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(bond1: OEBondBase, bond2: OEBondBase, type: int) -> OEBendParams
OEBendParams(arg2: OEBendParams) -> OEBendParams

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

GetAtomIndex1

GetAtomIndex1() -> int

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

GetAtomIndex2

GetAtomIndex2() -> int

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

GetAtomIndex3

GetAtomIndex3() -> int

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

IsValid

IsValid() -> bool
IsValid(pred: OEUnaryAtomPred) -> bool
IsValid(pred: OEBinaryBondPred) -> bool

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

IsAngle(atom1: OEAtomBase, atom2: OEAtomBase, atom3: OEAtomBase) -> bool

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