OEInterVdwPotential

Attention

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

class OEInterVdwPotential : public OEInterNonBondBase

The OEInterVdwPotential class defines an interface for calculation of inter-molecular Vdw 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 following methods are publicly inherited from OEInterNonBondPotBase:

• Set

• SetNonBondCutoff

Constructors

OEInterVdwPotential(const OEFFParams&, const double cutoff)
OEInterVdwPotential(const OEInterVdwPotential&)

Constructor and copy constructor.

Assignment operator

OEInterVdwPotential& operator=(const OEInterVdwPotential&)

Assignment operator.