OEInterMolFunc1¶
Attention
This API is currently available in C++ and Python.
class OEInterMolFunc1 : public OEMolFunc1The
OEInterMolFunc1
is an abstract base class. It extendsOEMolFunc1
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
:- 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:
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.