CDPL.ForceField.MMFF94BondStretchingInteraction Class Reference

Stores parameters for a single MMFF94 bond-stretching interaction between two bonded atoms. More...

Inheritance diagram for CDPL.ForceField.MMFF94BondStretchingInteraction:

Public Member Functions
None	__init__ (MMFF94BondStretchingInteraction iactn)
	Initializes a copy of the MMFF94BondStretchingInteraction instance iactn. More...
None	__init__ (int atom1_idx, int atom2_idx, int bond_type_idx, float force_const, float ref_length)
	Constructs the bond-stretching interaction parameter set. More...
int	getAtom1Index ()
	Returns the zero-based index of the first bonded atom. More...
int	getAtom2Index ()
	Returns the zero-based index of the second bonded atom. More...
int	getBondTypeIndex ()
	Returns the MMFF94 bond type index of this bond. More...
float	getForceConstant ()
	Returns the bond-stretching force constant. More...
float	getReferenceLength ()
	Returns the reference bond length. More...
None	setReferenceLength (float length)
	Sets the reference bond length. More...
MMFF94BondStretchingInteraction	assign (MMFF94BondStretchingInteraction iactn)
	Replaces the current state of self with a copy of the state of the MMFF94BondStretchingInteraction instance iactn. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...

Properties
	objectID = property(getObjectID)
	atom1Index = property(getAtom1Index)
	atom2Index = property(getAtom2Index)
	bondTypeIndex = property(getBondTypeIndex)
	forceConstant = property(getForceConstant)
	referenceLength = property(getReferenceLength, setReferenceLength)

Detailed Description

Stores parameters for a single MMFF94 bond-stretching interaction between two bonded atoms.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94BondStretchingInteraction.__init__

(

MMFF94BondStretchingInteraction

iactn

)

Initializes a copy of the MMFF94BondStretchingInteraction instance iactn.

Parameters

iactn

The MMFF94BondStretchingInteraction instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94BondStretchingInteraction.__init__	(	int	atom1_idx,
		int	atom2_idx,
		int	bond_type_idx,
		float	force_const,
		float	ref_length
	)

Constructs the bond-stretching interaction parameter set.

Parameters

atom1_idx	The zero-based index of the first bonded atom.
atom2_idx	The zero-based index of the second bonded atom.
bond_type_idx	The MMFF94 bond type index (0 or 1).
force_const	The bond-stretching force constant.
ref_length	The reference bond length \( r_0 \).

Member Function Documentation

getAtom1Index()

int CDPL.ForceField.MMFF94BondStretchingInteraction.getAtom1Index

(

)

Returns the zero-based index of the first bonded atom.

Returns

The first atom index.

getAtom2Index()

int CDPL.ForceField.MMFF94BondStretchingInteraction.getAtom2Index

(

)

Returns the zero-based index of the second bonded atom.

Returns

The second atom index.

getBondTypeIndex()

int CDPL.ForceField.MMFF94BondStretchingInteraction.getBondTypeIndex

(

)

Returns the MMFF94 bond type index of this bond.

Returns

The bond type index (0 or 1).

getForceConstant()

float CDPL.ForceField.MMFF94BondStretchingInteraction.getForceConstant

(

)

Returns the bond-stretching force constant.

Returns

The force constant.

getReferenceLength()

float CDPL.ForceField.MMFF94BondStretchingInteraction.getReferenceLength

(

)

Returns the reference bond length.

Returns

The reference bond length \( r_0 \).

setReferenceLength()

None CDPL.ForceField.MMFF94BondStretchingInteraction.setReferenceLength

(

float

length

)

Sets the reference bond length.

Parameters

length

The new reference bond length \( r_0 \).

assign()

MMFF94BondStretchingInteraction CDPL.ForceField.MMFF94BondStretchingInteraction.assign

(

MMFF94BondStretchingInteraction

iactn

)

Replaces the current state of self with a copy of the state of the MMFF94BondStretchingInteraction instance iactn.

Parameters

iactn

The MMFF94BondStretchingInteraction instance to copy.

Returns

self

getObjectID()

int CDPL.ForceField.MMFF94BondStretchingInteraction.getObjectID

(

)

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

Different Python MMFF94BondStretchingInteraction 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 MMFF94BondStretchingInteraction 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.