Chemical Data Processing Library C++ API - Version 1.1.1
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A global dictionary for the lookup of data associated with the atom types defined in namespace Chem::AtomType. More...
#include <AtomDictionary.hpp>
Classes | |
class | Entry |
Public Types | |
typedef std::shared_ptr< AtomDictionary > | SharedPointer |
typedef boost::transform_iterator< std::function< const Entry &(const EntryLookupTable::value_type &)>, EntryLookupTable::const_iterator > | ConstEntryIterator |
Public Member Functions | |
void | addEntry (const Entry &entry) |
bool | containsEntry (unsigned int type, std::size_t isotope) const |
void | removeEntry (unsigned int type, std::size_t isotope) |
const Entry & | getEntry (unsigned int type, std::size_t isotope) const |
void | clear () |
std::size_t | getNumEntries () const |
ConstEntryIterator | getEntriesBegin () const |
ConstEntryIterator | getEntriesEnd () const |
ConstEntryIterator | begin () const |
ConstEntryIterator | end () const |
void | loadDefaults () |
Static Public Member Functions | |
static void | set (const SharedPointer &dict) |
static const SharedPointer & | get () |
static const std::string & | getSymbol (unsigned int type, std::size_t isotope=0) |
Returns the symbol that is associated with the specified atom type and isotope. More... | |
static const std::string & | getName (unsigned int type, std::size_t isotope=0) |
Returns the name of the chemical element that is associated with the specified atom type and isotope. More... | |
static unsigned int | getType (const std::string &symbol, bool strict=false) |
Returns the numeric atom type that is associated with the specified atom type symbol. More... | |
static std::size_t | getMostAbundantIsotope (unsigned int type) |
Returns the mass number of the most abundant isotope of the chemical element specified by type. More... | |
static std::size_t | getIUPACGroup (unsigned int type) |
Returns the IUPAC group of the chemical element specified by type. More... | |
static std::size_t | getPeriod (unsigned int type) |
Returns the period number of the chemical element specified by type. More... | |
static std::size_t | getNumValenceElectrons (unsigned int type) |
Returns the number of valence electrons of the chemical element specified by type. More... | |
static double | getAtomicWeight (unsigned int type, std::size_t isotope=0) |
Returns the standard atomic weight or the relative isotopic mass of an isotope of the chemical element specified by type. More... | |
static double | getVdWRadius (unsigned int type) |
Returns the van der Waals radius of the chemical element specified by type. More... | |
static double | getCovalentRadius (unsigned int type, std::size_t order=1) |
Returns the covalent radius of the chemical element specified by type for the given bond order. More... | |
static double | getAllredRochowElectronegativity (unsigned int type) |
Returns the Allred-Rochow electronegativity of the chemical element specified by type. More... | |
static const Util::STArray & | getValenceStates (unsigned int type) |
Returns an array with the valence states of the chemical element specified by type. More... | |
static bool | isChemicalElement (unsigned int type) |
Tells whether the specified atom type represents a chemical element. More... | |
static bool | isMainGroupElement (unsigned int type) |
Tells whether the chemical element specified by type is a main group element. More... | |
static bool | isTransitionMetal (unsigned int type) |
Tells whether the chemical element specified by type is a transition metal. More... | |
static bool | isMetal (unsigned int type) |
Tells whether the chemical element specified by type is a metal. More... | |
static bool | isSemiMetal (unsigned int type) |
Tells whether the chemical element specified by type is a semi-metal. More... | |
static bool | isNonMetal (unsigned int type) |
Tells whether the chemical element specified by type is a non-metal. More... | |
static bool | isHalogen (unsigned int type) |
Tells whether the chemical element specified by type is a halogen. More... | |
static bool | isNobleGas (unsigned int type) |
Tells whether the chemical element specified by type is a noble gas. More... | |
A global dictionary for the lookup of data associated with the atom types defined in namespace Chem::AtomType.
typedef std::shared_ptr<AtomDictionary> CDPL::Chem::AtomDictionary::SharedPointer |
typedef boost::transform_iterator<std::function<const Entry&(const EntryLookupTable::value_type&)>, EntryLookupTable::const_iterator> CDPL::Chem::AtomDictionary::ConstEntryIterator |
void CDPL::Chem::AtomDictionary::addEntry | ( | const Entry & | entry | ) |
bool CDPL::Chem::AtomDictionary::containsEntry | ( | unsigned int | type, |
std::size_t | isotope | ||
) | const |
void CDPL::Chem::AtomDictionary::removeEntry | ( | unsigned int | type, |
std::size_t | isotope | ||
) |
const Entry& CDPL::Chem::AtomDictionary::getEntry | ( | unsigned int | type, |
std::size_t | isotope | ||
) | const |
void CDPL::Chem::AtomDictionary::clear | ( | ) |
std::size_t CDPL::Chem::AtomDictionary::getNumEntries | ( | ) | const |
ConstEntryIterator CDPL::Chem::AtomDictionary::getEntriesBegin | ( | ) | const |
ConstEntryIterator CDPL::Chem::AtomDictionary::getEntriesEnd | ( | ) | const |
ConstEntryIterator CDPL::Chem::AtomDictionary::begin | ( | ) | const |
ConstEntryIterator CDPL::Chem::AtomDictionary::end | ( | ) | const |
void CDPL::Chem::AtomDictionary::loadDefaults | ( | ) |
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Returns the symbol that is associated with the specified atom type and isotope.
The isotope argument has only an effect for hydrogen whose isotopes have different symbols (D for Deuterium and T for Tritium).
type | The atom type. |
isotope | The mass number of the isotope, or 0 if not specified. |
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Returns the name of the chemical element that is associated with the specified atom type and isotope.
The isotope argument has only an effect for hydrogen whose isotopes are named differently (Deuterium and Tritium).
type | The atom type specifying the chemical element. |
isotope | The mass number of the element's isotope, or 0 if not specified. |
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Returns the numeric atom type that is associated with the specified atom type symbol.
symbol | The atom type symbol. |
strict | If true , dictionary symbols strictly have to match the argument symbol. Otherwise, the symbols will be converted to upper-case before their comparison. |
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Returns the mass number of the most abundant isotope of the chemical element specified by type.
type | The atom type specifying the chemical element. |
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Returns the IUPAC group of the chemical element specified by type.
type | The atom type specifying the chemical element. |
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Returns the period number of the chemical element specified by type.
type | The atom type specifying the chemical element. |
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Returns the number of valence electrons of the chemical element specified by type.
type | The atom type specifying the chemical element. |
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Returns the standard atomic weight or the relative isotopic mass of an isotope of the chemical element specified by type.
If the element isotope is left unspecified, i.e. the argument isotope is zero, then the standard atomic weight of the chemical element will be returned. If an isotope is specified and the exact relative isotopic mass of the specified isotope is not available, the relative isotopic mass is approximated by the provided mass number of the isotope.
type | The atom type specifying the chemical element. |
isotope | The mass number of the element's isotope, or 0 if not specified. |
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Returns the van der Waals radius of the chemical element specified by type.
type | The atom type specifying the chemical element. |
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Returns the covalent radius of the chemical element specified by type for the given bond order.
type | The atom type specifying the chemical element. |
order | The bond order. |
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Returns the Allred-Rochow electronegativity of the chemical element specified by type.
type | The atom type specifying the chemical element. |
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Returns an array with the valence states of the chemical element specified by type.
type | The atom type specifying the chemical element. |
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Tells whether the specified atom type represents a chemical element.
type | The atom type. |
true
if type specifies a chemical element, and false
otherwise.
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Tells whether the chemical element specified by type is a main group element.
type | The atom type specifying the chemical element. |
true
if type specifies a main group element, and false
otherwise.
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Tells whether the chemical element specified by type is a transition metal.
type | The atom type specifying the chemical element. |
true
if type specifies a transition metal, and false
otherwise.
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Tells whether the chemical element specified by type is a metal.
type | The atom type specifying the chemical element. |
true
if type specifies a metal, and false
otherwise.
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Tells whether the chemical element specified by type is a semi-metal.
type | The atom type specifying the chemical element. |
true
if type specifies a semi-metal, and false
otherwise.
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Tells whether the chemical element specified by type is a non-metal.
type | The atom type specifying the chemical element. |
true
if type specifies a non-metal, and false
otherwise.
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Tells whether the chemical element specified by type is a halogen.
type | The atom type specifying the chemical element. |
true
if type specifies a halogen, and false
otherwise.
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Tells whether the chemical element specified by type is a noble gas.
type | The atom type specifying the chemical element. |
true
if type specifies a noble gas, and false
otherwise.