charmm_types.h

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// -*- mode: c++; -*-
//
//The Biomolecule Toolkit (BTK) is a C++ library for use in the
//modeling, analysis, and design of biological macromolecules.
//Copyright (C) 2004, Christopher Saunders <ctsa@users.sourceforge.net>
//
//This program 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 2.1 of the License, or (at
//your option) any later version.
//
//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
//Lesser General Public License for more details. 
//
//You should have received a copy of the GNU Lesser General Public License 
//along with this program; if not, write to the Free Software Foundation, 
//Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
//

//@file charmm_types.h
// manages translation of default btk topological atom types to 
// charmm chemical atom types
//

#ifndef BTK_CHARMM_TYPES_H
#define BTK_CHARMM_TYPES_H

#include "atom_types.h"
#include "group_types.h"


namespace BTK{
  namespace CHARMM {
    // atom types from file: top_all27_prot_na.inp distributed with 
    // CHARMM 27 -- the btk charmm functions will not necessarily 
    //   support all of the types below
    //
    enum index_t {
      UNKNOWN = -1,
      H, HC, HA, HT, HP, HB, HR1, HR2,
      HR3, HS, HE1, HE2,
      C, CA, CT1, CT2, CT3, CPH1, CPH2, CPT,
      CY, CP1, CP2, CP3, CC, CD, CPA, CPB,
      CPM, CM, CS, CE1, CE2,
      N, NR1, NR2, NR3, NH1, NH2, NH3, NC2,
      NY, NP, NPH,
      O, OB, OC, OH1, OS, OT, OM,
      S, SM, SS,
      HE,
      NE,
      CAL,
      ZN,
      FE,
      DUM,
      HN1, HN2, HN3, HN3B, HN3C, HNP, HN4, HN5,
      HN6, HN7, HN8, HN9, HNE1, HNE2,
      CN1, CN1A, CN1T, CN2, CN3, CN3A, CN3B, CN3C,
      CN3D, CN3T, CN4, CN5, CN5G, CN7, CN7B, CN7C,
      CN7D, CN8, CN8B, CN9, CNE1, CNE2, CNA, CNA2,
      NN1, NN1C, NN2, NN2B, NN2C, NN2U, NN2G, NN3,
      NN3A, NN3I, NN3G, NN4, NN5, NN6, ON1, ON1C,
      ON2, ON3, ON4, ON5, ON6, ON6B, ON2b,
      FN1, FNA,
      P, P2,
      SOD,
      MG,
      POT,
      CES,
      CLA,
      SIZE
    };

    index_t btk_atom_index_to_charmm_index(GROUP::index_t g,
                                           ATOM::index_t a); 

  }
} 

#endif

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