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(const OEChem::OEAtomBase* atom1, const OEChem::OEAtomBase* atom2)
OEVdwParams& operator=(const OEVdwParams&) = default;

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

operator=¶

OEVdwParams& operator=(const OEVdwParams&) = default;

The assignment operator.

GetAtomIndex1¶

unsigned GetAtomIndex1() const

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

GetAtomIndex2¶

unsigned GetAtomIndex2() const

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

GetAtom1¶

const OEChem::OEAtomBase* GetAtom1() const

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

GetAtom2¶

const OEChem::OEAtomBase* GetAtom2() const

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

IsValid¶

bool IsValid(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred) const
bool IsValid(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase, OEChem::OEAtomBase>& pred) const

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¶

bool IsPair(const OEChem::OEAtomBase* atom1, const OEChem::OEAtomBase* atom2) const

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