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:

The following methods are publicly inherited from OEFunc1:

operator()

The following methods are publicly inherited from OEMolFunc:

The OEHarmonicPotential class defines the following public methods:

Get_dc
Get_kc
Set
Set_dc
Set_kc

Constructors

OEHarmonicPotential(kc: float, dc: float) -> OEHarmonicPotential
OEHarmonicPotential(arg2: OEHarmonicPotential) -> OEHarmonicPotential

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

Get_dc

Get_dc() -> float

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

Get_kc

Get_kc() -> float

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>&,
         unsigned int flag = OEFuncType::HarmonicPot);

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

Set_dc(dc: float) -> None

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

Set_kc

Set_kc(kc: float) -> None

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