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:

GetAtomIndex1
GetAtomIndex2
GetAtomIndex3
GetAtomIndex4
IsValid
IsTorsion

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.