stage/include/ost/qa/atom_types.hh

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//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2010 by the OpenStructure authors
//
// 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 3.0 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; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
//------------------------------------------------------------------------------
#ifndef OST_QA_ATOM_TYPES_HH
#define OST_QA_ATOM_TYPES_HH

#include <ost/qa/amino_acids.hh>

namespace ost { namespace qa {

namespace atom {

  // list of chemically distinguishable atoms. 
  typedef enum {
    O_GLY = 0,
    N_GLY,
    C_GLY,    
    C_GLY_A,

    O_ALA,
    N_ALA,
    C_ALA,    
    C_ALA_A,
    C_ALA_B,

    O_VAL,
    N_VAL,
    C_VAL,    
    C_VAL_A,
    C_VAL_B,
    C_VAL_G,

    O_LEU,
    N_LEU,
    C_LEU,  
    C_LEU_A,
    C_LEU_B,
    C_LEU_G,
    C_LEU_D,  

    O_ILE,
    N_ILE,
    C_ILE,
    C_ILE_A,
    C_ILE_B,
    C_ILE_G1,
    C_ILE_G2,
    C_ILE_D1,

    O_THR,
    N_THR,
    C_THR,
    C_THR_A,
    C_THR_B,
    O_THR_G1,
    C_THR_G2,

    O_SER,
    N_SER,
    C_SER,
    C_SER_A,
    C_SER_B,
    O_SER_G,

    O_CYS,
    N_CYS,
    C_CYS,
    C_CYS_A,
    C_CYS_B,
    S_CYS_G,    

    O_MET,
    N_MET,
    C_MET,
    C_MET_A,
    C_MET_B,
    C_MET_G,
    S_MET_D,
    C_MET_E,

    O_ASP,
    N_ASP,
    C_ASP,
    C_ASP_A,
    C_ASP_B,
    C_ASP_G,
    O_ASP_D,

    O_GLU,
    N_GLU,
    C_GLU,
    C_GLU_A,
    C_GLU_B,
    C_GLU_G,
    C_GLU_D,
    O_GLU_E,

    O_ASN,
    N_ASN,
    C_ASN,
    C_ASN_A,
    C_ASN_B,
    C_ASN_G,
    O_ASN_D,
    N_ASN_D,

    O_GLN,
    N_GLN,
    C_GLN,
    C_GLN_A,
    C_GLN_B,
    C_GLN_G,
    C_GLN_D,
    O_GLN_E,
    N_GLN_E,   

    O_LYS,
    N_LYS,
    C_LYS,
    C_LYS_A,
    C_LYS_B,
    C_LYS_G,
    C_LYS_D,
    C_LYS_E,
    N_LYS_Z,     

    O_ARG,
    N_ARG,
    C_ARG,
    C_ARG_A,
    C_ARG_B,
    C_ARG_G,
    C_ARG_D,
    N_ARG_E,
    C_ARG_Z,    
    N_ARG_H,

    O_TYR,
    N_TYR,
    C_TYR,
    C_TYR_A,
    C_TYR_B,
    C_TYR_G,
    C_TYR_D, //D1 AND D2
    C_TYR_E, //E1 and E2
    C_TYR_Z,
    O_TYR_H,

    O_PHE,
    N_PHE,
    C_PHE,
    C_PHE_A,
    C_PHE_B,
    C_PHE_G,
    C_PHE_D, //D1 AND D2
    C_PHE_E, //E1 AND E2
    C_PHE_Z,

    O_HIS,
    N_HIS,
    C_HIS,
    C_HIS_A,
    C_HIS_B,
    C_HIS_G, 
    N_HIS_D1,
    C_HIS_D2,
    C_HIS_E1,
    N_HIS_E2,

    O_TRP,
    N_TRP,
    C_TRP,
    C_TRP_A,
    C_TRP_B,
    C_TRP_G, 
    C_TRP_D1,
    C_TRP_D2,
    N_TRP_E1,
    C_TRP_E2, 
    C_TRP_E3, 
    C_TRP_Z2,
    C_TRP_Z3,     
    C_TRP_H2,
    
    O_PRO,
    N_PRO,
    C_PRO,
    C_PRO_A,
    C_PRO_B,
    C_PRO_G,
    C_PRO_D,
    UNKNOWN
  } ChemType;
}
 
 
DLLEXPORT_OST_QA atom::ChemType GetAtomTypeByName(AminoAcid amino_acid, 
                                                  const String& aname);

}}

#endif

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