OEELFOptions

class OEELFOptions

This class provides an interface to setup options required for OEELF calculations.

The OEELFOptions class defines the following public methods:

Constructors

OEELFOptions()
OEELFOptions(const OEELFOptions&)

Default and copy constructors.

operator=

OEELFOptions &operator=(const OEELFOptions &)

GetElfLimit

unsigned GetElfLimit() const

See SetElfLimit method.

GetPercent

double GetPercent() const

See SetPercent method.

SetElfLimit

bool SetElfLimit(const unsigned)

Sets the number of diverse conformers to select from the least interacting conformers set. Default: 10

SetPercent

bool SetPercent(const double)

Sets the percentage of input conformers to select as the electrostatically least-interacting set. Default: 2.0