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 restarint 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

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)
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 corresponds to the four atoms that defines the dihedral to be restrained, alpha0 corresponds to the specified angle, and K corresponds to the penalty force constant.

operator=

OEDihedralQuadPenalty &operator=(const OEDihedralQuadPenalty&)

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.