#include <MMFF94FormalAtomChargeDefinitionTable.hpp>

Classes
class	Entry

Public Types
typedef std::shared_ptr< MMFF94FormalAtomChargeDefinitionTable >	SharedPointer

typedef boost::transform_iterator< std::function< const Entry &(const DataStorage::value_type &)>, DataStorage::const_iterator >	ConstEntryIterator

typedef boost::transform_iterator< std::function< Entry &(DataStorage::value_type &)>, DataStorage::iterator >	EntryIterator

Public Member Functions
	MMFF94FormalAtomChargeDefinitionTable ()

void	addEntry (const std::string &atom_type, std::size_t ass_mode, double charge, const std::string &nbr_types)

const Entry &	getEntry (const std::string &atom_type) const

std::size_t	getNumEntries () const

void	clear ()

bool	removeEntry (const std::string &atom_type)

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<MMFF94FormalAtomChargeDefinitionTable> CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::SharedPointer

◆ ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94FormalAtomChargeDefinitionTable()

CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::MMFF94FormalAtomChargeDefinitionTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::addEntry	(	const std::string &	atom_type,
		std::size_t	ass_mode,
		double	charge,
		const std::string &	nbr_types
	)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntry ( const std::string & atom_type ) const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::removeEntry ( const std::string & atom_type )

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::removeEntry ( const EntryIterator & it )

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::load ( std::istream & is )

◆ loadDefaults()

void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::set ( const SharedPointer & table )

static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::get ( )