OEMolAdaptor

Attention

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

class OEMolAdaptor : public OEOpt::OEAdaptor, public OEMolPotential:: OEMolFunc1

The OEMolAdaptor class is a pure virtual base class which defines the interface for classes which adapt or transform molecular coordinates and gradients during an optimization. Adaptors are useful in cases where energy and gradients evaluation for a molecule or conformation are performed in Cartesian coordinates, but the optimization is done in different coordinate system, for example in torsion space.

The following methods are publicly inherited from OEAdaptor:

• AdaptVar

• GetVar

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 OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Set

• Setup

The OEMolAdaptor class defines the following public methods:

• SetMolFunc

The following classes derive from this class:

• OEInterAdaptor

• OEMolAdaptor2

• OEQuatAdaptor

• OESubsetAdaptor

• OETorAdaptor

• OETorQuatAdaptor

SetMolFunc

bool SetMolFunc(OEMolFunc1 &molfunc, bool own)=0

Defines the interface for resetting the molecule function within a OEMolAdaptor derived instance. Any molecule functions which are “owned” at the time of calling this method will be deleted. If the value of a second argument passed to the method is true, the adaptor derived from OEMolAdaptor will take ownership of the memory of the molecule function, and will call the molecule function’s delete operator when either the destructor or the current method is called.