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:
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.
OEVdwParams& operator=(const OEVdwParams&) = default;
The assignment operator.
unsigned GetAtomIndex1() const
Returns atom index of the first atom from non-bonded interacting pair for which the instance of OEVdwParams was created.
unsigned GetAtomIndex2() const
Returns atom index of the second atom from non-bonded interacting pair for which the instance of OEVdwParams was created.
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.