CDPL.ForceField.MMFF94TorsionInteraction Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94TorsionInteraction:

Public Member Functions
None	__init__ (MMFF94TorsionInteraction iactn)
	Initializes a copy of the MMFF94TorsionInteraction instance iactn. More...
None	__init__ (int term_atom1_idx, int ctr_atom1_idx, int ctr_atom2_idx, int term_atom2_idx, int tor_type_idx, float tor_param1, float tor_param2, float tor_param3)
	Initializes the MMFF94TorsionInteraction instance. More...
int	getTerminalAtom1Index ()
int	getTerminalAtom2Index ()
int	getCenterAtom1Index ()
int	getCenterAtom2Index ()
int	getAtom1Index ()
int	getAtom2Index ()
int	getAtom3Index ()
int	getAtom4Index ()
int	getTorsionTypeIndex ()
float	getTorsionParameter1 ()
float	getTorsionParameter2 ()
float	getTorsionParameter3 ()
MMFF94TorsionInteraction	assign (MMFF94TorsionInteraction iactn)
	Replaces the current state of self with a copy of the state of the MMFF94TorsionInteraction instance iactn. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...

Properties
	objectID = property(getObjectID)
	termAtom1Index = property(getTerminalAtom1Index)
	termAtom2Index = property(getTerminalAtom2Index)
	ctrAtom1Index = property(getCenterAtom1Index)
	ctrAtom2Index = property(getCenterAtom2Index)
	atom1Index = property(getAtom1Index)
	atom2Index = property(getAtom2Index)
	atom3Index = property(getAtom3Index)
	atom4Index = property(getAtom4Index)
	torsionTypeIndex = property(getTorsionTypeIndex)
	torsionParam1 = property(getTorsionParameter1)
	torsionParam2 = property(getTorsionParameter2)
	torsionParam3 = property(getTorsionParameter3)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94TorsionInteraction.__init__

(

MMFF94TorsionInteraction

iactn

)

Initializes a copy of the MMFF94TorsionInteraction instance iactn.

Parameters

iactn

The MMFF94TorsionInteraction instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94TorsionInteraction.__init__	(	int	term_atom1_idx,
		int	ctr_atom1_idx,
		int	ctr_atom2_idx,
		int	term_atom2_idx,
		int	tor_type_idx,
		float	tor_param1,
		float	tor_param2,
		float	tor_param3
	)

Initializes the MMFF94TorsionInteraction instance.

Parameters

term_atom1_idx
ctr_atom1_idx
ctr_atom2_idx
term_atom2_idx
tor_type_idx
tor_param1
tor_param2
tor_param3

Member Function Documentation

getTerminalAtom1Index()

int CDPL.ForceField.MMFF94TorsionInteraction.getTerminalAtom1Index

(

)

Returns

getTerminalAtom2Index()

int CDPL.ForceField.MMFF94TorsionInteraction.getTerminalAtom2Index

(

)

Returns

getCenterAtom1Index()

int CDPL.ForceField.MMFF94TorsionInteraction.getCenterAtom1Index

(

)

Returns

getCenterAtom2Index()

int CDPL.ForceField.MMFF94TorsionInteraction.getCenterAtom2Index

(

)

Returns

getAtom1Index()

int CDPL.ForceField.MMFF94TorsionInteraction.getAtom1Index

(

)

Returns

getAtom2Index()

int CDPL.ForceField.MMFF94TorsionInteraction.getAtom2Index

(

)

Returns

getAtom3Index()

int CDPL.ForceField.MMFF94TorsionInteraction.getAtom3Index

(

)

Returns

getAtom4Index()

int CDPL.ForceField.MMFF94TorsionInteraction.getAtom4Index

(

)

Returns

getTorsionTypeIndex()

int CDPL.ForceField.MMFF94TorsionInteraction.getTorsionTypeIndex

(

)

Returns

getTorsionParameter1()

float CDPL.ForceField.MMFF94TorsionInteraction.getTorsionParameter1

(

)

Returns

getTorsionParameter2()

float CDPL.ForceField.MMFF94TorsionInteraction.getTorsionParameter2

(

)

Returns

getTorsionParameter3()

float CDPL.ForceField.MMFF94TorsionInteraction.getTorsionParameter3

(

)

Returns

assign()

MMFF94TorsionInteraction CDPL.ForceField.MMFF94TorsionInteraction.assign

(

MMFF94TorsionInteraction

iactn

)

Replaces the current state of self with a copy of the state of the MMFF94TorsionInteraction instance iactn.

Parameters

iactn

The MMFF94TorsionInteraction instance to copy.

Returns

self

getObjectID()

int CDPL.ForceField.MMFF94TorsionInteraction.getObjectID

(

)

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

Different Python MMFF94TorsionInteraction 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 MMFF94TorsionInteraction 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.