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Public Member Functions | Static Public Member Functions | List of all members
RDKit::PeriodicTable Class Reference

singleton class for retrieving information about atoms More...

#include <PeriodicTable.h>

Public Member Functions

 ~PeriodicTable ()
 
double getAtomicWeight (UINT atomicNumber) const
 returns the atomic weight
 
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.
 
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.
 
int getAtomicNumber (const char *elementSymbol) const
 returns the atomic number
 
int getAtomicNumber (const std::string &elementSymbol) const
 overload
 
std::string getElementSymbol (UINT atomicNumber) const
 returns the atomic symbol
 
std::string getElementName (UINT atomicNumber) const
 returns the full element name
 
double getRvdw (UINT atomicNumber) const
 returns the atom's van der Waals radius
 
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.
 
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.
 
double getRcovalent (UINT atomicNumber) const
 returns the atom's covalent radius
 
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.
 
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.
 
double getRb0 (UINT atomicNumber) const
 returns the atom's bond radius
 
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.
 
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.
 
int getDefaultValence (UINT atomicNumber) const
 returns the atom's default valence
 
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.
 
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.
 
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.
 
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.
 
int getNouterElecs (UINT atomicNumber) const
 returns the number of outer shell electrons
 
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.
 
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.
 
int getMostCommonIsotope (UINT atomicNumber) const
 returns the number of the most common isotope
 
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.
 
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.
 
double getMostCommonIsotopeMass (UINT atomicNumber) const
 returns the mass of the most common isotope
 
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.
 
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.
 
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.
 
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.
 
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.
 
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.
 
bool moreElectroNegative (UINT anum1, UINT anum2) const
 convenience function to determine which atom is more electronegative
 

Static Public Member Functions

static PeriodicTable * getTable ()
 returns a pointer to the singleton PeriodicTable
 

Detailed Description

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.

Constructor & Destructor Documentation

◆ ~PeriodicTable()

RDKit::PeriodicTable::~PeriodicTable ( )
inline

Definition at line 47 of file PeriodicTable.h.

Member Function Documentation

◆ getAbundanceForIsotope() [1/3]

double RDKit::PeriodicTable::getAbundanceForIsotope ( const char * elementSymbol,
UINT isotope ) const
inline

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 286 of file PeriodicTable.h.

◆ getAbundanceForIsotope() [2/3]

double RDKit::PeriodicTable::getAbundanceForIsotope ( const std::string & elementSymbol,
UINT isotope ) const
inline

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 279 of file PeriodicTable.h.

References PRECONDITION.

◆ getAbundanceForIsotope() [3/3]

double RDKit::PeriodicTable::getAbundanceForIsotope ( UINT atomicNumber,
UINT isotope ) const
inline

returns the abundance of a particular isotope; zero if that isotope is unknown.

Definition at line 266 of file PeriodicTable.h.

References PRECONDITION.

◆ getAtomicNumber() [1/2]

int RDKit::PeriodicTable::getAtomicNumber ( const char * elementSymbol) const
inline

returns the atomic number

Definition at line 71 of file PeriodicTable.h.

◆ getAtomicNumber() [2/2]

int RDKit::PeriodicTable::getAtomicNumber ( const std::string & elementSymbol) const
inline

overload

Definition at line 77 of file PeriodicTable.h.

References POSTCONDITION.

◆ getAtomicWeight() [1/3]

double RDKit::PeriodicTable::getAtomicWeight ( const char * elementSymbol) const
inline

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.

◆ getAtomicWeight() [2/3]

double RDKit::PeriodicTable::getAtomicWeight ( const std::string & elementSymbol) const
inline

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.

◆ getAtomicWeight() [3/3]

double RDKit::PeriodicTable::getAtomicWeight ( UINT atomicNumber) const
inline

returns the atomic weight

Definition at line 53 of file PeriodicTable.h.

References PRECONDITION.

◆ getDefaultValence() [1/3]

int RDKit::PeriodicTable::getDefaultValence ( const char * elementSymbol) const
inline

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.

◆ getDefaultValence() [2/3]

int RDKit::PeriodicTable::getDefaultValence ( const std::string & elementSymbol) const
inline

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.

References PRECONDITION.

◆ getDefaultValence() [3/3]

int RDKit::PeriodicTable::getDefaultValence ( UINT atomicNumber) const
inline

returns the atom's default valence

Definition at line 158 of file PeriodicTable.h.

References PRECONDITION.

◆ getElementName()

std::string RDKit::PeriodicTable::getElementName ( UINT atomicNumber) const
inline

returns the full element name

Definition at line 104 of file PeriodicTable.h.

References PRECONDITION.

◆ getElementSymbol()

std::string RDKit::PeriodicTable::getElementSymbol ( UINT atomicNumber) const
inline

returns the atomic symbol

Definition at line 98 of file PeriodicTable.h.

References PRECONDITION.

◆ getMassForIsotope() [1/3]

double RDKit::PeriodicTable::getMassForIsotope ( const char * elementSymbol,
UINT isotope ) const
inline

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 261 of file PeriodicTable.h.

◆ getMassForIsotope() [2/3]

double RDKit::PeriodicTable::getMassForIsotope ( const std::string & elementSymbol,
UINT isotope ) const
inline

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 254 of file PeriodicTable.h.

References PRECONDITION.

◆ getMassForIsotope() [3/3]

double RDKit::PeriodicTable::getMassForIsotope ( UINT atomicNumber,
UINT isotope ) const
inline

returns the mass of a particular isotope; zero if that isotope is unknown.

Definition at line 241 of file PeriodicTable.h.

References PRECONDITION.

◆ getMostCommonIsotope() [1/3]

int RDKit::PeriodicTable::getMostCommonIsotope ( const char * elementSymbol) const
inline

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.

◆ getMostCommonIsotope() [2/3]

int RDKit::PeriodicTable::getMostCommonIsotope ( const std::string & elementSymbol) const
inline

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.

References PRECONDITION.

◆ getMostCommonIsotope() [3/3]

int RDKit::PeriodicTable::getMostCommonIsotope ( UINT atomicNumber) const
inline

returns the number of the most common isotope

Definition at line 208 of file PeriodicTable.h.

References PRECONDITION.

◆ getMostCommonIsotopeMass() [1/3]

double RDKit::PeriodicTable::getMostCommonIsotopeMass ( const char * elementSymbol) const
inline

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 235 of file PeriodicTable.h.

◆ getMostCommonIsotopeMass() [2/3]

double RDKit::PeriodicTable::getMostCommonIsotopeMass ( const std::string & elementSymbol) const
inline

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.

References PRECONDITION.

◆ getMostCommonIsotopeMass() [3/3]

double RDKit::PeriodicTable::getMostCommonIsotopeMass ( UINT atomicNumber) const
inline

returns the mass of the most common isotope

Definition at line 224 of file PeriodicTable.h.

References PRECONDITION.

◆ getNouterElecs() [1/3]

int RDKit::PeriodicTable::getNouterElecs ( const char * elementSymbol) const
inline

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 203 of file PeriodicTable.h.

◆ getNouterElecs() [2/3]

int RDKit::PeriodicTable::getNouterElecs ( const std::string & elementSymbol) const
inline

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.

References PRECONDITION.

◆ getNouterElecs() [3/3]

int RDKit::PeriodicTable::getNouterElecs ( UINT atomicNumber) const
inline

returns the number of outer shell electrons

Definition at line 192 of file PeriodicTable.h.

References PRECONDITION.

◆ getRb0() [1/3]

double RDKit::PeriodicTable::getRb0 ( const char * elementSymbol) const
inline

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 153 of file PeriodicTable.h.

◆ getRb0() [2/3]

double RDKit::PeriodicTable::getRb0 ( const std::string & elementSymbol) const
inline

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.

References PRECONDITION.

◆ getRb0() [3/3]

double RDKit::PeriodicTable::getRb0 ( UINT atomicNumber) const
inline

returns the atom's bond radius

Definition at line 142 of file PeriodicTable.h.

References PRECONDITION.

◆ getRcovalent() [1/3]

double RDKit::PeriodicTable::getRcovalent ( const char * elementSymbol) const
inline

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.

◆ getRcovalent() [2/3]

double RDKit::PeriodicTable::getRcovalent ( const std::string & elementSymbol) const
inline

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.

References PRECONDITION.

◆ getRcovalent() [3/3]

double RDKit::PeriodicTable::getRcovalent ( UINT atomicNumber) const
inline

returns the atom's covalent radius

Definition at line 126 of file PeriodicTable.h.

References PRECONDITION.

◆ getRvdw() [1/3]

double RDKit::PeriodicTable::getRvdw ( const char * elementSymbol) const
inline

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 121 of file PeriodicTable.h.

◆ getRvdw() [2/3]

double RDKit::PeriodicTable::getRvdw ( const std::string & elementSymbol) const
inline

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.

References PRECONDITION.

◆ getRvdw() [3/3]

double RDKit::PeriodicTable::getRvdw ( UINT atomicNumber) const
inline

returns the atom's van der Waals radius

Definition at line 110 of file PeriodicTable.h.

References PRECONDITION.

◆ getTable()

static PeriodicTable * RDKit::PeriodicTable::getTable ( )
static

returns a pointer to the singleton PeriodicTable

◆ getValenceList() [1/3]

const INT_VECT & RDKit::PeriodicTable::getValenceList ( const char * elementSymbol) const
inline

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 187 of file PeriodicTable.h.

◆ getValenceList() [2/3]

const INT_VECT & RDKit::PeriodicTable::getValenceList ( const std::string & elementSymbol) const
inline

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.

References PRECONDITION.

◆ getValenceList() [3/3]

const INT_VECT & RDKit::PeriodicTable::getValenceList ( UINT atomicNumber) const
inline

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 176 of file PeriodicTable.h.

References PRECONDITION.

◆ moreElectroNegative()

bool RDKit::PeriodicTable::moreElectroNegative ( UINT anum1,
UINT anum2 ) const
inline

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

  • the atom with the higher number of outer shell electrons is considered more electronegative
  • if the # of outer shell elecs are the same the atom with the lower atomic weight is more electronegative

Definition at line 302 of file PeriodicTable.h.

References PRECONDITION.

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