CDPL.ForceField.MMFF94TorsionParameterTable.Entry Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94TorsionParameterTable.Entry:

Public Member Functions
None	__init__ ()
	Initializes the Entry instance.
None	__init__ (Entry entry)
	Initializes a copy of the Entry instance entry. More...
None	__init__ (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)
	Initializes the Entry instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
Entry	assign (Entry entry)
	Replaces the current state of self with a copy of the state of the Entry instance entry. More...
int	getTorsionTypeIndex ()
int	getTerminalAtom1Type ()
int	getCenterAtom1Type ()
int	getCenterAtom2Type ()
int	getTerminalAtom2Type ()
float	getTorsionParameter1 ()
float	getTorsionParameter2 ()
float	getTorsionParameter3 ()
bool	__nonzero__ ()
bool	__bool__ ()

Properties
	objectID = property(getObjectID)
	torTypeIndex = property(getTorsionTypeIndex)
	termAtom1Type = property(getTerminalAtom1Type)
	ctrAtom1Type = property(getCenterAtom1Type)
	ctrAtom2Type = property(getCenterAtom2Type)
	termAtom2Type = property(getTerminalAtom2Type)
	torsionParam1 = property(getTorsionParameter1)
	torsionParam2 = property(getTorsionParameter2)
	torsionParam3 = property(getTorsionParameter3)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94TorsionParameterTable.Entry.__init__

(

Entry

entry

)

Initializes a copy of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

__init__() [2/2]

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

Initializes the Entry instance.

Parameters

tor_type_idx
term_atom1_type
ctr_atom1_type
ctr_atom2_type
term_atom2_type
tor_param1
tor_param2
tor_param3

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getObjectID

(

)

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

Different Python Entry 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 Entry 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.

assign()

Entry CDPL.ForceField.MMFF94TorsionParameterTable.Entry.assign

(

Entry

entry

)

Replaces the current state of self with a copy of the state of the Entry instance entry.

Parameters

entry

The Entry instance to copy.

Returns

self

getTorsionTypeIndex()

int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTorsionTypeIndex

(

)

Returns

getTerminalAtom1Type()

int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTerminalAtom1Type

(

)

Returns

getCenterAtom1Type()

int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getCenterAtom1Type

(

)

Returns

getCenterAtom2Type()

int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getCenterAtom2Type

(

)

Returns

getTerminalAtom2Type()

int CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTerminalAtom2Type

(

)

Returns

getTorsionParameter1()

float CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTorsionParameter1

(

)

Returns

getTorsionParameter2()

float CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTorsionParameter2

(

)

Returns

getTorsionParameter3()

float CDPL.ForceField.MMFF94TorsionParameterTable.Entry.getTorsionParameter3

(

)

Returns

__nonzero__()

bool CDPL.ForceField.MMFF94TorsionParameterTable.Entry.__nonzero__

(

)

Returns

__bool__()

bool CDPL.ForceField.MMFF94TorsionParameterTable.Entry.__bool__

(

)

Returns