This API is currently available in C++ and Python.
class OEForceField : public OEMolFunc1
The OEForceField is an abstract base class. This class defines an interface for the collection of force field components. The OEForceField extends the OEMolFunc1 class to allow this being a collection of multiple components. The collection of components into a force field needs to be done concomitant with one or more OEFFParams derived classes.
- 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 OEForceField class defines the following public methods:
- The following classes derive from this class:
bool PrepMol(OEChem::OEMolBase &mol, bool sweep=true, bool warnOK=true) const
Defines the interface to prepare a molecule to be used for force field setup
OEMolFunc.Setup). This method internally calls
for all contained OEFFParams instances in the
OEForceField derived class to perform necessary preparation
to enable using those parameters.
The second argument to the method specifies
whether a call to
OEMolBase.Sweep is allowed during the preparation.
By default, sweeping a molecule is allowed by the method. Methods that override
OEFFParams.PrepMol may alter the contents of the passed molecule.
true if preparation is successful, and
bool Set(const OESystem::OEUnaryPredicate<OEChem::OEBondBase> &pred, unsigned int functype) bool Set(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> &pred, unsigned int functype) bool Set(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase, OEChem::OEAtomBase> &pred, unsigned int functype) bool Set(const OESystem::OEBinaryPredicate<OEChem::OEBondBase, OEChem::OEBondBase> &pred, unsigned int functype)
These methods assigns interaction-control predicates. The first argument is the predicate type to
be passed to the interaction component.
The second argument is a value or a set of binary OR’ed values taken from the
namespace which specifies the intended target for the predicate assignment.
The set method passed on the interaction-control predicates to the appropriate force field components contained. Method returns
false if predicate was not set to any of the components contained by the force field.
void SetTitle(const std::string&)
Title for the force field.