OEAnalyticOptions¶

class OEAnalyticOptions


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

The OEAnalyticOptions class defines the following public methods:

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.