OEBendParams¶

Attention

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

class  OEBendParams : public OEMolPotential::OEInteractParams

The OEBendParams class defines generic angle-bend parameters used in any force field which has bond angle term.

The following methods are publicly inherited from OEInteractParams:

The OEBendParams class defines the following public methods:

GetAtomIndex1
GetAtomIndex2
GetAtomIndex3
IsValid
IsAngle

Constructors¶

OEBendParams(const OEChem::OEBondBase* bond1, const OEChem::OEBondBase* bond2)
OEBendParams(const OEBendParams&) = default;

Constructor and copy constructor. Constructs an OEBendParams object for two bonds which make the bond angle.

operator=¶

OEBendParams& operator=(const OEBendParams&) = default

The assignment operator.

GetAtomIndex1¶

unsigned GetAtomIndex1() const

Returns atom index of the first atom for bond angle for which the instance of OEBendParams was created.

GetAtomIndex2¶

unsigned GetAtomIndex2() const

Returns atom index of the second atom for bond angle for which the instance of OEBendParams was created.

GetAtomIndex3¶

unsigned GetAtomIndex3() const

Returns atom index of the third atom for bond angle for which the instance of OEBendParams was created.

IsValid¶

bool IsValid() const
bool IsValid(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred) const
bool IsValid(const OESystem::OEBinaryPredicate<OEChem::OEBondBase, OEChem::OEBondBase>& pred) const;

Methods which check if an instance of the OEBendParams class was created for the bond angle to be included in force field calculation. First method is checking if the above instance was correctly constructed, while two remaining methods provide predicates to test if atoms (second method) and two bonds which define bond angle belong to that instance.

IsAngle¶

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

Used to check if 3 atom passed as an arguments belong to the current OEBendParams instance.