elements.h

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/**********************************************************************
Copyright (C) 2017 Noel M. O'Boyle

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/
#ifndef OB_ELEMENTS_H
#define OB_ELEMENTS_H

#include <openbabel/babelconfig.h>

namespace OpenBabel
{
  namespace OBElements {

    OBAPI const char* GetSymbol(unsigned int atomic_number);
    OBAPI const char* GetName(unsigned int atomic_number);
    OBAPI double GetMass(unsigned int atomic_number);
    OBAPI double GetExactMass(unsigned int atomic_number, unsigned int isotope=0);
    //  //! \return the atomic number matching the element symbol
    OBAPI unsigned int GetAtomicNum(const char* ptr);
    OBAPI double GetAllredRochowElectroNeg(unsigned int atomic_number);
    OBAPI double GetCovalentRad(unsigned int atomic_number);
    OBAPI double GetVdwRad(unsigned int atomic_number);
    OBAPI double GetElectronAffinity(unsigned int atomic_number);
    OBAPI double GetIonization(unsigned int atomic_number);
    OBAPI unsigned int GetMaxBonds(unsigned int atomic_number);
    OBAPI double GetElectroNeg(unsigned int atomic_number);
    OBAPI void GetRGB(unsigned int atomic_number, double *r, double *g, double *b);
    const unsigned int Hydrogen = 1; // H
    const unsigned int Helium = 2; // He
    const unsigned int Lithium = 3; // Li
    const unsigned int Beryllium = 4; // Be
    const unsigned int Boron = 5; // B
    const unsigned int Carbon = 6; // C
    const unsigned int Nitrogen = 7; // N
    const unsigned int Oxygen = 8; // O
    const unsigned int Fluorine = 9; // F
    const unsigned int Neon = 10; // Ne
    const unsigned int Sodium = 11; // Na
    const unsigned int Magnesium = 12; // Mg
    const unsigned int Aluminium = 13; // Al
    const unsigned int Silicon = 14; // Si
    const unsigned int Phosphorus = 15; // P
    const unsigned int Sulfur = 16; // S
    const unsigned int Chlorine = 17; // Cl
    const unsigned int Argon = 18; // Ar
    const unsigned int Potassium = 19; // K
    const unsigned int Calcium = 20; // Ca
    const unsigned int Scandium = 21; // Sc
    const unsigned int Titanium = 22; // Ti
    const unsigned int Vanadium = 23; // V
    const unsigned int Chromium = 24; // Cr
    const unsigned int Manganese = 25; // Mn
    const unsigned int Iron = 26; // Fe
    const unsigned int Cobalt = 27; // Co
    const unsigned int Nickel = 28; // Ni
    const unsigned int Copper = 29; // Cu
    const unsigned int Zinc = 30; // Zn
    const unsigned int Gallium = 31; // Ga
    const unsigned int Germanium = 32; // Ge
    const unsigned int Arsenic = 33; // As
    const unsigned int Selenium = 34; // Se
    const unsigned int Bromine = 35; // Br
    const unsigned int Krypton = 36; // Kr
    const unsigned int Rubidium = 37; // Rb
    const unsigned int Strontium = 38; // Sr
    const unsigned int Yttrium = 39; // Y
    const unsigned int Zirconium = 40; // Zr
    const unsigned int Niobium = 41; // Nb
    const unsigned int Molybdenum = 42; // Mo
    const unsigned int Technetium = 43; // Tc
    const unsigned int Ruthenium = 44; // Ru
    const unsigned int Rhodium = 45; // Rh
    const unsigned int Palladium = 46; // Pd
    const unsigned int Silver = 47; // Ag
    const unsigned int Cadmium = 48; // Cd
    const unsigned int Indium = 49; // In
    const unsigned int Tin = 50; // Sn
    const unsigned int Antimony = 51; // Sb
    const unsigned int Tellurium = 52; // Te
    const unsigned int Iodine = 53; // I
    const unsigned int Xenon = 54; // Xe
    const unsigned int Caesium = 55; // Cs
    const unsigned int Barium = 56; // Ba
    const unsigned int Lanthanum = 57; // La
    const unsigned int Cerium = 58; // Ce
    const unsigned int Praseodymium = 59; // Pr
    const unsigned int Neodymium = 60; // Nd
    const unsigned int Promethium = 61; // Pm
    const unsigned int Samarium = 62; // Sm
    const unsigned int Europium = 63; // Eu
    const unsigned int Gadolinium = 64; // Gd
    const unsigned int Terbium = 65; // Tb
    const unsigned int Dysprosium = 66; // Dy
    const unsigned int Holmium = 67; // Ho
    const unsigned int Erbium = 68; // Er
    const unsigned int Thulium = 69; // Tm
    const unsigned int Ytterbium = 70; // Yb
    const unsigned int Lutetium = 71; // Lu
    const unsigned int Hafnium = 72; // Hf
    const unsigned int Tantalum = 73; // Ta
    const unsigned int Tungsten = 74; // W
    const unsigned int Rhenium = 75; // Re
    const unsigned int Osmium = 76; // Os
    const unsigned int Iridium = 77; // Ir
    const unsigned int Platinum = 78; // Pt
    const unsigned int Gold = 79; // Au
    const unsigned int Mercury = 80; // Hg
    const unsigned int Thallium = 81; // Tl
    const unsigned int Lead = 82; // Pb
    const unsigned int Bismuth = 83; // Bi
    const unsigned int Polonium = 84; // Po
    const unsigned int Astatine = 85; // At
    const unsigned int Radon = 86; // Rn
    const unsigned int Francium = 87; // Fr
    const unsigned int Radium = 88; // Ra
    const unsigned int Actinium = 89; // Ac
    const unsigned int Thorium = 90; // Th
    const unsigned int Protactinium = 91; // Pa
    const unsigned int Uranium = 92; // U
    const unsigned int Neptunium = 93; // Np
    const unsigned int Plutonium = 94; // Pu
    const unsigned int Americium = 95; // Am
    const unsigned int Curium = 96; // Cm
    const unsigned int Berkelium = 97; // Bk
    const unsigned int Californium = 98; // Cf
    const unsigned int Einsteinium = 99; // Es
    const unsigned int Fermium = 100; // Fm
    const unsigned int Mendelevium = 101; // Md
    const unsigned int Nobelium = 102; // No
    const unsigned int Lawrencium = 103; // Lr
    const unsigned int Rutherfordium = 104; // Rf
    const unsigned int Dubnium = 105; // Db
    const unsigned int Seaborgium = 106; // Sg
    const unsigned int Bohrium = 107; // Bh
    const unsigned int Hassium = 108; // Hs
    const unsigned int Meitnerium = 109; // Mt
    const unsigned int Darmstadtium = 110; // Ds
    const unsigned int Roentgenium = 111; // Rg
    const unsigned int Copernicium = 112; // Cn
    const unsigned int Nihonium = 113; // Nh
    const unsigned int Flerovium = 114; // Fl
    const unsigned int Moscovium = 115; // Mc
    const unsigned int Livermorium = 116; // Lv
    const unsigned int Tennessine = 117; // Ts
    const unsigned int Oganesson = 118; // Og

  }
}

#endif //OB_ELEMENTS_H