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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 |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getAtomicWeight (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
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 |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getRvdw (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getRcovalent (UINT atomicNumber) const |
returns the atom's covalent radius More... | |
double | getRcovalent (const std::string &elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getRcovalent (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getRb0 (UINT atomicNumber) const |
returns the atom's bond radius More... | |
double | getRb0 (const std::string &elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getRb0 (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
int | getDefaultValence (UINT atomicNumber) const |
returns the atom's default valence More... | |
int | getDefaultValence (const std::string &elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
int | getDefaultValence (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
const INT_VECT & | getValenceList (UINT atomicNumber) const |
const INT_VECT & | getValenceList (const std::string &elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
const INT_VECT & | getValenceList (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
int | getNouterElecs (UINT atomicNumber) const |
returns the number of outer shell electrons More... | |
int | getNouterElecs (const std::string &elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
int | getNouterElecs (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
int | getMostCommonIsotope (UINT atomicNumber) const |
returns the number of the most common isotope More... | |
int | getMostCommonIsotope (const std::string &elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
int | getMostCommonIsotope (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getMostCommonIsotopeMass (UINT atomicNumber) const |
returns the mass of the most common isotope More... | |
double | getMostCommonIsotopeMass (const std::string &elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getMostCommonIsotopeMass (const char *elementSymbol) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getMassForIsotope (UINT atomicNumber, UINT isotope) const |
double | getMassForIsotope (const std::string &elementSymbol, UINT isotope) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getMassForIsotope (const char *elementSymbol, UINT isotope) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getAbundanceForIsotope (UINT atomicNumber, UINT isotope) const |
double | getAbundanceForIsotope (const std::string &elementSymbol, UINT isotope) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
double | getAbundanceForIsotope (const char *elementSymbol, UINT isotope) const |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More... | |
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 32 of file PeriodicTable.h.
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Definition at line 47 of file PeriodicTable.h.
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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 280 of file PeriodicTable.h.
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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 273 of file PeriodicTable.h.
References PRECONDITION.
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returns the abundance of a particular isotope; zero if that isotope is unknown.
Definition at line 260 of file PeriodicTable.h.
References PRECONDITION.
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returns the atomic number
Definition at line 71 of file PeriodicTable.h.
References RDKit::StructureCheck::getAtomicNumber().
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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 66 of file PeriodicTable.h.
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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 59 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 163 of file PeriodicTable.h.
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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 PRECONDITION.
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returns the atom's default valence
Definition at line 152 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 255 of file PeriodicTable.h.
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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 248 of file PeriodicTable.h.
References PRECONDITION.
returns the mass of a particular isotope; zero if that isotope is unknown.
Definition at line 235 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 213 of file PeriodicTable.h.
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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 207 of file PeriodicTable.h.
References PRECONDITION.
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returns the number of the most common isotope
Definition at line 202 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 229 of file PeriodicTable.h.
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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 223 of file PeriodicTable.h.
References PRECONDITION.
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returns the mass of the most common isotope
Definition at line 218 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 197 of file PeriodicTable.h.
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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 191 of file PeriodicTable.h.
References PRECONDITION.
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returns the number of outer shell electrons
Definition at line 186 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 147 of file PeriodicTable.h.
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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 141 of file PeriodicTable.h.
References PRECONDITION.
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returns the atom's bond radius
Definition at line 136 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 131 of file PeriodicTable.h.
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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 125 of file PeriodicTable.h.
References PRECONDITION.
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returns the atom's covalent radius
Definition at line 120 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 115 of file PeriodicTable.h.
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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 109 of file PeriodicTable.h.
References PRECONDITION.
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returns the atom's van der Waals radius
Definition at line 104 of file PeriodicTable.h.
References PRECONDITION.
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returns a pointer to the singleton PeriodicTable
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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 181 of file PeriodicTable.h.
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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 175 of file PeriodicTable.h.
References PRECONDITION.
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 170 of file PeriodicTable.h.
References PRECONDITION.
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 296 of file PeriodicTable.h.
References PRECONDITION.