OEDihedralQuadPenalty

Attention

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

class OEDihedralQuadPenalty : public OEMolPotential::OEMolFunc2

The OEDihedralQuadPenalty class defines harmonic restraints to dihedrals or torsions. The restraint is applied on the cosine of the angle, in the form of \(K*(cos(\alpha) - cos(\alpha_0))^2\).

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEFunc1:

• operator()

The following methods are publicly inherited from OEFunc2:

• operator()

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

• SetupConf

The OEDihedralQuadPenalty class defines the following public methods:

• GetPenaltyConstant

• GetSpecifiedAngle

Constructors

OEDihedralQuadPenalty(a1: OEAtomBase, a2: OEAtomBase,
                      a3: OEAtomBase, a4: OEAtomBase,
                      alpha0: float, fc: float = 1e4) -> OEDihedralQuadPenalty
OEDihedralQuadPenalty(arg2: OEDihedralQuadPenalty) -> OEDihedralQuadPenalty

Default and copy constructors. Arguments a1-a4 correspond to the four atoms that define the dihedral to be restrained, alpha0 corresponds to the specified angle, and K corresponds to the penalty force constant.

GetPenaltyConstant

GetPenaltyConstant() -> float

Returns the current value of the penalty force constant.

GetSpecifiedAngle

GetSpecifiedAngle() -> float

Returns the current value of the specified angle alpha0.