#include <MMFF94BondChargeIncrementTable.hpp>

Classes
class	Entry

Public Types
typedef std::shared_ptr< MMFF94BondChargeIncrementTable >	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
	MMFF94BondChargeIncrementTable ()

void	addEntry (unsigned int bond_type_idx, unsigned int atom1_type, unsigned int atom2_type, double bond_chg_inc)

const Entry &	getEntry (unsigned int bond_type_idx, unsigned int atom1_type, unsigned int atom2_type) const

std::size_t	getNumEntries () const

void	clear ()

bool	removeEntry (unsigned int bond_type_idx, unsigned int atom1_type, unsigned int atom2_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<MMFF94BondChargeIncrementTable> CDPL::ForceField::MMFF94BondChargeIncrementTable::SharedPointer

◆ ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94BondChargeIncrementTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94BondChargeIncrementTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94BondChargeIncrementTable()

CDPL::ForceField::MMFF94BondChargeIncrementTable::MMFF94BondChargeIncrementTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94BondChargeIncrementTable::addEntry	(	unsigned int	bond_type_idx,
		unsigned int	atom1_type,
		unsigned int	atom2_type,
		double	bond_chg_inc
	)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntry	(	unsigned int	bond_type_idx,
		unsigned int	atom1_type,
		unsigned int	atom2_type
	)		const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94BondChargeIncrementTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94BondChargeIncrementTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94BondChargeIncrementTable::removeEntry	(	unsigned int	bond_type_idx,
		unsigned int	atom1_type,
		unsigned int	atom2_type
	)

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::removeEntry ( const EntryIterator & it )

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94BondChargeIncrementTable::load ( std::istream & is )

◆ loadDefaults()

void CDPL::ForceField::MMFF94BondChargeIncrementTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94BondChargeIncrementTable::set ( const SharedPointer & table )

static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94BondChargeIncrementTable::get ( )