#include <MMFF94AromaticAtomTypeDefinitionTable.hpp>

Classes
class	Entry

Public Types
typedef std::shared_ptr< MMFF94AromaticAtomTypeDefinitionTable >	SharedPointer

typedef DataStorage::const_iterator	ConstEntryIterator

typedef DataStorage::iterator	EntryIterator

Public Member Functions
	MMFF94AromaticAtomTypeDefinitionTable ()

std::size_t	getNumEntries () const

void	addEntry (const std::string &old_type, const std::string &aro_type, unsigned int atomic_no, std::size_t ring_size, std::size_t het_atom_dist, bool im_cation, bool n5_anion)

const Entry &	getEntry (std::size_t idx) const

void	clear ()

void	removeEntry (std::size_t idx)

EntryIterator	removeEntry (const EntryIterator &it)

ConstEntryIterator	getEntriesBegin () const

ConstEntryIterator	getEntriesEnd () const

EntryIterator	getEntriesBegin ()

EntryIterator	getEntriesEnd ()

ConstEntryIterator	begin () const

ConstEntryIterator	end () const

EntryIterator	begin ()

EntryIterator	end ()

void	load (std::istream &is)

void	loadDefaults ()

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

static const SharedPointer &	get ()

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<MMFF94AromaticAtomTypeDefinitionTable> CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::SharedPointer

◆ ConstEntryIterator

typedef DataStorage::const_iterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::ConstEntryIterator

◆ EntryIterator

typedef DataStorage::iterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94AromaticAtomTypeDefinitionTable()

CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::MMFF94AromaticAtomTypeDefinitionTable ( )

Member Function Documentation

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getNumEntries ( ) const

◆ addEntry()

void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::addEntry	(	const std::string &	old_type,
		const std::string &	aro_type,
		unsigned int	atomic_no,
		std::size_t	ring_size,
		std::size_t	het_atom_dist,
		bool	im_cation,
		bool	n5_anion
	)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntry ( std::size_t idx ) const

◆ clear()

void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::clear ( )

◆ removeEntry() [1/2]

void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::removeEntry ( std::size_t idx )

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::removeEntry ( const EntryIterator & it )

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::load ( std::istream & is )

◆ loadDefaults()

void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::set ( const SharedPointer & table )

static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::get ( )