OEVdwParams

Attention

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

class  OEVdwParams : public OEMolPotential::OEInteractParams

The OEVdwParams class defines generic vdw parameters used in any force field which has Lennard-Jones 6-12 (or similar 7-14) non-bonded term.

The following methods are publicly inherited from OEInteractParams:

The OEVdwParams class defines the following public methods:

GetAtomIndex1
GetAtomIndex2
GetAtom1
GetAtom2
IsValid
IsPair

Constructors

OEVdwParams(atom1: OEAtomBase, atom2: OEAtomBase, type: int) -> OEVdwParams
OEVdwParams(arg2: OEVdwParams) -> OEVdwParams

Constructor and copy constructor. Constructs an OEVdwParams object for a pair of atoms passed as arguments.

GetAtomIndex1

GetAtomIndex1() -> int

Returns atom index of the first atom from non-bonded interacting pair for which the instance of OEVdwParams was created.

GetAtomIndex2

GetAtomIndex2() -> int

Returns atom index of the second atom from non-bonded interacting pair for which the instance of OEVdwParams was created.

GetAtom1

GetAtom1() -> OEAtomBase

Returns the first atom from non-bonded interacting pair for which the instance of OEVdwParams was created.

GetAtom2

GetAtom2() -> OEAtomBase

Returns the second atom from non-bonded interacting pair for which the instance of OEVdwParams was created.

IsValid

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

Methods which check if an instance of the OEVdwParams class was created for a pair of non-bonded atoms to be included in force field calculation. The first method provides a predicate which is used to test individually each of the two atoms from the non-boned pair, while the second method provides a predicate which tests a non-bonded pair of atoms in a single test.

IsPair

IsPair(atom1: OEAtomBase, atom2: OEAtomBase) -> bool

Used to check if atoms passed as arguments belong to the current OEStretchParams instance.