OESheffield

Attention

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

class OESheffield : public OEMolPotential::OEMolFunc1

This class represents OESheffield.

../../_images/OESheffield.png
The following methods are publicly inherited from OEFunc0:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEMolFunc:
The OESheffield class defines the following public methods:

Constructors

OESheffield()
OESheffield(const OESheffieldOptions&)
OESheffield(const OESheffield&)

Default and copy constructors.

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

operator=

OESheffield &operator=(const OESheffield &)

GetDielectricDerivative

double GetDielectricDerivative(const double *x, double solv_diel) const

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

Set

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

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

void SetCharges(float*)

Atomic charges are taken from the provided external array.

SetRadii

void SetRadii(float*)

Atomic radii values are taken from the provided external array.