singleton class for retrieving information about atoms More...

#include <PeriodicTable.h>

Public Member Functions
	PeriodicTable (const PeriodicTable &)=delete
PeriodicTable &	operator= (const PeriodicTable &)=delete
	~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
UINT	getMaxAtomicNumber () const
	returns the maximum recognized atomic number
UINT	getRow (UINT atomicNumber) const
	returns the row of the periodic table
UINT	getRow (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.
UINT	getRow (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.

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 ( const PeriodicTable & )

delete

References PeriodicTable().

Referenced by getTable(), operator=(), and PeriodicTable().

◆ ~PeriodicTable()

RDKit::PeriodicTable::~PeriodicTable ( )

inline

Definition at line 49 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 288 of file PeriodicTable.h.

References getAbundanceForIsotope().

◆ 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 281 of file PeriodicTable.h.

References getAbundanceForIsotope(), and 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 268 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getAbundanceForIsotope(), and getAbundanceForIsotope().

◆ getAtomicNumber() [1/2]

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

inline

returns the atomic number

Definition at line 73 of file PeriodicTable.h.

References getAtomicNumber().

Referenced by getAtomicNumber().

◆ getAtomicNumber() [2/2]

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

inline

overload

Definition at line 79 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 68 of file PeriodicTable.h.

References getAtomicWeight().

◆ 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 61 of file PeriodicTable.h.

References PRECONDITION.

◆ getAtomicWeight() [3/3]

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

inline

returns the atomic weight

Definition at line 55 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getAtomicWeight().

◆ 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 171 of file PeriodicTable.h.

References getDefaultValence().

◆ 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 165 of file PeriodicTable.h.

References getDefaultValence(), and PRECONDITION.

◆ getDefaultValence() [3/3]

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

inline

returns the atom's default valence

Definition at line 160 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getDefaultValence(), and getDefaultValence().

◆ getElementName()

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

inline

returns the full element name

Definition at line 106 of file PeriodicTable.h.

References PRECONDITION.

◆ getElementSymbol()

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

inline

returns the atomic symbol

Definition at line 100 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 263 of file PeriodicTable.h.

References getMassForIsotope().

◆ 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 256 of file PeriodicTable.h.

References getMassForIsotope(), and 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 243 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getMassForIsotope(), and getMassForIsotope().

◆ getMaxAtomicNumber()

UINT RDKit::PeriodicTable::getMaxAtomicNumber ( ) const

inline

returns the maximum recognized atomic number

Definition at line 322 of file PeriodicTable.h.

◆ 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 221 of file PeriodicTable.h.

References getMostCommonIsotope().

◆ 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 215 of file PeriodicTable.h.

References getMostCommonIsotope(), and PRECONDITION.

◆ getMostCommonIsotope() [3/3]

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

inline

returns the number of the most common isotope

Definition at line 210 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getMostCommonIsotope(), and getMostCommonIsotope().

◆ 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 237 of file PeriodicTable.h.

References getMostCommonIsotopeMass().

◆ 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 231 of file PeriodicTable.h.

References getMostCommonIsotopeMass(), and PRECONDITION.

◆ getMostCommonIsotopeMass() [3/3]

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

inline

returns the mass of the most common isotope

Definition at line 226 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getMostCommonIsotopeMass(), and getMostCommonIsotopeMass().

◆ 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 205 of file PeriodicTable.h.

References getNouterElecs().

◆ 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 199 of file PeriodicTable.h.

References getNouterElecs(), and PRECONDITION.

◆ getNouterElecs() [3/3]

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

inline

returns the number of outer shell electrons

Definition at line 194 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getNouterElecs(), getNouterElecs(), and moreElectroNegative().

◆ 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 155 of file PeriodicTable.h.

References getRb0().

◆ 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 149 of file PeriodicTable.h.

References getRb0(), and PRECONDITION.

◆ getRb0() [3/3]

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

inline

returns the atom's bond radius

Definition at line 144 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getRb0(), and getRb0().

◆ 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 139 of file PeriodicTable.h.

References getRcovalent().

◆ 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 133 of file PeriodicTable.h.

References getRcovalent(), and PRECONDITION.

◆ getRcovalent() [3/3]

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

inline

returns the atom's covalent radius

Definition at line 128 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getRcovalent(), and getRcovalent().

◆ getRow() [1/3]

UINT RDKit::PeriodicTable::getRow ( 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 335 of file PeriodicTable.h.

References getRow().

◆ getRow() [2/3]

UINT RDKit::PeriodicTable::getRow ( 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 329 of file PeriodicTable.h.

References getRow(), and PRECONDITION.

◆ getRow() [3/3]

UINT RDKit::PeriodicTable::getRow ( UINT atomicNumber ) const

inline

returns the row of the periodic table

Definition at line 324 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getRow(), and getRow().

◆ 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 123 of file PeriodicTable.h.

References getRvdw().

◆ 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 117 of file PeriodicTable.h.

References getRvdw(), and PRECONDITION.

◆ getRvdw() [3/3]

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

inline

returns the atom's van der Waals radius

Definition at line 112 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getRvdw(), and getRvdw().

◆ getTable()

PeriodicTable * RDKit::PeriodicTable::getTable ( )

static

returns a pointer to the singleton PeriodicTable

References 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 189 of file PeriodicTable.h.

References getValenceList().

◆ 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 183 of file PeriodicTable.h.

References getValenceList(), and 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 178 of file PeriodicTable.h.

References PRECONDITION.

Referenced by getValenceList(), and getValenceList().

◆ 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 304 of file PeriodicTable.h.

References getNouterElecs(), and PRECONDITION.

◆ operator=()

PeriodicTable & RDKit::PeriodicTable::operator= ( const PeriodicTable & )

delete

References PeriodicTable().

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

PeriodicTable.h

Public Member Functions

Static Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ PeriodicTable()

◆ ~PeriodicTable()

Member Function Documentation

◆ getAbundanceForIsotope() [1/3]

◆ getAbundanceForIsotope() [2/3]

◆ getAbundanceForIsotope() [3/3]

◆ getAtomicNumber() [1/2]

◆ getAtomicNumber() [2/2]

◆ getAtomicWeight() [1/3]

◆ getAtomicWeight() [2/3]

◆ getAtomicWeight() [3/3]

◆ getDefaultValence() [1/3]

◆ getDefaultValence() [2/3]

◆ getDefaultValence() [3/3]

◆ getElementName()

◆ getElementSymbol()

◆ getMassForIsotope() [1/3]

◆ getMassForIsotope() [2/3]

◆ getMassForIsotope() [3/3]

◆ getMaxAtomicNumber()

◆ getMostCommonIsotope() [1/3]

◆ getMostCommonIsotope() [2/3]

◆ getMostCommonIsotope() [3/3]

◆ getMostCommonIsotopeMass() [1/3]

◆ getMostCommonIsotopeMass() [2/3]

◆ getMostCommonIsotopeMass() [3/3]

◆ getNouterElecs() [1/3]

◆ getNouterElecs() [2/3]

◆ getNouterElecs() [3/3]

◆ getRb0() [1/3]

◆ getRb0() [2/3]

◆ getRb0() [3/3]

◆ getRcovalent() [1/3]

◆ getRcovalent() [2/3]

◆ getRcovalent() [3/3]

◆ getRow() [1/3]

◆ getRow() [2/3]

◆ getRow() [3/3]

◆ getRvdw() [1/3]

◆ getRvdw() [2/3]

◆ getRvdw() [3/3]

◆ getTable()

◆ getValenceList() [1/3]

◆ getValenceList() [2/3]

◆ getValenceList() [3/3]

◆ moreElectroNegative()

◆ operator=()