#include <TorsionLibrary.hpp>

Inheritance diagram for CDPL::ConfGen::TorsionLibrary:

Public Types
typedef std::shared_ptr< TorsionLibrary >	SharedPointer

Public Types inherited from CDPL::ConfGen::TorsionCategory
typedef CategoryList::iterator	CategoryIterator

typedef CategoryList::const_iterator	ConstCategoryIterator

typedef RuleList::iterator	RuleIterator

typedef RuleList::const_iterator	ConstRuleIterator

Public Member Functions
void	load (std::istream &is)

void	save (std::ostream &os) const

void	loadDefaults ()

Public Member Functions inherited from CDPL::ConfGen::TorsionCategory
	TorsionCategory ()

virtual	~TorsionCategory ()

const std::string &	getName () const

void	setName (const std::string &name)

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)

unsigned int	getBondAtom1Type () const

void	setBondAtom1Type (unsigned int type)

unsigned int	getBondAtom2Type () const

void	setBondAtom2Type (unsigned int type)

TorsionCategory &	addCategory ()

TorsionCategory &	addCategory (const TorsionCategory &cat)

TorsionRule &	addRule ()

TorsionRule &	addRule (const TorsionRule &rule)

std::size_t	getNumCategories (bool recursive=false) const

std::size_t	getNumRules (bool recursive=false) const

TorsionCategory &	getCategory (std::size_t idx)

const TorsionCategory &	getCategory (std::size_t idx) const

TorsionRule &	getRule (std::size_t idx)

const TorsionRule &	getRule (std::size_t idx) const

void	removeCategory (std::size_t idx)

void	removeRule (std::size_t idx)

void	removeCategory (const CategoryIterator &it)

void	removeRule (const RuleIterator &it)

CategoryIterator	getCategoriesBegin ()

CategoryIterator	getCategoriesEnd ()

ConstCategoryIterator	getCategoriesBegin () const

ConstCategoryIterator	getCategoriesEnd () const

RuleIterator	getRulesBegin ()

RuleIterator	getRulesEnd ()

ConstRuleIterator	getRulesBegin () const

ConstRuleIterator	getRulesEnd () const

void	swap (TorsionCategory &cat)

void	clear ()

Static Public Member Functions
static void	set (const SharedPointer &lib)

static const SharedPointer &	get ()

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<TorsionLibrary> CDPL::ConfGen::TorsionLibrary::SharedPointer

Member Function Documentation

◆ load()

void CDPL::ConfGen::TorsionLibrary::load ( std::istream & is )

◆ save()

void CDPL::ConfGen::TorsionLibrary::save ( std::ostream & os ) const

◆ loadDefaults()

void CDPL::ConfGen::TorsionLibrary::loadDefaults ( )

◆ set()

static void CDPL::ConfGen::TorsionLibrary::set ( const SharedPointer & lib )

static

◆ get()

static const SharedPointer& CDPL::ConfGen::TorsionLibrary::get ( )

static

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

TorsionLibrary.hpp

Public Types

Public Member Functions

Static Public Member Functions