CDPL::ForceField::MMFF94TorsionParameterTable Class Reference

#include <MMFF94TorsionParameterTable.hpp>

Classes
class	Entry

Public Types
typedef std::shared_ptr< MMFF94TorsionParameterTable >	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
	MMFF94TorsionParameterTable ()
void	addEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_type, double tor_param1, double tor_param2, double tor_param3)
const Entry &	getEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_type) const
std::size_t	getNumEntries () const
void	clear ()
bool	removeEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_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 (unsigned int param_set)

Static Public Member Functions
static void	set (const SharedPointer &table, unsigned int param_set)
static const SharedPointer &	get (unsigned int param_set)

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<MMFF94TorsionParameterTable> CDPL::ForceField::MMFF94TorsionParameterTable::SharedPointer

ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94TorsionParameterTable::ConstEntryIterator

EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94TorsionParameterTable::EntryIterator

Constructor & Destructor Documentation

MMFF94TorsionParameterTable()

CDPL::ForceField::MMFF94TorsionParameterTable::MMFF94TorsionParameterTable

(

)

Member Function Documentation

addEntry()

void CDPL::ForceField::MMFF94TorsionParameterTable::addEntry	(	unsigned int	tor_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom1_type,
		unsigned int	ctr_atom2_type,
		unsigned int	term_atom2_type,
		double	tor_param1,
		double	tor_param2,
		double	tor_param3
	)

getEntry()

const Entry& CDPL::ForceField::MMFF94TorsionParameterTable::getEntry	(	unsigned int	tor_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom1_type,
		unsigned int	ctr_atom2_type,
		unsigned int	term_atom2_type
	)		const

getNumEntries()

std::size_t CDPL::ForceField::MMFF94TorsionParameterTable::getNumEntries

(

)

const

clear()

void CDPL::ForceField::MMFF94TorsionParameterTable::clear

(

)

removeEntry() [1/2]

bool CDPL::ForceField::MMFF94TorsionParameterTable::removeEntry	(	unsigned int	tor_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom1_type,
		unsigned int	ctr_atom2_type,
		unsigned int	term_atom2_type
	)

removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::removeEntry

(

const EntryIterator &

it

)

getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesBegin

(

)

const

getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesEnd

(

)

const

getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesBegin

(

)

getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesEnd

(

)

begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::begin

(

)

const

end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::end

(

)

const

begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::begin

(

)

end() [2/2]

EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::end

(

)

load()

void CDPL::ForceField::MMFF94TorsionParameterTable::load

(

std::istream &

is

)

loadDefaults()

void CDPL::ForceField::MMFF94TorsionParameterTable::loadDefaults

(

unsigned int

param_set

)

set()

static void CDPL::ForceField::MMFF94TorsionParameterTable::set ( const SharedPointer &  table, unsigned int  param_set  )

static

get()

static const SharedPointer& CDPL::ForceField::MMFF94TorsionParameterTable::get ( unsigned int  param_set )

static

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

• MMFF94TorsionParameterTable.hpp