Data structure for the storage and lookup of MMFF94 out-of-plane bending interaction force constants. More...

Inheritance diagram for CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable:

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 `MMFF94OutOfPlaneBendingParameterTable` instance.

None	__init__ (MMFF94OutOfPlaneBendingParameterTable table)
	Initializes a copy of the `MMFF94OutOfPlaneBendingParameterTable` instance table. More...

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

None	addEntry (int term_atom1_type, int ctr_atom_type, int term_atom2_type, int oop_atom_type, float force_const)
	Adds a new (or overwrites an existing) entry for the given query values and force constant. More...

bool	removeEntry (int term_atom1_type, int ctr_atom_type, int term_atom2_type, int oop_atom_type)
	Removes the entry matching the specified query values. More...

Entry	getEntry (int term_atom1_type, int ctr_atom_type, int term_atom2_type, int oop_atom_type)
	Returns a reference to the entry matching the specified query values. 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 (int param_set)
	Loads the built-in default out-of-plane bending parameter entries for the specified MMFF94 parameter set. More...

MMFF94OutOfPlaneBendingParameterTable	assign (MMFF94OutOfPlaneBendingParameterTable table)
	Replaces the current state of self with a copy of the state of the `MMFF94OutOfPlaneBendingParameterTable` instance table. More...

Static Public Member Functions
None	set (MMFF94OutOfPlaneBendingParameterTable table, int param_set)
	Replaces the process-wide default table for param_set by table. More...

MMFF94OutOfPlaneBendingParameterTable	get (int param_set)
	Returns the process-wide default table for param_set (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 out-of-plane bending interaction force constants.

Constructor & Destructor Documentation

◆ init()

None CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.__init__ ( MMFF94OutOfPlaneBendingParameterTable table )

Initializes a copy of the MMFF94OutOfPlaneBendingParameterTable instance table.

Parameters

table The MMFF94OutOfPlaneBendingParameterTable instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.getObjectID ( )

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

Different Python MMFF94OutOfPlaneBendingParameterTable 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 MMFF94OutOfPlaneBendingParameterTable 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.MMFF94OutOfPlaneBendingParameterTable.addEntry	(	int	term_atom1_type,
		int	ctr_atom_type,
		int	term_atom2_type,
		int	oop_atom_type,
		float	force_const
	)

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

Parameters

term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom_type	The numeric MMFF94 atom type of the center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.
oop_atom_type	The numeric MMFF94 atom type of the out-of-plane atom.
force_const	The out-of-plane bending force constant.

◆ removeEntry()

bool CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.removeEntry	(	int	term_atom1_type,
		int	ctr_atom_type,
		int	term_atom2_type,
		int	oop_atom_type
	)

Removes the entry matching the specified query values.

Parameters

term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom_type	The numeric MMFF94 atom type of the center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.
oop_atom_type	The numeric MMFF94 atom type of the out-of-plane atom.

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

◆ getEntry()

Entry CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.getEntry	(	int	term_atom1_type,
		int	ctr_atom_type,
		int	term_atom2_type,
		int	oop_atom_type
	)

Returns a reference to the entry matching the specified query values.

Parameters

term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom_type	The numeric MMFF94 atom type of the center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.
oop_atom_type	The numeric MMFF94 atom type of the out-of-plane atom.

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

◆ getNumEntries()

int CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.getNumEntries ( )

Returns the number of entries in the table.

Returns: The entry count.

◆ getEntries()

list CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.getEntries ( )

Returns

◆ load()

None CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.load ( Base.IStream is )

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

◆ loadDefaults()

None CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.loadDefaults ( int param_set )

Loads the built-in default out-of-plane bending parameter entries for the specified MMFF94 parameter set.

Parameters

param_set The parameter set identifier (see namespace ForceField.MMFF94ParameterSet) selecting which built-in defaults to load.

◆ assign()

MMFF94OutOfPlaneBendingParameterTable CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.assign ( MMFF94OutOfPlaneBendingParameterTable table )

Replaces the current state of self with a copy of the state of the MMFF94OutOfPlaneBendingParameterTable instance table.

Parameters

table The MMFF94OutOfPlaneBendingParameterTable instance to copy.

Returns: self

◆ set()

None CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.set	(	MMFF94OutOfPlaneBendingParameterTable	table,
		int	param_set
	)

static

Replaces the process-wide default table for param_set by table.

Parameters

table	The new default table (a `nullptr` resets to the built-in default).
param_set	The parameter set identifier (see namespace ForceField.MMFF94ParameterSet) selecting which default table to replace.

◆ get()

MMFF94OutOfPlaneBendingParameterTable CDPL.ForceField.MMFF94OutOfPlaneBendingParameterTable.get ( int param_set )

static

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

Parameters

param_set The parameter set identifier (see namespace ForceField.MMFF94ParameterSet) selecting which default table to return.

Returns: A shared reference to the selected default table.

Classes

Public Member Functions

Static Public Member Functions

Properties

Detailed Description

Constructor & Destructor Documentation

◆ __init__()

Member Function Documentation

◆ getObjectID()

◆ addEntry()

◆ removeEntry()

◆ getEntry()

◆ getNumEntries()

◆ getEntries()

◆ load()

◆ loadDefaults()

◆ assign()

◆ set()

◆ get()

◆ init()