OEAnalyticOptions

class OEAnalyticOptions

This class provides 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

void 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

void 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

void 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.