CDPL.ForceField.MMFF94TorsionParameterTable Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94TorsionParameterTable:

Classes
class	Entry

Public Member Functions
None	__init__ ()
	Initializes the 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)
bool	removeEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type)
Entry	getEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type)
None	clear ()
int	getNumEntries ()
list	getEntries ()
None	load (Base.IStream is)
None	loadDefaults (int param_set)
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)
MMFF94TorsionParameterTable	get (int param_set)

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

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
	)

Parameters

tor_type_idx
term_atom1_type
ctr_atom1_type
ctr_atom2_type
term_atom2_type
tor_param1
tor_param2
tor_param3

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
	)

Parameters

tor_type_idx
term_atom1_type
ctr_atom1_type
ctr_atom2_type
term_atom2_type

Returns

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
	)

Parameters

tor_type_idx
term_atom1_type
ctr_atom1_type
ctr_atom2_type
term_atom2_type

Returns

getNumEntries()

int CDPL.ForceField.MMFF94TorsionParameterTable.getNumEntries

(

)

Returns

getEntries()

list CDPL.ForceField.MMFF94TorsionParameterTable.getEntries

(

)

Returns

load()

None CDPL.ForceField.MMFF94TorsionParameterTable.load

(

Base.IStream

is

)

Parameters

is

loadDefaults()

None CDPL.ForceField.MMFF94TorsionParameterTable.loadDefaults

(

int

param_set

)

Parameters

param_set

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

Parameters

table
param_set

get()

MMFF94TorsionParameterTable CDPL.ForceField.MMFF94TorsionParameterTable.get ( int  param_set )

static

Parameters

param_set

Returns