OENonBondIntcsOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until Spring 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

class OENonBondIntcsOptions : public OESystem::OEOptions

The OENonBondIntcsOptions is a class thhat defines common options for OENonBondBase.

The OENonBondIntcsOptions class defines the following public methods:

Constructors

OENonBondIntcsOptions() = default;
OENonBondIntcsOptions(const OENonBondIntcsOptions&) = default;

Constructor and copy constructor.

Assignment operator

OENonBondIntcsOptions& operator=(const OENonBondIntcsOptions&) = default;

Assignment operator.

CreateCopy

OEMolPotential::OENonBondIntcsOptions* CreateCopy()

This method returns a pointer to a deep copy of the instance of OENonBondIntcsOptions.

GetCoulombCutoff

double GetCoulombCutoff()

This method returns the distance cutoff used in the coulomb calculation.

GetUseAttract

bool GetUseAttract()

This method returns whether to compute attraction instead of repulsion in VdW calculation.

GetUseCoulomb

bool GetUseCoulomb()

This method returns whether to include coulomb calculation.

GetUseVdW

bool GetUseVdW()

This method returns whether to include VdW calculation.

GetVdWCutoff

double GetVdWCutoff()

This method returns the distance cutoff used in the VdW calculation.

SetCoulombCutoff

bool SetCoulombCutoff(const double)

This method specifies the distance cutoff used in the coulomb calculation.

SetUseAttract

bool SetUseAttract(const bool)

This method specifies whether to compute attraction instead of repulsion in VdW calculation.

SetUseCoulomb

bool SetUseCoulomb(const double)

This method specifies whether to include coulomb calculation.

SetUseVdW

bool SetUseVdW(const bool)

This method specifies whether to include VdW calculation.

SetVdWCutoff

bool SetVdWCutoff(const double)

This method specifies the distance cutoff used in the VdW calculation.