CDPL::ForceField::MMFF94StretchBendParameterTable Class Reference

#include <MMFF94StretchBendParameterTable.hpp>

Classes
class	Entry

Public Types
typedef std::shared_ptr< MMFF94StretchBendParameterTable >	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
	MMFF94StretchBendParameterTable ()
void	addEntry (unsigned int sb_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type, double ijk_force_const, double kji_force_const)
const Entry &	getEntry (unsigned int sb_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type) const
std::size_t	getNumEntries () const
void	clear ()
bool	removeEntry (unsigned int sb_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_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<MMFF94StretchBendParameterTable> CDPL::ForceField::MMFF94StretchBendParameterTable::SharedPointer

ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94StretchBendParameterTable::ConstEntryIterator

EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94StretchBendParameterTable::EntryIterator

Constructor & Destructor Documentation

MMFF94StretchBendParameterTable()

CDPL::ForceField::MMFF94StretchBendParameterTable::MMFF94StretchBendParameterTable

(

)

Member Function Documentation

addEntry()

void CDPL::ForceField::MMFF94StretchBendParameterTable::addEntry	(	unsigned int	sb_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom_type,
		unsigned int	term_atom2_type,
		double	ijk_force_const,
		double	kji_force_const
	)

getEntry()

const Entry& CDPL::ForceField::MMFF94StretchBendParameterTable::getEntry	(	unsigned int	sb_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom_type,
		unsigned int	term_atom2_type
	)		const

getNumEntries()

std::size_t CDPL::ForceField::MMFF94StretchBendParameterTable::getNumEntries

(

)

const

clear()

void CDPL::ForceField::MMFF94StretchBendParameterTable::clear

(

)

removeEntry() [1/2]

bool CDPL::ForceField::MMFF94StretchBendParameterTable::removeEntry	(	unsigned int	sb_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom_type,
		unsigned int	term_atom2_type
	)

removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::removeEntry

(

const EntryIterator &

it

)

getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::getEntriesBegin

(

)

const

getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::getEntriesEnd

(

)

const

getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::getEntriesBegin

(

)

getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::getEntriesEnd

(

)

begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::begin

(

)

const

end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::end

(

)

const

begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::begin

(

)

end() [2/2]

EntryIterator CDPL::ForceField::MMFF94StretchBendParameterTable::end

(

)

load()

void CDPL::ForceField::MMFF94StretchBendParameterTable::load

(

std::istream &

is

)

loadDefaults()

void CDPL::ForceField::MMFF94StretchBendParameterTable::loadDefaults

(

)

set()

static void CDPL::ForceField::MMFF94StretchBendParameterTable::set ( const SharedPointer &  table )

static

get()

static const SharedPointer& CDPL::ForceField::MMFF94StretchBendParameterTable::get ( )

static

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The documentation for this class was generated from the following file:

• MMFF94StretchBendParameterTable.hpp