#include <UFFAtomTypePropertyTable.hpp>

Classes
class	Entry

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

void	addEntry (unsigned int atom_type, const std::string &atom_type_sym, unsigned int atomic_no, double bond_rad, double bond_ang, double vdw_dist, double vdw_energy, double vdw_scale, double eff_charge)

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	loadDefaults ()

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

static const SharedPointer &	get ()

Member Typedef Documentation

◆ SharedPointer

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

◆ ConstEntryIterator

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

◆ EntryIterator

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

Constructor & Destructor Documentation

◆ UFFAtomTypePropertyTable()

CDPL::ForceField::UFFAtomTypePropertyTable::UFFAtomTypePropertyTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::UFFAtomTypePropertyTable::addEntry	(	unsigned int	atom_type,
		const std::string &	atom_type_sym,
		unsigned int	atomic_no,
		double	bond_rad,
		double	bond_ang,
		double	vdw_dist,
		double	vdw_energy,
		double	vdw_scale,
		double	eff_charge
	)

◆ getEntry()

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

◆ getNumEntries()

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

◆ clear()

void CDPL::ForceField::UFFAtomTypePropertyTable::clear ( )

◆ removeEntry() [1/2]

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

◆ removeEntry() [2/2]

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

◆ getEntriesBegin() [1/2]

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

◆ getEntriesEnd() [1/2]

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

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::UFFAtomTypePropertyTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::UFFAtomTypePropertyTable::getEntriesEnd ( )

◆ begin() [1/2]

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

◆ end() [1/2]

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

◆ begin() [2/2]

EntryIterator CDPL::ForceField::UFFAtomTypePropertyTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::UFFAtomTypePropertyTable::end ( )

◆ loadDefaults()

void CDPL::ForceField::UFFAtomTypePropertyTable::loadDefaults ( )

◆ set()

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

static

◆ get()

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