SybylAtomType.hpp

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/* 
 * SybylAtomType.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_SYBYLATOMTYPE_HPP
#define CDPL_CHEM_SYBYLATOMTYPE_HPP
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        namespace SybylAtomType
        {
 
            const unsigned int UNKNOWN = 0;
 
            const unsigned int C_3 = 1;
 
            const unsigned int C_2 = 2;
 
            const unsigned int C_1 = 3;
 
            const unsigned int C_ar = 4;
 
            const unsigned int C_cat = 5;
 
            const unsigned int N_3 = 6;
 
            const unsigned int N_2 = 7;
 
            const unsigned int N_1 = 8;
 
            const unsigned int N_ar = 9;
 
            const unsigned int N_am = 10;
 
            const unsigned int N_pl3 = 11;
 
            const unsigned int N_4 = 12;
 
            const unsigned int O_3 = 13;
 
            const unsigned int O_2 = 14;
 
            const unsigned int O_co2 = 15;
 
            const unsigned int O_spc = 16;
 
            const unsigned int O_t3p = 17;
 
            const unsigned int S_3 = 18;
 
            const unsigned int S_2 = 19;
 
            const unsigned int S_O = 20;
 
            const unsigned int S_O2 = 21;
 
            const unsigned int P_3 = 22;
 
            const unsigned int F = 23;
 
            const unsigned int H = 24;
 
            const unsigned int H_spc = 25;
 
            const unsigned int H_t3p = 26;
 
            const unsigned int LP = 27;
 
            const unsigned int Du = 28;
 
            const unsigned int Du_C = 29;
 
            const unsigned int Any = 30;
 
            const unsigned int Hal = 31;
 
            const unsigned int Het = 32;
 
            const unsigned int Hev = 33;
 
            const unsigned int Li = 34;
 
            const unsigned int Na = 35;
 
            const unsigned int Mg = 36;
 
            const unsigned int Al = 37;
 
            const unsigned int Si = 38;
 
            const unsigned int K = 39;
 
            const unsigned int Ca = 40;
 
            const unsigned int Cr_th = 41;
 
            const unsigned int Cr_oh = 42;
 
            const unsigned int Mn = 43;
 
            const unsigned int Fe = 44;
 
            const unsigned int Co_oh = 45;
 
            const unsigned int Cu = 46;
 
            const unsigned int Cl = 47;
 
            const unsigned int Br = 48;
 
            const unsigned int I = 49;
 
            const unsigned int Zn = 50;
 
            const unsigned int Se = 51;
 
            const unsigned int Mo = 52;
 
            const unsigned int Sn = 53;
 
            const unsigned int MAX_DEFAULT_TYPE = Sn;
 
            const unsigned int B = 54;
 
            const unsigned int Pt = 55;
 
            const unsigned int MAX_TYPE = Pt;
        } // namespace SybylAtomType
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_SYBYLATOMTYPE_HPP