Open Babel  3.0
Namespaces | Macros | Functions | Variables
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

◆ ELEMTABLE [1/11]

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

◆ ELEMTABLE [2/11]

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

◆ ELEMTABLE [3/11]

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

◆ ELEMTABLE [4/11]

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

◆ ELEMTABLE [5/11]

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

◆ ELEMTABLE [6/11]

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

◆ ELEMTABLE [7/11]

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

◆ ELEMTABLE [8/11]

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

◆ ELEMTABLE [9/11]

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

◆ ELEMTABLE [10/11]

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

◆ ELEMTABLE [11/11]

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

Variable Documentation

◆ element_symbols

const char* element_symbols[NUMELEMENTS+1]

◆ eneg_allred

double eneg_allred[NUMELEMENTS+1]

◆ cov_rad

double cov_rad[NUMELEMENTS+1]

◆ vdw_rad

double vdw_rad[NUMELEMENTS+1]

◆ maxbonds

unsigned int maxbonds[NUMELEMENTS+1]

◆ atomic_mass

double atomic_mass[NUMELEMENTS+1]

◆ eneg_pauling

double eneg_pauling[NUMELEMENTS+1]

◆ ionization

double ionization[NUMELEMENTS+1]

◆ electron_affinity

double electron_affinity[NUMELEMENTS+1]

◆ rgb

double rgb[NUMELEMENTS+1][3]

◆ element_name

const char* element_name[NUMELEMENTS+1]