OEAnalyticOptions¶

class OEAnalyticOptions : public OESystem::OEOptions

This class provides an interface to setup options required for calculations with the Analytic method.

The OEAnalyticOptions class defines the following public methods:

GetExpType
GetProxyGridCutoff
GetUseProxyGrid
SetExpType
SetProxyGridCutoff
SetUseProxyGrid

Constructors¶

OEAnalyticOptions()
OEAnalyticOptions(const OEAnalyticOptions&)

Default and copy constructors.

operator=¶

OEAnalyticOptions &operator=(const OEAnalyticOptions &)

GetExpType¶

unsigned int GetExpType() const

Gets the current value of the exponential type used by the function.

GetProxyGridCutoff¶

double GetProxyGridCutoff() const

Gets the proxy grid cutoff currently set.

GetUseProxyGrid¶

bool GetUseProxyGrid() const

Returns the state of the use proxy grid flag. If true, proxy grid would be used to decide if an atom pair should be included in calculations.

SetExpType¶

bool SetExpType(const unsigned int)
Set the exponential type to be used for calculation. The default is OEExponentialType::Standard. Alternatives are defined in the OEExponentialType namespace.

SetProxyGridCutoff¶

bool SetProxyGridCutoff(const double)

Set the radius to use when using proxy grid is turned on. By default this is set to 3.0 Å.

SetUseProxyGrid¶

bool SetUseProxyGrid(const bool)

Sets the state of the use proxy grid flag. If true, proxy grid would be used to decide if an atom pair should be included in calculations.