CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable Class Reference

Data structure for the storage and lookup of formal charge definitions used by the MMFF94 charge model. More...

Inheritance diagram for CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable:

Classes
class	Entry
	Data structure for the storage of values associated with a single table entry. More...

Public Member Functions
None	__init__ ()
	Constructs an empty MMFF94FormalAtomChargeDefinitionTable instance.
None	__init__ (MMFF94FormalAtomChargeDefinitionTable table)
	Initializes a copy of the MMFF94FormalAtomChargeDefinitionTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (str atom_type, int ass_mode, float charge, str type_list)
bool	removeEntry (str atom_type)
	Removes the entry for the symbolic MMFF94 atom type atom_type. More...
Entry	getEntry (str atom_type)
	Returns the entry for the symbolic MMFF94 atom type atom_type. More...
None	clear ()
	Removes all entries from the table.
int	getNumEntries ()
	Returns the number of entries in the table. More...
list	getEntries ()
None	load (Base.IStream is)
	Loads table entries from the input stream is. More...
None	loadDefaults ()
	Loads the built-in default MMFF94 formal charge definitions.
MMFF94FormalAtomChargeDefinitionTable	assign (MMFF94FormalAtomChargeDefinitionTable table)
	Replaces the current state of self with a copy of the state of the MMFF94FormalAtomChargeDefinitionTable instance table. More...

Static Public Member Functions
None	set (MMFF94FormalAtomChargeDefinitionTable table)
	Replaces the process-wide default table by table. More...
MMFF94FormalAtomChargeDefinitionTable	get ()
	Returns the process-wide default table (lazily initialized on first call). More...

Properties
	objectID = property(getObjectID)
	numEntries = property(getNumEntries)
	entries = property(getEntries)

Detailed Description

Data structure for the storage and lookup of formal charge definitions used by the MMFF94 charge model.

Each entry specifies a formal charge plus an assignment-mode flag that controls how the charge is distributed across the atom and its neighbours of selected types.

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.__init__

(

MMFF94FormalAtomChargeDefinitionTable

table

)

Initializes a copy of the MMFF94FormalAtomChargeDefinitionTable instance table.

Parameters

table

The MMFF94FormalAtomChargeDefinitionTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python MMFF94FormalAtomChargeDefinitionTable instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two MMFF94FormalAtomChargeDefinitionTable instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

addEntry()

None CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.addEntry	(	str	atom_type,
		int	ass_mode,
		float	charge,
		str	type_list
	)

Parameters

atom_type
ass_mode
charge
type_list

removeEntry()

bool CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.removeEntry

(

str

atom_type

)

Removes the entry for the symbolic MMFF94 atom type atom_type.

Parameters

atom_type

The symbolic MMFF94 atom type.

Returns

True if a matching entry was removed, and False if no such entry existed.

getEntry()

Entry CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.getEntry

(

str

atom_type

)

Returns the entry for the symbolic MMFF94 atom type atom_type.

Parameters

atom_type

The symbolic MMFF94 atom type.

Returns

A reference to the matching entry or to an uninitialized entry if no matching entry exists.

getNumEntries()

int CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.getNumEntries

(

)

Returns the number of entries in the table.

Returns

The entry count.

getEntries()

list CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.load

(

Base.IStream

is

)

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

assign()

MMFF94FormalAtomChargeDefinitionTable CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.assign

(

MMFF94FormalAtomChargeDefinitionTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94FormalAtomChargeDefinitionTable instance table.

Parameters

table

The MMFF94FormalAtomChargeDefinitionTable instance to copy.

Returns

self

set()

None CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.set ( MMFF94FormalAtomChargeDefinitionTable  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()

MMFF94FormalAtomChargeDefinitionTable CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.get ( )

static

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

Returns

A shared reference to the default table.