OENonBondPotBase

Attention

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

class OENonBondPotBase : public virtual OEMolPotential::OEFFPotential

The OENonBondPotBase is an abstract base class. This class defines a common base class for all intra-molecular non-bonded force field interaction potentials.

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEFunc1:

• operator()

The following methods are publicly inherited from OEFunc2:

• operator()

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

The following methods are publicly inherited from OEFFPotential:

• Set

The OENonBondPotBase implements the following methods:

• GetNonBondOptions

• Set

The following classes derive from this class:

• OENonBondPotential

• OEVdwPotential

• OECoulombPotential

Constructors

OENonBondPotBase(const OEFFParams&, const OENonBondIntcsOption&)
OENonBondPotBase(const OENonBondPotBase&)

Constructor and copy constructor.

Assignment operator

OENonBondPotBase& operator=(const OENonBondPotBase&)

Assignment operator.

GetNonBondOptions

OENonBondIntcsOptions& GetNonBondOptions()
const OENonBondIntcsOptions& GetNonBondOptions() const

Returns options related to non-bonded interactions.

Set

bool Set(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase, OEChem::OEAtomBase>&)

This method can be used for interaction-level control of the non-bonded terms. Interactions between two atoms are only included if the test of the binary predicate with both atoms returns true. The Set method must be called before the Setup for it to be effective.