OEVdwPotential

Attention

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

class OEVdwPotential : public virtual OENonBondPotBase

The OEVdwPotential class defines an interface for calculation of intra-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 OENonBondPotBase:

• GetNonBondOptions

• Set

Constructors

OEVdwPotential(const OEMolPotential::OEFFParams& fp,
               const double rcut = 0.0)
OEVdwPotential(const OEVdwPotential&)

Constructor and copy constructor.

Assignment operator

OEVdwPotential& operator=(const OEVdwPotential&)

Assignment operator.