OEHarmonicPotential

Attention

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

class OEHarmonicPotential : public OEMolPotential::OEMolFunc1

The OEHarmonicPotential class defines harmonic constraint interactions between atoms.

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 OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

• SetupConf

The OEHarmonicPotential class defines the following public methods:

• Get_dc

• Get_kc

• Set

• Set_dc

• Set_kc

Constructors

OEHarmonicPotential(double _kc, double _dc)
OEHarmonicPotential(const OEHarmonicPotential &)

Default and copy constructors. Parameters passed in the first constructor correspond to k and d in the harmonic potential \(V = k(r-d)^2\).

operator=

OEHarmonicPotential &operator=(const OEHarmonicPotential&)

Get_dc

double Get_dc() const

Returns the current value of parameter d (constraining distance) in constraining potential \(V = k(r-d)^2\).

Get_kc

double Get_kc() const

Returns the current value of parameter k (force constant) in constraining potential \(V = k(r-d)^2\).

Set

bool Set(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&)

The Set function can be used to set the unary atomic predicate used for the selective constraining of atoms. This function has to be used before Setup(const OEChem::OEMolBase&).

Set_dc

void Set_dc(double d)

Sets d parameter in \(V = k(r-d)^2\).

Set_kc

void Set_kc(double k)

Sets k parameter in \(V = k(r-d)^2\).