UFFAtomType.hpp

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/* 
 * UFFAtomType.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_FORCEFIELD_UFFATOMTYPE_HPP
#define CDPL_FORCEFIELD_UFFATOMTYPE_HPP
 
 
namespace CDPL
{
 
    namespace ForceField
    {
 
        namespace UFFAtomType
        {
 
            const unsigned int NONE = 0;
 
            const unsigned int H = 1;
 
            const unsigned int H_b = 2;
 
            const unsigned int He_4_4 = 3;
 
            const unsigned int Li = 4;
 
            const unsigned int Be_3_2 = 5;
 
            const unsigned int B_3 = 6;
 
            const unsigned int B_2 = 7;
 
            const unsigned int C_3 = 8;
 
            const unsigned int C_R = 9;
 
            const unsigned int C_2 = 10;
 
            const unsigned int C_1 = 11;
 
            const unsigned int N_3 = 12;
 
            const unsigned int N_R = 13;
 
            const unsigned int N_2 = 14;
 
            const unsigned int N_1 = 15;
 
            const unsigned int O_3 = 16;
 
            const unsigned int O_3_z = 17;
 
            const unsigned int O_R = 18;
 
            const unsigned int O_2 = 19;
 
            const unsigned int O_1 = 20;
 
            const unsigned int F = 21;
 
            const unsigned int Ne_4_4 = 22;
 
            const unsigned int Na = 23;
 
            const unsigned int Mg_3_2 = 24;
 
            const unsigned int Al_3 = 25;
 
            const unsigned int Si_3 = 26;
 
            const unsigned int P_3_3 = 27;
 
            const unsigned int P_3_5 = 28;
 
            const unsigned int P_3_q = 29;
 
            const unsigned int S_3_2 = 30;
 
            const unsigned int S_3_4 = 31;
 
            const unsigned int S_3_6 = 32;
 
            const unsigned int S_R = 33;
 
            const unsigned int S_2 = 34;
 
            const unsigned int Cl = 35;
 
            const unsigned int Ar_4_4 = 36;
 
            const unsigned int K = 37;
 
            const unsigned int Ca_6_2 = 38;
 
            const unsigned int Sc_3_3 = 39;
 
            const unsigned int Ti_3_4 = 40;
 
            const unsigned int Ti_6_4 = 41;
 
            const unsigned int V_3_5 = 42;
 
            const unsigned int Cr_6_3 = 43;
 
            const unsigned int Mn_6_2 = 44;
 
            const unsigned int Fe_3_2 = 45;
 
            const unsigned int Fe_6_2 = 46;
 
            const unsigned int Co_6_3 = 47;
 
            const unsigned int Ni_4_2 = 48;
 
            const unsigned int Cu_3_1 = 49;
 
            const unsigned int Zn_3_2 = 50;
 
            const unsigned int Ga_3_3 = 51;
 
            const unsigned int Ge_3 = 52;
 
            const unsigned int As_3_3 = 53;
 
            const unsigned int Se_3_2 = 54;
 
            const unsigned int Br = 55;
 
            const unsigned int Kr_4_4 = 56;
 
            const unsigned int Rb = 57;
 
            const unsigned int Sr_6_2 = 58;
 
            const unsigned int Y_3_3 = 59;
 
            const unsigned int Zr_3_4 = 60;
 
            const unsigned int Nb_3_5 = 61;
 
            const unsigned int Mo_6_6 = 62;
 
            const unsigned int Mo_3_6 = 63;
 
            const unsigned int Tc_6_5 = 64;
 
            const unsigned int Ru_6_2 = 65;
 
            const unsigned int Rh_6_3 = 66;
 
            const unsigned int Pd_4_2 = 67;
 
            const unsigned int Ag_1_1 = 68;
 
            const unsigned int Cd_3_2 = 69;
 
            const unsigned int In_3_3 = 70;
 
            const unsigned int Sn_3 = 71;
 
            const unsigned int Sb_3_3 = 72;
 
            const unsigned int Te_3_2 = 73;
 
            const unsigned int I = 74;
 
            const unsigned int Xe_4_4 = 75;
 
            const unsigned int Cs = 76;
 
            const unsigned int Ba_6_2 = 77;
 
            const unsigned int La_3_3 = 78;
 
            const unsigned int Ce_6_3 = 79;
 
            const unsigned int Pr_6_3 = 80;
 
            const unsigned int Nd_6_3 = 81;
 
            const unsigned int Pm_6_3 = 82;
 
            const unsigned int Sm_6_3 = 83;
 
            const unsigned int Eu_6_3 = 84;
 
            const unsigned int Gd_6_3 = 85;
 
            const unsigned int Tb_6_3 = 86;
 
            const unsigned int Dy_6_3 = 87;
 
            const unsigned int Ho_6_3 = 88;
 
            const unsigned int Er_6_3 = 89;
 
            const unsigned int Tm_6_3 = 90;
 
            const unsigned int Yb_6_3 = 91;
 
            const unsigned int Lu_6_3 = 92;
 
            const unsigned int Hf_3_4 = 93;
 
            const unsigned int Ta_3_5 = 94;
 
            const unsigned int W_6_6 = 95;
 
            const unsigned int W_3_4 = 96;
 
            const unsigned int W_3_6 = 97;
 
            const unsigned int Re_6_5 = 98;
 
            const unsigned int Re_3_7 = 99;
 
            const unsigned int Os_6_6 = 100;
 
            const unsigned int Ir_6_3 = 101;
 
            const unsigned int Pt_4_2 = 102;
 
            const unsigned int Au_4_3 = 103;
 
            const unsigned int Hg_1_2 = 104;
 
            const unsigned int Tl_3_3 = 105;
 
            const unsigned int Pb_3 = 106;
 
            const unsigned int Bi_3_3 = 107;
 
            const unsigned int Po_3_2 = 108;
 
            const unsigned int At = 109;
 
            const unsigned int Rn_4_4 = 110;
 
            const unsigned int Fr = 111;
 
            const unsigned int Ra_6_2 = 112;
 
            const unsigned int Ac_6_3 = 113;
 
            const unsigned int Th_6_4 = 114;
 
            const unsigned int Pa_6_4 = 115;
 
            const unsigned int U_6_4 = 116;
 
            const unsigned int Np_6_4 = 117;
 
            const unsigned int Pu_6_4 = 118;
 
            const unsigned int Am_6_4 = 119;
 
            const unsigned int Cm_6_3 = 120;
 
            const unsigned int Bk_6_3 = 121;
 
            const unsigned int Cf_6_3 = 122;
 
            const unsigned int Es_6_3 = 123;
 
            const unsigned int Fm_6_3 = 124;
 
            const unsigned int Md_6_3 = 125;
 
            const unsigned int No_6_3 = 126;
 
            const unsigned int Lr_6_3 = 127;
 
            const unsigned int MAX_TYPE = Lr_6_3;
        } // namespace UFFAtomType
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_UFFATOMTYPE_HPP