OESheffield

Attention

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

class OESheffield : public OEMolPotential::OEMolFunc2

This class represents OESheffield.

The following methods are publicly inherited from OEFunc0:

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:

The OESheffield class defines the following public methods:

GetDielectricDerivative
Set
SetCharges
SetRadii

Constructors

OESheffield(argOptions: OESheffieldOptions) -> OESheffield
OESheffield(arg2: OESheffield) -> OESheffield
OESheffield(aa: float = 1.553149, bb: float = 0.735694) -> OESheffield

Default and copy constructors.

The first constructor uses default options and the second uses the user specific options. The default Sheffield model parameters are set according to Grant et. al. ([Grant-2007]).

GetDielectricDerivative

GetDielectricDerivative(x: OEDoubleArray, solv_diel: float) -> float

Returns the derivative of the solvation energy with respect to the solvent dielectric constant.

Set

bool Set(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&,
         unsigned int = OEFuncType::Sheffield)
bool Set(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase, OEChem::OEAtomBase>&,
         unsigned int = OEFuncType::Sheffield)

Sets the unary and binary predicates respectively which might be used to modify the results of the calculations. Unary predicate might be used to selectively exclude a subset of atoms from the calculation of molecule “self” energy, while the binary predicate can include only selected pairs of atoms in the calculation of solvation energy. By default when no predicates are set, atomic pairs are included in the solvation energy of a molecule.

SetCharges

SetCharges(ch: OEFloatArray) -> None

Atomic charges are taken from the provided external array.

SetRadii

SetRadii(ra: OEFloatArray) -> None

Atomic radii values are taken from the provided external array.