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::SharedPointer &	getMatchPattern () 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 AngleEntry &	getAngle (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:

• TorsionRule.hpp