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:
- The following methods are publicly inherited from OEFunc1:
- The following methods are publicly inherited from OEFunc2:
- The following methods are publicly inherited from OEMolFunc:
- The OEDihedralQuadPenalty class defines the following public methods:
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 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.
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.