CDPL.ForceField.ElasticPotential Class Reference

Stores parameters for an elastic potential (harmonic distance restraint) between a pair of atoms. More...

Inheritance diagram for CDPL.ForceField.ElasticPotential:

Public Member Functions
None	__init__ (ElasticPotential pot)
	Initializes a copy of the ElasticPotential instance pot. More...
None	__init__ (int atom1_idx, int atom2_idx, float force_const, float ref_length)
	Constructs the elastic potential between atoms atom1_idx and atom2_idx with the specified force constant and reference length. More...
int	getAtom1Index ()
	Returns the zero-based index of the first atom. More...
int	getAtom2Index ()
	Returns the zero-based index of the second atom. More...
float	getForceConstant ()
	Returns the force constant of the potential. More...
float	getReferenceLength ()
	Returns the reference length of the potential. More...
None	setReferenceLength (float length)
	Sets the reference length of the potential. More...
ElasticPotential	assign (ElasticPotential pot)
	Replaces the current state of self with a copy of the state of the ElasticPotential instance pot. 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)
	forceConstant = property(getForceConstant)
	referenceLength = property(getReferenceLength, setReferenceLength)

Detailed Description

Stores parameters for an elastic potential (harmonic distance restraint) between a pair of atoms.

See also

ForceField.calcElasticPotentialEnergy()

Since

1.1

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.ElasticPotential.__init__

(

ElasticPotential

pot

)

Initializes a copy of the ElasticPotential instance pot.

Parameters

pot	The ElasticPotential instance to copy.

__init__() [2/2]

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

Constructs the elastic potential between atoms atom1_idx and atom2_idx with the specified force constant and reference length.

Parameters

atom1_idx	The zero-based index of the first restrained atom.
atom2_idx	The zero-based index of the second restrained atom.
force_const	The force constant k of the harmonic potential.
ref_length	The reference length \( r_0 \) of the harmonic potential.

Member Function Documentation

getAtom1Index()

int CDPL.ForceField.ElasticPotential.getAtom1Index

(

)

Returns the zero-based index of the first atom.

Returns

The first atom index.

getAtom2Index()

int CDPL.ForceField.ElasticPotential.getAtom2Index

(

)

Returns the zero-based index of the second atom.

Returns

The second atom index.

getForceConstant()

float CDPL.ForceField.ElasticPotential.getForceConstant

(

)

Returns the force constant of the potential.

Returns

The force constant k.

getReferenceLength()

float CDPL.ForceField.ElasticPotential.getReferenceLength

(

)

Returns the reference length of the potential.

Returns

The reference length \( r_0 \).

setReferenceLength()

None CDPL.ForceField.ElasticPotential.setReferenceLength

(

float

length

)

Sets the reference length of the potential.

Parameters

length

The new reference length \( r_0 \).

assign()

ElasticPotential CDPL.ForceField.ElasticPotential.assign

(

ElasticPotential

pot

)

Replaces the current state of self with a copy of the state of the ElasticPotential instance pot.

Parameters

pot	The ElasticPotential instance to copy.

Returns

self

getObjectID()

int CDPL.ForceField.ElasticPotential.getObjectID

(

)

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

Different Python ElasticPotential 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 ElasticPotential 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.