OEInterNonBondPotBase

Attention

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

class OEInterNonBondPotBase : public OEFFPotential, public OEMolPotential::OEInterMolFunc2

The OEInterNonBondPotBase is an abstract base class. This class defines a common base class for all inter-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 following methods are publicly inherited from OEInterMolFunc1:

• AdaptHostCoords

• GetVar

• SetHostFlex

• SetupHost

The OEInterNonBondPotBase implements the following methods:

• Set

• SetNonBondCutoff

The following classes derive from this class:

• OEInterNonBondPotential

• OEInterVdwPotential

• OEInterCoulombPotential

Constructors

OEInterNonBondPotBase(const OEFFParams&, const OENonBondIntcsOption&)
OEInterNonBondPotBase(const OEInterNonBondPotBase&)

Constructor and copy constructor.

Assignment operator

OEInterNonBondPotBase& operator=(const OEInterNonBondPotBase&)

Assignment operator.

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.

SetNonBondCutoff

bool SetNonBondCutoff(const double)

Sets non-bonded interactions cutoff. Setting a value of 0.0 or less assumes that all interactions should be included without any cutoff.