OEInterMolFunc1

Attention

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

class OEInterMolFunc1 : public OEMolFunc1

The OEInterMolFunc1 is an abstract base class. It extends OEMolFunc1 to the cases where a small molecule interacts with a macromolecule that is rigid or partially flexible.

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 OEInterMolFunc1 class defines the following public methods:

• AdaptHostCoords

• GetVar

• SetHostFlex

• SetupHost

The following classes derive from this class:

• OEInterMolFunc2

AdaptHostCoords

bool AdaptHostCoords(double *coords, const double *var) const;

Produces the complete host coordinates (coords) from a set of host coordinates representing the flexible part of the host (var).

GetVar

void GetVar(double* var, const double* x);

Takes the complete set coordinates of the host-ligand system (x) and transforms them to a subset of coordinates to be optimized (var).

SetHostFlex

bool SetHostFlex(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred)

Sets predicate (OEUnaryPredicate) that defines the flexible atoms of the host molecule (usually a macromolecule). Host atoms that pass the predicate (OEUnaryPredicate) will be subject to optimization along with the ligand atoms for which a Setup method is called.

SetupHost

bool SetupHost(const OEChem::OEMolBase& host)

Sets a macromolecule as host.