OENonBondIntcsOptions¶

Attention

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.

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

Assignment operator.

OEMolPotential::OENonBondIntcsOptions* CreateCopy()

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

double GetCoulombCutoff()

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

bool GetUseAttract()

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

bool GetUseCoulomb()

This method returns whether to include coulomb calculation.

bool GetUseVdW()

This method returns whether to include VdW calculation.

double GetVdWCutoff()

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

bool SetCoulombCutoff(const double)

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

bool SetUseAttract(const bool)

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

bool SetUseCoulomb(const double)

This method specifies whether to include coulomb calculation.

bool SetUseVdW(const bool)

This method specifies whether to include VdW calculation.

bool SetVdWCutoff(const double)

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