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(const OEChem::OEAtomBase& a1,
                      const OEChem::OEAtomBase& a2,
                      const OEChem::OEAtomBase& a3,
                      const OEChem::OEAtomBase& a4, double alpha0,
                      double fc = 1e4)
const OEChem::OEAtomBase& a1, const OEChem::OEAtomBase& a2, const OEChem::OEAtomBase& a3, const OEChem::OEAtomBase& a4, double alpha0, double K)
OEDihedralQuadPenalty(const 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

double GetPenaltyConstant() const

Returns the current value of the penalty force constant.

GetSpecifiedAngle

double GetSpecifiedAngle() const

Returns the current value of the specified angle alpha0.