OEBendPotential¶
Attention
This API is currently available in C++ and Python.
class OEBendPotential : public virtual OEMolPotential::OEFFPotential
The OEBendPotential
defines an interface
all angle bending 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
OEBendPotential
implements the following methods:
Constructors¶
OEBendPotential(const OEFFParams&)
OEBendPotential(const OEBendPotential&)
Constructor and copy constructor.
Set¶
bool Set(const OESystem::OEBinaryPredicate<OEChem::OEBondBase, OEChem::OEBondBase>&)
This method allows interaction-level control of the angle-bend term. The predicate passed is used
to test the molecule’s bond angles. Only those bond angles which are reported as true
are included
in the list of interactions to be calculated. The Set
method must
be called before the Setup
for it to be effective.