OETorsionParams

Attention

This API is currently available in C++ and Python.

class  OETorsionParams : public OEMolPotential::OEInteractParams

The OETorsionParams class defines generic torsion parameters used in any force field which has torsion term.

The following methods are publicly inherited from OEInteractParams:
The OETorsionParams class defines the following public methods:

Constructors

OETorsionParams(const OEChem::OEBondBase* bond, const OEChem::OEAtomBase* atom1,
                const OEChem::OEAtomBase* atom2)
OETorsionParams(const OETorsionParams&) = default;

Constructor and copy constructor. Constructs an OETorsionParams object for a middle bond passed as the first argument and two terminal atoms (second and third arguments).

operator=

OETorsionParams& operator=(const OETorsionParams&) = default

The assignment operator.

GetAtomIndex1

unsigned GetAtomIndex1() const

Returns atom index of the first atom for a torsion for which the instance of OETorsionParams was created.

GetAtomIndex2

unsigned GetAtomIndex2() const

Returns atom index of the second atom for a torsion for which the instance of OETorsionParams was created.

GetAtomIndex3

unsigned GetAtomIndex3() const

Returns atom index of the third atom for a torsion for which the instance of OETorsionParams was created.

GetAtomIndex4

unsigned GetAtomIndex4() const

Returns atom index of the forth atom for a torsion for which the instance of OETorsionParams was created.

IsValid

bool IsValid() const;
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 OETorsionParams class was created for the torsion to be included in force field calculation. First method is checking if the above instance was correctly constructed, while two remaining methods provide predicates which test if atoms (second method) and a middle bond (third method) belong to that instance.

IsTorsion

bool IsTorsion(const OEChem::OEAtomBase* atom1, const OEChem::OEAtomBase* atom2,
               const OEChem::OEAtomBase* atom3, const OEChem::OEAtomBase* atom4)

Used to check if 4 atoms passed as arguments belong to the current OETorsionParams instance.