OENonBondPotBase¶
Attention
This API is currently available in C++ and Python.
class OENonBondPotBase : public virtual OEMolPotential::OEFFPotential
The OENonBondPotBase
is an abstract base class. This class defines a common
base class for all intra-molecular non-bonded force field interaction potentials.
- 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 following methods are publicly inherited from
OEFFPotential
: - The
OENonBondPotBase
implements the following methods: - The following classes derive from this class:
Constructors¶
OENonBondPotBase(const OEFFParams&, const OENonBondIntcsOption&)
OENonBondPotBase(const OENonBondPotBase&)
Constructor and copy constructor.
Set¶
bool Set(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase, OEChem::OEAtomBase>&)
This method can be used for interaction-level control of the non-bonded terms. Interactions between two
atoms are only included if the test of the binary predicate with both atoms returns true
.
The Set
method must be called before the
Setup
for it to be effective.