elements.cpp File Reference

#include <openbabel/elements.h>
#include <vector>
#include "elementtable.h"

Namespaces
	OpenBabel
	OpenBabel::OBElements

Macros
#define	NUMELEMENTS   118
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   #B
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   C
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   D
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   F
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   G
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   H
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   I
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   J
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   K
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   {L, M, N}
#define	ELEMTABLE(A, B, C, D, E, F, G, H, I, J, K, L, M, N, O)   #O

Functions
const char *	GetSymbol (unsigned int atomic_number)
const char *	GetName (unsigned int atomic_number)
double	GetMass (unsigned int atomic_number)
double	GetAllredRochowElectroNeg (unsigned int atomic_number)
double	GetCovalentRad (unsigned int atomic_number)
double	GetVdwRad (unsigned int atomic_number)
double	GetElectronAffinity (unsigned int atomic_number)
double	GetIonization (unsigned int atomic_number)
unsigned int	GetMaxBonds (unsigned int atomic_number)
double	GetElectroNeg (unsigned int atomic_number)
void	GetRGB (unsigned int atomic_number, double *r, double *g, double *b)
unsigned int	GetAtomicNum (const char *ptr)
double	GetExactMass (unsigned int atomic_number, unsigned int isotope=0)

Variables
const char *	element_symbols [NUMELEMENTS+1]
double	eneg_allred [NUMELEMENTS+1]
double	cov_rad [NUMELEMENTS+1]
double	vdw_rad [NUMELEMENTS+1]
unsigned int	maxbonds [NUMELEMENTS+1]
double	atomic_mass [NUMELEMENTS+1]
double	eneg_pauling [NUMELEMENTS+1]
double	ionization [NUMELEMENTS+1]
double	electron_affinity [NUMELEMENTS+1]
double	rgb [NUMELEMENTS+1][3]
const char *	element_name [NUMELEMENTS+1]

Macro Definition Documentation

NUMELEMENTS

#define NUMELEMENTS   118

Referenced by OpenBabel::OBElements::GetAllredRochowElectroNeg(), OpenBabel::OBElements::GetCovalentRad(), OpenBabel::OBElements::GetElectronAffinity(), OpenBabel::OBElements::GetElectroNeg(), OpenBabel::OBElements::GetIonization(), OpenBabel::OBElements::GetMass(), OpenBabel::OBElements::GetMaxBonds(), OpenBabel::OBElements::GetName(), OpenBabel::OBElements::GetRGB(), OpenBabel::OBElements::GetSymbol(), and OpenBabel::OBElements::GetVdwRad().

ELEMTABLE [1/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		#B

ELEMTABLE [2/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		C

ELEMTABLE [3/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		D

ELEMTABLE [4/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		F

ELEMTABLE [5/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		G

ELEMTABLE [6/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		H

ELEMTABLE [7/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		I

ELEMTABLE [8/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		J

ELEMTABLE [9/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		K

ELEMTABLE [10/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		{L, M, N}

ELEMTABLE [11/11]

#define ELEMTABLE	(		A,
			B,
			C,
			D,
			E,
			F,
			G,
			H,
			I,
			J,
			K,
			L,
			M,
			N,
			O
	)		#O

Variable Documentation

element_symbols

const char* element_symbols[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetSymbol().

eneg_allred

double eneg_allred[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetAllredRochowElectroNeg().

cov_rad

double cov_rad[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetCovalentRad().

vdw_rad

double vdw_rad[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetVdwRad().

maxbonds

unsigned int maxbonds[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetMaxBonds().

atomic_mass

double atomic_mass[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetMass().

eneg_pauling

double eneg_pauling[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetElectroNeg().

ionization

double ionization[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetIonization().

electron_affinity

double electron_affinity[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetElectronAffinity().

rgb

double rgb[NUMELEMENTS+1][3]

Referenced by OpenBabel::OBElements::GetRGB().

element_name

const char* element_name[NUMELEMENTS+1]

Referenced by OpenBabel::OBElements::GetName().