Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Chem::AtomDictionary::Entry Class Reference

#include <AtomDictionary.hpp>

Public Types

typedef Util::Map< std::size_t, doubleIsotopeMassMap
 

Public Member Functions

 Entry ()
 
 Entry (unsigned int atom_type, std::size_t iso, const std::string &sym, const std::string &name, std::size_t most_abdt_iso, double avg_weight, std::size_t iupac_grp, std::size_t period, bool metal, bool non_metal, const Util::STArray &val_states, double vdw_rad, const double cov_radii[3], double ar_eneg, const IsotopeMassMap &iso_masses)
 
unsigned int getType () const
 
std::size_t getIsotope () const
 
const std::string & getSymbol () const
 
const std::string & getName () const
 
std::size_t getMostAbundantIsotope () const
 
double getAverageWeight () const
 
std::size_t getIUPACGroup () const
 
std::size_t getPeriod () const
 
bool isMetal () const
 
bool isNonMetal () const
 
const Util::STArraygetValenceStates () const
 
double getVdWRadius () const
 
double getCovalentRadius (std::size_t order) const
 
double getAllredRochowElectronegativity () const
 
const IsotopeMassMapgetIsotopeMasses () const
 

Member Typedef Documentation

◆ IsotopeMassMap

Constructor & Destructor Documentation

◆ Entry() [1/2]

CDPL::Chem::AtomDictionary::Entry::Entry ( )

◆ Entry() [2/2]

CDPL::Chem::AtomDictionary::Entry::Entry ( unsigned int  atom_type,
std::size_t  iso,
const std::string &  sym,
const std::string &  name,
std::size_t  most_abdt_iso,
double  avg_weight,
std::size_t  iupac_grp,
std::size_t  period,
bool  metal,
bool  non_metal,
const Util::STArray val_states,
double  vdw_rad,
const double  cov_radii[3],
double  ar_eneg,
const IsotopeMassMap iso_masses 
)

Member Function Documentation

◆ getType()

unsigned int CDPL::Chem::AtomDictionary::Entry::getType ( ) const

◆ getIsotope()

std::size_t CDPL::Chem::AtomDictionary::Entry::getIsotope ( ) const

◆ getSymbol()

const std::string& CDPL::Chem::AtomDictionary::Entry::getSymbol ( ) const

◆ getName()

const std::string& CDPL::Chem::AtomDictionary::Entry::getName ( ) const

◆ getMostAbundantIsotope()

std::size_t CDPL::Chem::AtomDictionary::Entry::getMostAbundantIsotope ( ) const

◆ getAverageWeight()

double CDPL::Chem::AtomDictionary::Entry::getAverageWeight ( ) const

◆ getIUPACGroup()

std::size_t CDPL::Chem::AtomDictionary::Entry::getIUPACGroup ( ) const

◆ getPeriod()

std::size_t CDPL::Chem::AtomDictionary::Entry::getPeriod ( ) const

◆ isMetal()

bool CDPL::Chem::AtomDictionary::Entry::isMetal ( ) const

◆ isNonMetal()

bool CDPL::Chem::AtomDictionary::Entry::isNonMetal ( ) const

◆ getValenceStates()

const Util::STArray& CDPL::Chem::AtomDictionary::Entry::getValenceStates ( ) const

◆ getVdWRadius()

double CDPL::Chem::AtomDictionary::Entry::getVdWRadius ( ) const

◆ getCovalentRadius()

double CDPL::Chem::AtomDictionary::Entry::getCovalentRadius ( std::size_t  order) const

◆ getAllredRochowElectronegativity()

double CDPL::Chem::AtomDictionary::Entry::getAllredRochowElectronegativity ( ) const

◆ getIsotopeMasses()

const IsotopeMassMap& CDPL::Chem::AtomDictionary::Entry::getIsotopeMasses ( ) const

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