CDPL.ForceField.MMFF94AngleBendingInteraction Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94AngleBendingInteraction:

Public Member Functions
None	__init__ (MMFF94AngleBendingInteraction iactn)
	Initializes a copy of the MMFF94AngleBendingInteraction instance iactn. More...
None	__init__ (int term_atom1_idx, int ctr_atom_idx, int term_atom2_idx, int angle_type_idx, bool linear, float force_const, float ref_angle)
	Initializes the MMFF94AngleBendingInteraction instance. More...
int	getTerminalAtom1Index ()
int	getTerminalAtom2Index ()
int	getCenterAtomIndex ()
int	getAtom1Index ()
int	getAtom2Index ()
int	getAtom3Index ()
int	getAngleTypeIndex ()
bool	isLinearAngle ()
float	getForceConstant ()
float	getReferenceAngle ()
None	setReferenceAngle (float angle)
MMFF94AngleBendingInteraction	assign (MMFF94AngleBendingInteraction iactn)
	Replaces the current state of self with a copy of the state of the MMFF94AngleBendingInteraction 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)
	ctrAtomIndex = property(getCenterAtomIndex)
	atom1Index = property(getAtom1Index)
	atom2Index = property(getAtom2Index)
	atom3Index = property(getAtom3Index)
	angleTypeIndex = property(getAngleTypeIndex)
	linear = property(isLinearAngle)
	forceConstant = property(getForceConstant)
	referenceAngle = property(getReferenceAngle, setReferenceAngle)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94AngleBendingInteraction.__init__

(

MMFF94AngleBendingInteraction

iactn

)

Initializes a copy of the MMFF94AngleBendingInteraction instance iactn.

Parameters

iactn

The MMFF94AngleBendingInteraction instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94AngleBendingInteraction.__init__	(	int	term_atom1_idx,
		int	ctr_atom_idx,
		int	term_atom2_idx,
		int	angle_type_idx,
		bool	linear,
		float	force_const,
		float	ref_angle
	)

Initializes the MMFF94AngleBendingInteraction instance.

Parameters

term_atom1_idx
ctr_atom_idx
term_atom2_idx
angle_type_idx
linear
force_const
ref_angle

Member Function Documentation

getTerminalAtom1Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getTerminalAtom1Index

(

)

Returns

getTerminalAtom2Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getTerminalAtom2Index

(

)

Returns

getCenterAtomIndex()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getCenterAtomIndex

(

)

Returns

getAtom1Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom1Index

(

)

Returns

getAtom2Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom2Index

(

)

Returns

getAtom3Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom3Index

(

)

Returns

getAngleTypeIndex()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getAngleTypeIndex

(

)

Returns

isLinearAngle()

bool CDPL.ForceField.MMFF94AngleBendingInteraction.isLinearAngle

(

)

Returns

getForceConstant()

float CDPL.ForceField.MMFF94AngleBendingInteraction.getForceConstant

(

)

Returns

getReferenceAngle()

float CDPL.ForceField.MMFF94AngleBendingInteraction.getReferenceAngle

(

)

Returns

setReferenceAngle()

None CDPL.ForceField.MMFF94AngleBendingInteraction.setReferenceAngle

(

float

angle

)

Parameters

angle

assign()

MMFF94AngleBendingInteraction CDPL.ForceField.MMFF94AngleBendingInteraction.assign

(

MMFF94AngleBendingInteraction

iactn

)

Replaces the current state of self with a copy of the state of the MMFF94AngleBendingInteraction instance iactn.

Parameters

iactn

The MMFF94AngleBendingInteraction instance to copy.

Returns

self

getObjectID()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getObjectID

(

)

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

Different Python MMFF94AngleBendingInteraction 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 MMFF94AngleBendingInteraction 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.