protocols::simple_moves::IonizableResidue Class Reference

#include <ReportEffectivePKA.hh>

Public Member Functions
	IonizableResidue (std::string resname, core::Real ref_pKa, core::Real acid_base)
void	add_neutral_restype (std::string restype)
void	add_ionized_restype (std::string restype)
core::Real	ref_pKa ()
core::Real	acid_base_coefficient ()
utility::vector1< std::string > &	neutral_restypes ()
utility::vector1< std::string > &	ionized_restypes ()
std::string	name3 ()

Private Attributes
std::string	resname_
utility::vector1< std::string >	neutral_restype_
utility::vector1< std::string >	ionized_restype_
core::Real	ref_pKa_
core::Real	acid_base_

Constructor & Destructor Documentation

IonizableResidue()

protocols::simple_moves::IonizableResidue::IonizableResidue ( std::string  resname, core::Real  ref_pKa, core::Real  acid_base  )

inline

References acid_base_, ref_pKa(), ref_pKa_, and resname_.

Member Function Documentation

acid_base_coefficient()

core::Real protocols::simple_moves::IonizableResidue::acid_base_coefficient ( )

inline

References acid_base_.

add_ionized_restype()

void protocols::simple_moves::IonizableResidue::add_ionized_restype ( std::string  restype )

inline

References ionized_restype_.

Referenced by protocols::simple_moves::ReportEffectivePKA::init().

add_neutral_restype()

void protocols::simple_moves::IonizableResidue::add_neutral_restype ( std::string  restype )

inline

References neutral_restype_.

Referenced by protocols::simple_moves::ReportEffectivePKA::init().

ionized_restypes()

utility::vector1< std::string >& protocols::simple_moves::IonizableResidue::ionized_restypes ( )

inline

References ionized_restype_.

name3()

std::string protocols::simple_moves::IonizableResidue::name3 ( )

inline

References resname_.

neutral_restypes()

utility::vector1< std::string >& protocols::simple_moves::IonizableResidue::neutral_restypes ( )

inline

References neutral_restype_.

ref_pKa()

core::Real protocols::simple_moves::IonizableResidue::ref_pKa ( )

inline

References ref_pKa_.

Referenced by IonizableResidue().

Member Data Documentation

acid_base_

core::Real protocols::simple_moves::IonizableResidue::acid_base_

private

Referenced by acid_base_coefficient(), and IonizableResidue().

ionized_restype_

utility::vector1<std::string> protocols::simple_moves::IonizableResidue::ionized_restype_

private

Referenced by add_ionized_restype(), and ionized_restypes().

neutral_restype_

utility::vector1<std::string> protocols::simple_moves::IonizableResidue::neutral_restype_

private

Referenced by add_neutral_restype(), and neutral_restypes().

ref_pKa_

core::Real protocols::simple_moves::IonizableResidue::ref_pKa_

private

Referenced by IonizableResidue(), and ref_pKa().

resname_

std::string protocols::simple_moves::IonizableResidue::resname_

private

Referenced by IonizableResidue(), and name3().

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The documentation for this class was generated from the following file:

• src/protocols/simple_moves/ReportEffectivePKA.hh