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:
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.
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.