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::SharedPointer &	getTorsionLibrary () const
std::size_t	getNumMatches () const
	Returns the number of stored torsion rule matches found by calls to findMatches(). More...
const TorsionRuleMatch &	getMatch (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

idx	The 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::IndexError

if 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:

• TorsionRuleMatcher.hpp