AtomType.hpp

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/* 
 * AtomType.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public
 * License as published by the Free Software Foundation; either
 * version 2 of the License, or (at your option) any later version.
 *
 * This library 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
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_CHEM_ATOMTYPE_HPP
#define CDPL_CHEM_ATOMTYPE_HPP
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        namespace AtomType
        {
 
            const unsigned int UNKNOWN = 0;
 
            const unsigned int H = 1;
 
            const unsigned int D = 1;
 
            const unsigned int T = 1;
 
            const unsigned int He = 2;
 
            const unsigned int Li = 3;
 
            const unsigned int Be = 4;
 
            const unsigned int B = 5;
 
            const unsigned int C = 6;
 
            const unsigned int N = 7;
 
            const unsigned int O = 8;
 
            const unsigned int F = 9;
 
            const unsigned int Ne = 10;
 
            const unsigned int Na = 11;
 
            const unsigned int Mg = 12;
 
            const unsigned int Al = 13;
 
            const unsigned int Si = 14;
 
            const unsigned int P = 15;
 
            const unsigned int S = 16;
 
            const unsigned int Cl = 17;
 
            const unsigned int Ar = 18;
 
            const unsigned int K = 19;
 
            const unsigned int Ca = 20;
 
            const unsigned int Sc = 21;
 
            const unsigned int Ti = 22;
 
            const unsigned int V = 23;
 
            const unsigned int Cr = 24;
 
            const unsigned int Mn = 25;
 
            const unsigned int Fe = 26;
 
            const unsigned int Co = 27;
 
            const unsigned int Ni = 28;
 
            const unsigned int Cu = 29;
 
            const unsigned int Zn = 30;
 
            const unsigned int Ga = 31;
 
            const unsigned int Ge = 32;
 
            const unsigned int As = 33;
 
            const unsigned int Se = 34;
 
            const unsigned int Br = 35;
 
            const unsigned int Kr = 36;
 
            const unsigned int Rb = 37;
 
            const unsigned int Sr = 38;
 
            const unsigned int Y = 39;
 
            const unsigned int Zr = 40;
 
            const unsigned int Nb = 41;
 
            const unsigned int Mo = 42;
 
            const unsigned int Tc = 43;
 
            const unsigned int Ru = 44;
 
            const unsigned int Rh = 45;
 
            const unsigned int Pd = 46;
 
            const unsigned int Ag = 47;
 
            const unsigned int Cd = 48;
 
            const unsigned int In = 49;
 
            const unsigned int Sn = 50;
 
            const unsigned int Sb = 51;
 
            const unsigned int Te = 52;
 
            const unsigned int I = 53;
 
            const unsigned int Xe = 54;
 
            const unsigned int Cs = 55;
 
            const unsigned int Ba = 56;
 
            const unsigned int La = 57;
 
            const unsigned int Ce = 58;
 
            const unsigned int Pr = 59;
 
            const unsigned int Nd = 60;
 
            const unsigned int Pm = 61;
 
            const unsigned int Sm = 62;
 
            const unsigned int Eu = 63;
 
            const unsigned int Gd = 64;
 
            const unsigned int Tb = 65;
 
            const unsigned int Dy = 66;
 
            const unsigned int Ho = 67;
 
            const unsigned int Er = 68;
 
            const unsigned int Tm = 69;
 
            const unsigned int Yb = 70;
 
            const unsigned int Lu = 71;
 
            const unsigned int Hf = 72;
 
            const unsigned int Ta = 73;
 
            const unsigned int W = 74;
 
            const unsigned int Re = 75;
 
            const unsigned int Os = 76;
 
            const unsigned int Ir = 77;
 
            const unsigned int Pt = 78;
 
            const unsigned int Au = 79;
 
            const unsigned int Hg = 80;
 
            const unsigned int Tl = 81;
 
            const unsigned int Pb = 82;
 
            const unsigned int Bi = 83;
 
            const unsigned int Po = 84;
 
            const unsigned int At = 85;
 
            const unsigned int Rn = 86;
 
            const unsigned int Fr = 87;
 
            const unsigned int Ra = 88;
 
            const unsigned int Ac = 89;
 
            const unsigned int Th = 90;
 
            const unsigned int Pa = 91;
 
            const unsigned int U = 92;
 
            const unsigned int Np = 93;
 
            const unsigned int Pu = 94;
 
            const unsigned int Am = 95;
 
            const unsigned int Cm = 96;
 
            const unsigned int Bk = 97;
 
            const unsigned int Cf = 98;
 
            const unsigned int Es = 99;
 
            const unsigned int Fm = 100;
 
            const unsigned int Md = 101;
 
            const unsigned int No = 102;
 
            const unsigned int Lr = 103;
 
            const unsigned int Rf = 104;
 
            const unsigned int Db = 105;
 
            const unsigned int Sg = 106;
 
            const unsigned int Bh = 107;
 
            const unsigned int Hs = 108;
 
            const unsigned int Mt = 109;
 
            const unsigned int MAX_ATOMIC_NO = Mt;
 
            const unsigned int A = MAX_ATOMIC_NO + 1;
 
            const unsigned int AH = MAX_ATOMIC_NO + 2;
 
            const unsigned int Q = MAX_ATOMIC_NO + 3;
 
            const unsigned int QH = MAX_ATOMIC_NO + 4;
 
            const unsigned int M = MAX_ATOMIC_NO + 5;
 
            const unsigned int MH = MAX_ATOMIC_NO + 6;
 
            const unsigned int X = MAX_ATOMIC_NO + 7;
 
            const unsigned int XH = MAX_ATOMIC_NO + 8;
 
            const unsigned int ANY = MAX_ATOMIC_NO + 9;
 
            const unsigned int HET = MAX_ATOMIC_NO + 10;
 
            const unsigned int MAX_TYPE = HET;
        } // namespace AtomType
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_ATOMTYPE_HPP