of the stored torsion rule matches.

◆ begin()

ConstMatchIterator CDPL::ConfGen::TorsionRuleMatcher::begin ( ) const

Returns a constant iterator pointing to the beginning of the stored torsion rule matches.

Returns
A constant iterator pointing to the beginning of the stored torsion rule matches.

◆ end()

ConstMatchIterator CDPL::ConfGen::TorsionRuleMatcher::end ( ) const

Returns a constant iterator pointing to the end of the stored torsion rule matches.

Returns
A constant iterator pointing to the end of the stored torsion rule matches.

◆ findMatches()

bool CDPL::ConfGen::TorsionRuleMatcher::findMatches ( const Chem::Bond bond,
const Chem::MolecularGraph molgraph,
bool  append = false 
)

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