Data structure for the storage and lookup of MMFF94 torsion interaction parameters. More...

Inheritance diagram for CDPL.ForceField.MMFF94TorsionParameterTable:

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 `MMFF94TorsionParameterTable` instance.

None	__init__ (MMFF94TorsionParameterTable table)
	Initializes a copy of the `MMFF94TorsionParameterTable` instance table. More...

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

None	addEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type, float tor_param1, float tor_param2, float tor_param3)
	Adds a new (or overwrites an existing) entry for the given query and parameter values. More...

bool	removeEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type)
	Removes the entry matching the specified query values. More...

Entry	getEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_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 torsion parameter entries for the specified MMFF94 parameter set. More...

MMFF94TorsionParameterTable	assign (MMFF94TorsionParameterTable table)
	Replaces the current state of self with a copy of the state of the `MMFF94TorsionParameterTable` instance table. More...

Static Public Member Functions
None	set (MMFF94TorsionParameterTable table, int param_set)
	Replaces the process-wide default table for param_set by table. More...

MMFF94TorsionParameterTable	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 torsion interaction parameters.

Constructor & Destructor Documentation

◆ init()

None CDPL.ForceField.MMFF94TorsionParameterTable.__init__ ( MMFF94TorsionParameterTable table )

Initializes a copy of the MMFF94TorsionParameterTable instance table.

Parameters

table The MMFF94TorsionParameterTable instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.ForceField.MMFF94TorsionParameterTable.getObjectID ( )

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

Different Python MMFF94TorsionParameterTable 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 MMFF94TorsionParameterTable 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.MMFF94TorsionParameterTable.addEntry	(	int	tor_type_idx,
		int	term_atom1_type,
		int	ctr_atom1_type,
		int	ctr_atom2_type,
		int	term_atom2_type,
		float	tor_param1,
		float	tor_param2,
		float	tor_param3
	)

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

Parameters

tor_type_idx	The MMFF94 torsion type index.
term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom1_type	The numeric MMFF94 atom type of the first center atom.
ctr_atom2_type	The numeric MMFF94 atom type of the second center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.
tor_param1	The torsion-energy parameter `V1`.
tor_param2	The torsion-energy parameter `V2`.
tor_param3	The torsion-energy parameter `V3`.

◆ removeEntry()

bool CDPL.ForceField.MMFF94TorsionParameterTable.removeEntry	(	int	tor_type_idx,
		int	term_atom1_type,
		int	ctr_atom1_type,
		int	ctr_atom2_type,
		int	term_atom2_type
	)

Removes the entry matching the specified query values.

Parameters

tor_type_idx	The MMFF94 torsion type index.
term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom1_type	The numeric MMFF94 atom type of the first center atom.
ctr_atom2_type	The numeric MMFF94 atom type of the second center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.

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

◆ getEntry()

Entry CDPL.ForceField.MMFF94TorsionParameterTable.getEntry	(	int	tor_type_idx,
		int	term_atom1_type,
		int	ctr_atom1_type,
		int	ctr_atom2_type,
		int	term_atom2_type
	)

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

Parameters

tor_type_idx	The MMFF94 torsion type index.
term_atom1_type	The numeric MMFF94 atom type of the first terminal atom.
ctr_atom1_type	The numeric MMFF94 atom type of the first center atom.
ctr_atom2_type	The numeric MMFF94 atom type of the second center atom.
term_atom2_type	The numeric MMFF94 atom type of the second terminal atom.

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

◆ getNumEntries()

int CDPL.ForceField.MMFF94TorsionParameterTable.getNumEntries ( )

Returns the number of entries in the table.

Returns: The entry count.

◆ getEntries()

list CDPL.ForceField.MMFF94TorsionParameterTable.getEntries ( )

Returns

◆ load()

None CDPL.ForceField.MMFF94TorsionParameterTable.load ( Base.IStream is )

Loads table entries from the input stream is.

Parameters

is	The input stream to read from.

◆ loadDefaults()

None CDPL.ForceField.MMFF94TorsionParameterTable.loadDefaults ( int param_set )

Loads the built-in default torsion 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()

MMFF94TorsionParameterTable CDPL.ForceField.MMFF94TorsionParameterTable.assign ( MMFF94TorsionParameterTable table )

Replaces the current state of self with a copy of the state of the MMFF94TorsionParameterTable instance table.

Parameters

table The MMFF94TorsionParameterTable instance to copy.

Returns: self

◆ set()

None CDPL.ForceField.MMFF94TorsionParameterTable.set	(	MMFF94TorsionParameterTable	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 slot to replace.

◆ get()

MMFF94TorsionParameterTable CDPL.ForceField.MMFF94TorsionParameterTable.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 slot 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()