OEStretchParams

Attention

This API is currently available in C++ and Python.

class  OEStretchParams : public OEMolPotential::OEInteractParams

The OEStretchParams class defines generic bond stretch parameters used in any force field which has bond stretch term.

The following methods are publicly inherited from OEInteractParams:

The OEStretchParams class defines the following public methods:

GetAtomIndex1
GetAtomIndex2
IsValid
IsBond

Constructors

OEStretchParams(bond: OEBondBase, type: int) -> OEStretchParams
OEStretchParams(arg2: OEStretchParams) -> OEStretchParams

Constructor and copy constructor. Constructs an OEStretchParams object for the bond passed as argument.

GetAtomIndex1

GetAtomIndex1() -> int

Returns atom index of the first atom making a bond for which the instance of OEStretchParams was created.

GetAtomIndex2

GetAtomIndex2() -> int

Returns atom index of the second atom making a bond for which the instance of OEStretchParams was created.

IsValid

IsValid(pred: OEUnaryAtomPred) -> bool
IsValid(pred: OEUnaryBondPred) -> bool

Methods which check if an instance of the OEStretchParams class was created for a bond to be included in force field calculation. The first method provides a predicate which tests each of the 2 atoms belonging to a bond for which the above instance was created, while the second method provides a predicate which tests a particular bond.

IsBond

IsBond(bond: OEBondBase) -> bool

Used to check if the bond passed as an argument belongs to the current OEStretchParams instance.