OEFFPotential¶
Attention
This API is currently available in C++ and Python.
class OEFFPotential : public virtual OEMolPotential::OEMolFunc2
The OEFFPotential
is an abstract base class. This class defines a common
base class for all force field potential function implementations.
- The following methods are publicly inherited from
OEFunc0
: - The following methods are publicly inherited from
OEFunc1
: - The following methods are publicly inherited from
OEFunc2
: - The following methods are publicly inherited from
OEMolFunc
: - The
OEFFPotential
implements the following methods: - The following classes derive from this class:
Constructors¶
OEFFPotential(const OEFFParams&)
OEFFPotential(const OEFFPotential&)
Constructor and copy constructor.
Set¶
bool Set(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&)
This method can be used for interaction-level control of the potential terms. Interactions between
two atoms are only included if the OEUnaryPredicate
test of all the atoms
returns true
. The Set
methods must be called before the Setup
to be effective.