#include <AtomDictionary.hpp>
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| Entry () |
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| 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) |
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unsigned int | getType () const |
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std::size_t | getIsotope () const |
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const std::string & | getSymbol () const |
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const std::string & | getName () const |
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std::size_t | getMostAbundantIsotope () const |
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double | getAverageWeight () const |
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std::size_t | getIUPACGroup () const |
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std::size_t | getPeriod () const |
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bool | isMetal () const |
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bool | isNonMetal () const |
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const Util::STArray & | getValenceStates () const |
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double | getVdWRadius () const |
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double | getCovalentRadius (std::size_t order) const |
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double | getAllredRochowElectronegativity () const |
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const IsotopeMassMap & | getIsotopeMasses () const |
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◆ IsotopeMassMap
◆ Entry() [1/2]
CDPL::Chem::AtomDictionary::Entry::Entry |
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◆ Entry() [2/2]
CDPL::Chem::AtomDictionary::Entry::Entry |
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unsigned int |
atom_type, |
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std::size_t |
iso, |
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const std::string & |
sym, |
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const std::string & |
name, |
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std::size_t |
most_abdt_iso, |
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double |
avg_weight, |
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std::size_t |
iupac_grp, |
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std::size_t |
period, |
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bool |
metal, |
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bool |
non_metal, |
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const Util::STArray & |
val_states, |
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double |
vdw_rad, |
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const double |
cov_radii[3], |
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double |
ar_eneg, |
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const IsotopeMassMap & |
iso_masses |
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◆ getType()
unsigned int CDPL::Chem::AtomDictionary::Entry::getType |
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◆ getIsotope()
std::size_t CDPL::Chem::AtomDictionary::Entry::getIsotope |
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◆ getSymbol()
const std::string& CDPL::Chem::AtomDictionary::Entry::getSymbol |
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const |
◆ getName()
const std::string& CDPL::Chem::AtomDictionary::Entry::getName |
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const |
◆ getMostAbundantIsotope()
std::size_t CDPL::Chem::AtomDictionary::Entry::getMostAbundantIsotope |
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const |
◆ getAverageWeight()
double CDPL::Chem::AtomDictionary::Entry::getAverageWeight |
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const |
◆ getIUPACGroup()
std::size_t CDPL::Chem::AtomDictionary::Entry::getIUPACGroup |
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const |
◆ getPeriod()
std::size_t CDPL::Chem::AtomDictionary::Entry::getPeriod |
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const |
◆ isMetal()
bool CDPL::Chem::AtomDictionary::Entry::isMetal |
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const |
◆ isNonMetal()
bool CDPL::Chem::AtomDictionary::Entry::isNonMetal |
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const |
◆ getValenceStates()
const Util::STArray& CDPL::Chem::AtomDictionary::Entry::getValenceStates |
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const |
◆ getVdWRadius()
double CDPL::Chem::AtomDictionary::Entry::getVdWRadius |
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const |
◆ getCovalentRadius()
double CDPL::Chem::AtomDictionary::Entry::getCovalentRadius |
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std::size_t |
order | ) |
const |
◆ getAllredRochowElectronegativity()
double CDPL::Chem::AtomDictionary::Entry::getAllredRochowElectronegativity |
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const |
◆ getIsotopeMasses()
const IsotopeMassMap& CDPL::Chem::AtomDictionary::Entry::getIsotopeMasses |
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const |
The documentation for this class was generated from the following file: