OEMultistatepKaModelOptions

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEMultistatepKaModelOptions

This class provides an interface to set up options required for OEMultistatepKaModel.

The OEMultistatepKaModelOptions class defines the following public methods:

GetpH and SetpH

GetProcessCarbons and SetProcessCarbons

GetMaxNumMicrostates and SetMaxNumMicrostates

Constructors

OEMultistatepKaModelOptions()
OEMultistatepKaModelOptions(bool processcarbons, unsigned int maxnummicrostates)

Copy constructor.

OEMultistatepKaModelOptions(const OEMultistatepKaModelOptions&)

Copy assignment constructor.

OEMultistatepKaModelOptions& operator=(const OEMultistatepKaModelOptions &rhs);

GetpH

unsigned int GetpH()

Gets the value of the pH parameters at which a user wants to assess ionization states of the molecule. Only a neutral pH can be set. This option is defined in anticipation of a wider pKa model at different pH environments.

SetpH

bool SetpH(pH ph)

Sets the pH to be used to assess the ionization states of the molecule. Only a neutral pH can be set. This option is defined in anticipation of a wider pKa model at different pH environments.

GetProcessCarbons

bool GetProcessCarbons()

Returns the parameter setting requesting the pKa assessment of carbon atoms. Default is true.

SetProcessCarbons

bool SetProcessCarbons(bool pc)

Sets whether a user wants to assess the pKa of carbon atoms, true or false.

GetMaxNumMicrostates

unsigned int GetMaxNumMicrostates()

Gets the value of maximum number of microstates to generate; the parameter is set by default or by the method SetMaxNumMicrostates.

SetMaxNumMicrostates

bool SetMaxNumMicrostates(unsigned int maxnummicrostates)

Sets the maximum number of microstates to generate. If the projected number of microstates is more than the maximum limit set by this function, the model will not generate any microstates.