CDPL.ForceField.MMFF94BondChargeIncrementTable Class Reference

Data structure for the storage and lookup of MMFF94 bond charge increments. More...

Inheritance diagram for CDPL.ForceField.MMFF94BondChargeIncrementTable:

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 MMFF94BondChargeIncrementTable instance.
None	__init__ (MMFF94BondChargeIncrementTable table)
	Initializes a copy of the MMFF94BondChargeIncrementTable instance table. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addEntry (int bond_type_idx, int atom1_type, int atom2_type, float bond_chg_inc)
	Adds a new (or overwrites an existing) entry for the given query values and charge increment. More...
bool	removeEntry (int bond_type_idx, int atom1_type, int atom2_type)
	Removes the entry matching the specified query values. More...
Entry	getEntry (int arg2, int self, int atom_type)
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 bond charge increment entries.
MMFF94BondChargeIncrementTable	assign (MMFF94BondChargeIncrementTable table)
	Replaces the current state of self with a copy of the state of the MMFF94BondChargeIncrementTable instance table. More...

Static Public Member Functions
None	set (MMFF94BondChargeIncrementTable table)
	Replaces the process-wide default table by table. More...
MMFF94BondChargeIncrementTable	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 bond charge increments.

The charge increment is applied to atom 1 (and its negative to atom 2) when partitioning partial atomic charges along bonded pairs in the MMFF94 charge model.

Constructor & Destructor Documentation

__init__()

None CDPL.ForceField.MMFF94BondChargeIncrementTable.__init__

(

MMFF94BondChargeIncrementTable

table

)

Initializes a copy of the MMFF94BondChargeIncrementTable instance table.

Parameters

table

The MMFF94BondChargeIncrementTable instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94BondChargeIncrementTable.getObjectID

(

)

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

Different Python MMFF94BondChargeIncrementTable 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 MMFF94BondChargeIncrementTable 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.MMFF94BondChargeIncrementTable.addEntry	(	int	bond_type_idx,
		int	atom1_type,
		int	atom2_type,
		float	bond_chg_inc
	)

Adds a new (or overwrites an existing) entry for the given query values and charge increment.

Parameters

bond_type_idx	The MMFF94 bond type index.
atom1_type	The numeric MMFF94 atom type of the first bonded atom.
atom2_type	The numeric MMFF94 atom type of the second bonded atom.
bond_chg_inc	The bond charge increment value.

removeEntry()

bool CDPL.ForceField.MMFF94BondChargeIncrementTable.removeEntry	(	int	bond_type_idx,
		int	atom1_type,
		int	atom2_type
	)

Removes the entry matching the specified query values.

Parameters

bond_type_idx	The MMFF94 bond type index.
atom1_type	The numeric MMFF94 atom type of the first bonded atom.
atom2_type	The numeric MMFF94 atom type of the second bonded atom.

Returns

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

getEntry()

Entry CDPL.ForceField.MMFF94BondChargeIncrementTable.getEntry	(	int	arg2,
		int	self,
		int	atom_type
	)

Parameters

arg1
arg2
atom_type

Returns

getNumEntries()

int CDPL.ForceField.MMFF94BondChargeIncrementTable.getNumEntries

(

)

Returns the number of entries in the table.

Returns

The entry count.

getEntries()

list CDPL.ForceField.MMFF94BondChargeIncrementTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94BondChargeIncrementTable.load

(

Base.IStream

is

)

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

assign()

MMFF94BondChargeIncrementTable CDPL.ForceField.MMFF94BondChargeIncrementTable.assign

(

MMFF94BondChargeIncrementTable

table

)

Replaces the current state of self with a copy of the state of the MMFF94BondChargeIncrementTable instance table.

Parameters

table

The MMFF94BondChargeIncrementTable instance to copy.

Returns

self

set()

None CDPL.ForceField.MMFF94BondChargeIncrementTable.set ( MMFF94BondChargeIncrementTable  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()

MMFF94BondChargeIncrementTable CDPL.ForceField.MMFF94BondChargeIncrementTable.get ( )

static

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

Returns

A shared reference to the default table.