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RDKit
Open-source cheminformatics and machine learning.
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singleton class for retrieving information about atoms More...
#include <PeriodicTable.h>
Public Member Functions | |
~PeriodicTable () | |
double | getAtomicWeight (UINT atomicNumber) const |
returns the atomic weight More... | |
double | getAtomicWeight (const std::string &elementSymbol) const |
double | getAtomicWeight (const char *elementSymbol) const |
int | getAtomicNumber (const char *elementSymbol) const |
returns the atomic number More... | |
int | getAtomicNumber (const std::string &elementSymbol) const |
overload More... | |
std::string | getElementSymbol (UINT atomicNumber) const |
returns the atomic symbol More... | |
double | getRvdw (UINT atomicNumber) const |
returns the atom's van der Waals radius More... | |
double | getRvdw (const std::string &elementSymbol) const |
double | getRvdw (const char *elementSymbol) const |
double | getRcovalent (UINT atomicNumber) const |
returns the atom's covalent radius More... | |
double | getRcovalent (const std::string &elementSymbol) const |
double | getRcovalent (const char *elementSymbol) const |
double | getRb0 (UINT atomicNumber) const |
returns the atom's bond radius More... | |
double | getRb0 (const std::string &elementSymbol) const |
double | getRb0 (const char *elementSymbol) const |
int | getDefaultValence (UINT atomicNumber) const |
returns the atom's default valence More... | |
int | getDefaultValence (const std::string &elementSymbol) const |
int | getDefaultValence (const char *elementSymbol) const |
const INT_VECT & | getValenceList (UINT atomicNumber) const |
const INT_VECT & | getValenceList (const std::string &elementSymbol) const |
const INT_VECT & | getValenceList (const char *elementSymbol) const |
int | getNouterElecs (UINT atomicNumber) const |
returns the number of outer shell electrons More... | |
int | getNouterElecs (const std::string &elementSymbol) const |
int | getNouterElecs (const char *elementSymbol) const |
int | getMostCommonIsotope (UINT atomicNumber) const |
returns the number of the most common isotope More... | |
int | getMostCommonIsotope (const std::string &elementSymbol) const |
int | getMostCommonIsotope (const char *elementSymbol) const |
double | getMostCommonIsotopeMass (UINT atomicNumber) const |
returns the mass of the most common isotope More... | |
double | getMostCommonIsotopeMass (const std::string &elementSymbol) const |
double | getMostCommonIsotopeMass (const char *elementSymbol) const |
double | getMassForIsotope (UINT atomicNumber, UINT isotope) const |
double | getMassForIsotope (const std::string &elementSymbol, UINT isotope) const |
double | getMassForIsotope (const char *elementSymbol, UINT isotope) const |
double | getAbundanceForIsotope (UINT atomicNumber, UINT isotope) const |
double | getAbundanceForIsotope (const std::string &elementSymbol, UINT isotope) const |
double | getAbundanceForIsotope (const char *elementSymbol, UINT isotope) const |
bool | moreElectroNegative (UINT anum1, UINT anum2) const |
convenience function to determine which atom is more electronegative More... | |
Static Public Member Functions | |
static PeriodicTable * | getTable () |
returns a pointer to the singleton PeriodicTable More... | |
singleton class for retrieving information about atoms
Use the singleton like this:
const PeriodicTable *tbl = PeriodicTable::getTable(); tbl->getAtomicWeight(6); // get atomic weight for Carbon tbl->getAtomicWeight("C"); // get atomic weight for Carbon
Definition at line 31 of file PeriodicTable.h.
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Definition at line 48 of file PeriodicTable.h.
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returns the abundance of a particular isotope; zero if that isotope is unknown.
Definition at line 247 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getAbundanceForIsotope().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 258 of file PeriodicTable.h.
References getAbundanceForIsotope(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 263 of file PeriodicTable.h.
References getAbundanceForIsotope().
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returns the atomic number
Definition at line 73 of file PeriodicTable.h.
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returns the atomic weight
Definition at line 55 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getAtomicWeight().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 61 of file PeriodicTable.h.
References PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 68 of file PeriodicTable.h.
References getAtomicWeight().
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returns the atom's default valence
Definition at line 147 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getDefaultValence().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 152 of file PeriodicTable.h.
References getDefaultValence(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 157 of file PeriodicTable.h.
References getDefaultValence().
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returns the mass of a particular isotope; zero if that isotope is unknown.
Definition at line 226 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getMassForIsotope().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 237 of file PeriodicTable.h.
References getMassForIsotope(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 242 of file PeriodicTable.h.
References getMassForIsotope().
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returns the number of the most common isotope
Definition at line 194 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getMostCommonIsotope().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 199 of file PeriodicTable.h.
References getMostCommonIsotope(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 204 of file PeriodicTable.h.
References getMostCommonIsotope().
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returns the mass of the most common isotope
Definition at line 209 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getMostCommonIsotopeMass().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 214 of file PeriodicTable.h.
References getMostCommonIsotopeMass(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 219 of file PeriodicTable.h.
References getMostCommonIsotopeMass().
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returns the number of outer shell electrons
Definition at line 179 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getNouterElecs(), and moreElectroNegative().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 184 of file PeriodicTable.h.
References getNouterElecs(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 189 of file PeriodicTable.h.
References getNouterElecs().
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returns the atom's bond radius
Definition at line 132 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getRb0().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 137 of file PeriodicTable.h.
References getRb0(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 142 of file PeriodicTable.h.
References getRb0().
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returns the atom's covalent radius
Definition at line 117 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getRcovalent().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 122 of file PeriodicTable.h.
References getRcovalent(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 127 of file PeriodicTable.h.
References getRcovalent().
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returns the atom's van der Waals radius
Definition at line 102 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getRvdw().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 107 of file PeriodicTable.h.
References getRvdw(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 112 of file PeriodicTable.h.
References getRvdw().
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returns a pointer to the singleton PeriodicTable
returns a vector of all stable valences. For atoms where we really don't have any idea what a reasonable maximum valence is (like transition metals), the vector ends with -1
Definition at line 164 of file PeriodicTable.h.
References PRECONDITION.
Referenced by getValenceList().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 169 of file PeriodicTable.h.
References getValenceList(), and PRECONDITION.
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 174 of file PeriodicTable.h.
References getValenceList().
convenience function to determine which atom is more electronegative
check if atom with atomic number anum1
is more electronegative than the one with anum2
this is rather lame but here is how we do it
Definition at line 280 of file PeriodicTable.h.
References getNouterElecs(), and PRECONDITION.