CDPL.ForceField.MMFF94PartialBondChargeIncrementTable Class Reference

Data structure for the storage and lookup of MMFF94 per-atom partial bond charge increment and formal charge adjustment factors. More...

Inheritance diagram for CDPL.ForceField.MMFF94PartialBondChargeIncrementTable:

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 MMFF94PartialBondChargeIncrementTable instance.
None	__init__ (MMFF94PartialBondChargeIncrementTable table)
	Initializes a copy of the MMFF94PartialBondChargeIncrementTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int atom_type, float part_bond_chg_inc, float form_chg_adj_factor)
	Adds a new (or overwrites an existing) entry for the numeric MMFF94 atom type atom_type that stores the given parameter values. More...
bool	removeEntry (int atom_type)
	Removes the entry for the numeric MMFF94 atom type atom_type. More...
Entry	getEntry (int atom_type)
	Returns the entry for the numeric 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 partial bond charge increment and formal charge adjustment factors.
MMFF94PartialBondChargeIncrementTable	assign (MMFF94PartialBondChargeIncrementTable table)
	Replaces the current state of self with a copy of the state of the MMFF94PartialBondChargeIncrementTable instance table. More...

Static Public Member Functions
None	set (MMFF94PartialBondChargeIncrementTable table)
	Replaces the process-wide default table by table. More...
MMFF94PartialBondChargeIncrementTable	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 MMFF94 per-atom partial bond charge increment and formal charge adjustment factors.

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.__init__

(

MMFF94PartialBondChargeIncrementTable

table

)

Initializes a copy of the MMFF94PartialBondChargeIncrementTable instance table.

Parameters

table

The MMFF94PartialBondChargeIncrementTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.getObjectID

(

)

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

Different Python MMFF94PartialBondChargeIncrementTable 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 MMFF94PartialBondChargeIncrementTable 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.MMFF94PartialBondChargeIncrementTable.addEntry	(	int	atom_type,
		float	part_bond_chg_inc,
		float	form_chg_adj_factor
	)

Adds a new (or overwrites an existing) entry for the numeric MMFF94 atom type atom_type that stores the given parameter values.

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.

removeEntry()

bool CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.removeEntry

(

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.

getEntry()

Entry CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.getEntry

(

int

atom_type

)

Returns the entry for the numeric MMFF94 atom type atom_type.

Parameters

atom_type

The numeric MMFF94 atom type.

Returns

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

getNumEntries()

int CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.getNumEntries

(

)

Returns the number of entries in the table.

Returns

The entry count.

getEntries()

list CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.load

(

Base.IStream

is

)

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

assign()

MMFF94PartialBondChargeIncrementTable CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.assign

(

MMFF94PartialBondChargeIncrementTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94PartialBondChargeIncrementTable instance table.

Parameters

table

The MMFF94PartialBondChargeIncrementTable instance to copy.

Returns

self

set()

None CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.set ( MMFF94PartialBondChargeIncrementTable  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()

MMFF94PartialBondChargeIncrementTable CDPL.ForceField.MMFF94PartialBondChargeIncrementTable.get ( )

static

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

Returns

A shared reference to the default table.