#include <MMFF94DefaultStretchBendParameterTable.hpp>

Classes
class	Entry

Public Types
typedef std::shared_ptr< MMFF94DefaultStretchBendParameterTable >	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
	MMFF94DefaultStretchBendParameterTable ()

void	addEntry (unsigned int term_atom1_pte_row, unsigned int ctr_atom_pte_row, unsigned int term_atom2_pte_row, double ijk_force_const, double kji_force_const)

const Entry &	getEntry (unsigned int term_atom1_pte_row, unsigned int ctr_atom_pte_row, unsigned int term_atom2_pte_row) const

std::size_t	getNumEntries () const

void	clear ()

bool	removeEntry (unsigned int term_atom1_pte_row, unsigned int ctr_atom_pte_row, unsigned int term_atom2_pte_row)

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<MMFF94DefaultStretchBendParameterTable> CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::SharedPointer

◆ ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::ConstEntryIterator

◆ EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::EntryIterator

Constructor & Destructor Documentation

◆ MMFF94DefaultStretchBendParameterTable()

CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::MMFF94DefaultStretchBendParameterTable ( )

Member Function Documentation

◆ addEntry()

void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::addEntry	(	unsigned int	term_atom1_pte_row,
		unsigned int	ctr_atom_pte_row,
		unsigned int	term_atom2_pte_row,
		double	ijk_force_const,
		double	kji_force_const
	)

◆ getEntry()

const Entry& CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntry	(	unsigned int	term_atom1_pte_row,
		unsigned int	ctr_atom_pte_row,
		unsigned int	term_atom2_pte_row
	)		const

◆ getNumEntries()

std::size_t CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getNumEntries ( ) const

◆ clear()

void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::clear ( )

◆ removeEntry() [1/2]

bool CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::removeEntry	(	unsigned int	term_atom1_pte_row,
		unsigned int	ctr_atom_pte_row,
		unsigned int	term_atom2_pte_row
	)

◆ removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::removeEntry ( const EntryIterator & it )

◆ getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntriesBegin ( ) const

◆ getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntriesEnd ( ) const

◆ getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntriesBegin ( )

◆ getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::getEntriesEnd ( )

◆ begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::begin ( ) const

◆ end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::end ( ) const

◆ begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::begin ( )

◆ end() [2/2]

EntryIterator CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::end ( )

◆ load()

void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::load ( std::istream & is )

◆ loadDefaults()

void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::loadDefaults ( )

◆ set()

static void CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::set ( const SharedPointer & table )

static

◆ get()

static const SharedPointer& CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::get ( )