This API is currently available in C++ and Python.class OEInterMolFunc1 : public OEMolFunc1
- The following methods are publicly inherited from OEFunc0:
- The following methods are publicly inherited from OEFunc1:
- The following methods are publicly inherited from OEMolFunc:
- The OEInterMolFunc1 class defines the following public methods:
- The following classes derive from this class:
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).
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).
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.
bool SetupHost(const OEChem::OEMolBase& host)
Sets a macromolecule as host.