OEOutOfPlaneParams¶

Attention

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

class  OEOutOfPlaneParams : public OEMolPotential::OEInteractParams

The OEOutOfPlaneParams class defines generic parameters for out-of-plane term which might be used in any force field.

The following methods are publicly inherited from OEInteractParams:

The OETorsionParams class defines the following public methods:

GetAtomIndex1
GetAtomIndex2
GetAtomIndex3
GetAtomIndex4
IsValid

Constructors¶

OEOutOfPlaneParams(const OEChem::OEAtomBase* atom1, const OEChem::OEAtomBase* atom2,
                   const OEChem::OEAtomBase* atom3, const OEChem::OEAtomBase* atom4)
OEOutOfPlaneParams(const OEOutOfPlaneParams&) = default;

Constructor and copy constructor. Constructs an OEOutOfPlaneParams object for for atoms defining improper torsion passed as arguments. Second atom (second argument) is an atom which might occure above or beyond the plane make by 3 remaining atoms.

operator=¶

OEOutOfPlaneParams& operator=(const OEOutOfPlaneParams&) = default

The assignment operator.

GetAtomIndex1¶

unsigned GetAtomIndex1() const

Returns atom index of the first atom for an improper torsion for which the instance of OEOutOfPlaneParams was created.

GetAtomIndex2¶

unsigned GetAtomIndex2() const

Returns atom index of the second atom for an improper torsion for which the instance of OEOutOfPlaneParams was created.

GetAtomIndex3¶

unsigned GetAtomIndex3() const

Returns atom index of the third atom for an improper torsion for which the instance of OEOutOfPlaneParams was created.

GetAtomIndex4¶

unsigned GetAtomIndex4() const

Returns atom index of the forth atom for an improper torsion for which the instance of OEOutOfPlaneParams was created.

IsValid¶

bool IsValid(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred) const

Method which checks if an instance of the OEOutOfPlaneParams class was created for the improper torsion to be included in force field calculation. Method provides a predicate which should be used to test all 4 atoms used to make this instance.