This API is currently available in C++ and Python.
class OEStretchParams : public OEMolPotential::OEInteractParams
The OEStretchParams class defines generic bond stretch parameters used in any force field which has bond stretch term.
- The following methods are publicly inherited from OEInteractParams:
- The OEStretchParams class defines the following public methods:
OEStretchParams(const OEChem::OEBondBase* bond) OEStretchParams(const OEStretchParams&) = default
Constructor and copy constructor. Constructs an OEStretchParams object for the bond passed as argument.
OEStretchParams& operator=(const OEStretchParams&) = default;
The assignment operator.
unsigned GetAtomIndex1() const
Returns atom index of the first atom making a bond for which the instance of OEStretchParams was created.
unsigned GetAtomIndex2() const
Returns atom index of the second atom making a bond for which the instance of OEStretchParams was created.
bool IsValid(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred) const bool IsValid(const OESystem::OEUnaryPredicate<OEChem::OEBondBase>& pred) const
Methods which check if an instance of the OEStretchParams class was created for a bond to be included in force field calculation. The first method provides a predicate which tests each of the 2 atoms belonging to a bond for which the above instance was created, while the second method provides a predicate which tests a particular bond.