OEStretchParams¶

Attention

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:

GetAtomIndex1
GetAtomIndex2
IsValid
IsBond

Constructors¶

OEStretchParams(const OEChem::OEBondBase* bond)
OEStretchParams(const OEStretchParams&) = default

Constructor and copy constructor. Constructs an OEStretchParams object for the bond passed as argument.

operator=¶

OEStretchParams& operator=(const OEStretchParams&) = default;

The assignment operator.

GetAtomIndex1¶

unsigned GetAtomIndex1() const

Returns atom index of the first atom making a bond for which the instance of OEStretchParams was created.

GetAtomIndex2¶

unsigned GetAtomIndex2() const

Returns atom index of the second atom making a bond for which the instance of OEStretchParams was created.

IsValid¶

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.

IsBond¶

bool IsBond(const OEChem::OEBondBase* bond) const

Used to check if the bond passed as an argument belongs to the current OEStretchParams instance.