CDPL::ForceField::MMFF94PartialBondChargeIncrementTable Class Reference

Lookup table mapping numeric MMFF94 atom types to per-atom partial bond charge increments and formal-charge adjustment factors used by the MMFF94 charge model. More...

#include <MMFF94PartialBondChargeIncrementTable.hpp>

Classes
class	Entry
	A single partial-bond-charge-increment record. More...

Public Types
typedef std::shared_ptr< MMFF94PartialBondChargeIncrementTable >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated MMFF94PartialBondChargeIncrementTable instances. More...
typedef boost::transform_iterator< std::function< const Entry &(const DataStorage::value_type &)>, DataStorage::const_iterator >	ConstEntryIterator
	A constant iterator over the entries of the table. More...
typedef boost::transform_iterator< std::function< Entry &(DataStorage::value_type &)>, DataStorage::iterator >	EntryIterator
	A mutable iterator over the entries of the table. More...

Public Member Functions
	MMFF94PartialBondChargeIncrementTable ()
	Constructs an empty MMFF94PartialBondChargeIncrementTable instance. More...
void	addEntry (unsigned int atom_type, double part_bond_chg_inc, double form_chg_adj_factor)
	Adds (or overwrites) the entry for the numeric MMFF94 atom type atom_type. More...
const Entry &	getEntry (unsigned int atom_type) const
	Returns the entry for the numeric MMFF94 atom type atom_type. More...
std::size_t	getNumEntries () const
	Returns the number of entries in the table. More...
void	clear ()
	Removes all entries from the table. More...
bool	removeEntry (unsigned int atom_type)
	Removes the entry for the numeric MMFF94 atom type atom_type. More...
EntryIterator	removeEntry (const EntryIterator &it)
	Removes the entry pointed to by the iterator it. More...
ConstEntryIterator	getEntriesBegin () const
	Returns a constant iterator pointing to the beginning of the entry list. More...
ConstEntryIterator	getEntriesEnd () const
	Returns a constant iterator pointing one past the last entry. More...
EntryIterator	getEntriesBegin ()
	Returns a mutable iterator pointing to the beginning of the entry list. More...
EntryIterator	getEntriesEnd ()
	Returns a mutable iterator pointing one past the last entry. More...
ConstEntryIterator	begin () const
	Returns a constant iterator pointing to the beginning of the entry list (alias of getEntriesBegin()). More...
ConstEntryIterator	end () const
	Returns a constant iterator pointing one past the last entry (alias of getEntriesEnd()). More...
EntryIterator	begin ()
	Returns a mutable iterator pointing to the beginning of the entry list (alias of getEntriesBegin()). More...
EntryIterator	end ()
	Returns a mutable iterator pointing one past the last entry (alias of getEntriesEnd()). More...
void	load (std::istream &is)
	Loads table entries from the input stream is. More...
void	loadDefaults ()
	Loads the built-in default partial-bond-charge-increment entries. More...

Static Public Member Functions
static void	set (const SharedPointer &table)
	Replaces the process-wide default table by table. More...
static const SharedPointer &	get ()
	Returns the process-wide default table (lazily initialized on first call). More...

Detailed Description

Lookup table mapping numeric MMFF94 atom types to per-atom partial bond charge increments and formal-charge adjustment factors used by the MMFF94 charge model.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<MMFF94PartialBondChargeIncrementTable> CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated MMFF94PartialBondChargeIncrementTable instances.

ConstEntryIterator

typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>, DataStorage::const_iterator> CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::ConstEntryIterator

A constant iterator over the entries of the table.

EntryIterator

typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>, DataStorage::iterator> CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::EntryIterator

A mutable iterator over the entries of the table.

Constructor & Destructor Documentation

MMFF94PartialBondChargeIncrementTable()

CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::MMFF94PartialBondChargeIncrementTable

(

)

Constructs an empty MMFF94PartialBondChargeIncrementTable instance.

Member Function Documentation

addEntry()

void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::addEntry	(	unsigned int	atom_type,
		double	part_bond_chg_inc,
		double	form_chg_adj_factor
	)

Adds (or overwrites) the entry for the numeric MMFF94 atom type atom_type.

Parameters

atom_type	The numeric MMFF94 atom type.
part_bond_chg_inc	The partial bond charge increment.
form_chg_adj_factor	The formal-charge adjustment factor.

getEntry()

const Entry& CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntry

(

unsigned int

atom_type

)

const

Returns the entry for the numeric MMFF94 atom type atom_type.

Parameters

atom_type

The numeric MMFF94 atom type.

Returns

A const reference to the matching entry, or to an uninitialized entry (whose operator bool() returns false) if no match exists.

getNumEntries()

std::size_t CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getNumEntries

(

)

const

Returns the number of entries in the table.

Returns

The entry count.

clear()

void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::clear

(

)

Removes all entries from the table.

removeEntry() [1/2]

bool CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::removeEntry

(

unsigned int

atom_type

)

Removes the entry for the numeric MMFF94 atom type atom_type.

Parameters

atom_type

The numeric MMFF94 atom type.

Returns

true if a matching entry was removed, and false if no such entry existed.

removeEntry() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::removeEntry

(

const EntryIterator &

it

)

Removes the entry pointed to by the iterator it.

Parameters

it	An iterator pointing to the entry to remove.

Returns

An iterator pointing to the entry immediately following the removed one.

getEntriesBegin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntriesBegin

(

)

const

Returns a constant iterator pointing to the beginning of the entry list.

Returns

A constant iterator to the first entry.

getEntriesEnd() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntriesEnd

(

)

const

Returns a constant iterator pointing one past the last entry.

Returns

A constant iterator to the end of the entry list.

getEntriesBegin() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntriesBegin

(

)

Returns a mutable iterator pointing to the beginning of the entry list.

Returns

A mutable iterator to the first entry.

getEntriesEnd() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::getEntriesEnd

(

)

Returns a mutable iterator pointing one past the last entry.

Returns

A mutable iterator to the end of the entry list.

begin() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::begin

(

)

const

Returns a constant iterator pointing to the beginning of the entry list (alias of getEntriesBegin()).

Returns

A constant iterator to the first entry.

end() [1/2]

ConstEntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::end

(

)

const

Returns a constant iterator pointing one past the last entry (alias of getEntriesEnd()).

Returns

A constant iterator to the end of the entry list.

begin() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::begin

(

)

Returns a mutable iterator pointing to the beginning of the entry list (alias of getEntriesBegin()).

Returns

A mutable iterator to the first entry.

end() [2/2]

EntryIterator CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::end

(

)

Returns a mutable iterator pointing one past the last entry (alias of getEntriesEnd()).

Returns

A mutable iterator to the end of the entry list.

load()

void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::load

(

std::istream &

is

)

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

loadDefaults()

void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::loadDefaults

(

)

Loads the built-in default partial-bond-charge-increment entries.

set()

static void CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::set ( const SharedPointer &  table )

static

Replaces the process-wide default table by table.

Parameters

table

The new default table (a nullptr resets to the built-in default).

get()

static const SharedPointer& CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::get ( )

static

Returns the process-wide default table (lazily initialized on first call).

Returns

A const reference to the default-table shared pointer.

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

• MMFF94PartialBondChargeIncrementTable.hpp