OENonBondIntcsOptions

Attention

This API 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