OENonBondIntcsOptions¶

Attention

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 that defines common options for OENonBondPotBase.

The OENonBondIntcsOptions class defines the following public methods:

CreateCopy
GetCoulombCutoff
GetUseCoulomb
GetUseVdW
GetVdWCutoff
SetUseCoulomb
SetUseVdW

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