OENonBondIntcsOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API 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.

GetCutoff

double GetCutoff()

See SetCutoff method.

GetUseCoulomb

bool GetUseCoulomb()

See SetUseCoulomb method.

GetUseVdW

bool GetUseVdW()

See SetUseVdW method.

SetCutoff

bool SetCutoff(const double)

Sets the cutoff to be used for non-bonded interactions (van der Waals and coulombic potentials). A cutoff value of 0.0 implies that a cutoff value should not be used at all. Default: 0.0

SetUseCoulomb

bool SetUseCoulomb(const double)

Sets flag specifying if coulombic interactions should be included in calculation. Default: True

SetUseVdW

bool SetUseVdW(const bool)

Sets flag specifying if van der Waals interactions should be included in calculation. Default: True