#include <MMFF94AtomTypePropertyTable.hpp>

Classes
class	Entry

Public Types
typedef std::shared_ptr< MMFF94AtomTypePropertyTable >	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
	MMFF94AtomTypePropertyTable ()

void	addEntry (unsigned int atom_type, unsigned int atomic_no, std::size_t num_nbrs, std::size_t valence, bool has_pi_lp, unsigned int mltb_desig, bool is_arom, bool lin_bnd_ang, bool has_mb_or_sb)

const Entry &	getEntry (unsigned int atom_type) const

std::size_t	getNumEntries () const

void	clear ()

bool	removeEntry (unsigned int 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<MMFF94AtomTypePropertyTable> CDPL::ForceField::MMFF94AtomTypePropertyTable::SharedPointer

◆ ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94AtomTypePropertyTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94AtomTypePropertyTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94AtomTypePropertyTable()

CDPL::ForceField::MMFF94AtomTypePropertyTable::MMFF94AtomTypePropertyTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94AtomTypePropertyTable::addEntry	(	unsigned int	atom_type,
		unsigned int	atomic_no,
		std::size_t	num_nbrs,
		std::size_t	valence,
		bool	has_pi_lp,
		unsigned int	mltb_desig,
		bool	is_arom,
		bool	lin_bnd_ang,
		bool	has_mb_or_sb
	)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntry ( unsigned int atom_type ) const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94AtomTypePropertyTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94AtomTypePropertyTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94AtomTypePropertyTable::removeEntry ( unsigned int atom_type )

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::removeEntry ( const EntryIterator & it )

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94AtomTypePropertyTable::load ( std::istream & is )

◆ loadDefaults()

void CDPL::ForceField::MMFF94AtomTypePropertyTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94AtomTypePropertyTable::set ( const SharedPointer & table )

static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94AtomTypePropertyTable::get ( )