OEStretchPotential¶
Attention
This API is currently available in C++ and Python.
class OEStretchPotential : public virtual OEMolPotential::OEFFPotential
The OEStretchPotential
defines an interface
all bond stretching 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
OEStretchPotential
implements the following methods:
Constructors¶
OEStretchPotential(const OEFFParams&)
OEStretchPotential(const OEStretchPotential&)
Constructor and copy constructor.
Set¶
bool Set(OESystem::OEUnaryPredicate<OEChem::OEBondBase>&)
This method can be used for interaction-level control of the bond stretching terms. Interactions between two
atoms are only included if the test of the unary bond predicate returns true
.
The Set
method must be called before the
Setup
for it to be effective.