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