element_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.

#ifndef ELEMENT_TYPES_H
#define ELEMENT_TYPES_H
 
#include <cassert>

#include <string>


namespace BTK {

  const double WATER_RADIUS = 1.4;

  namespace ELEMENT {

    enum index_t {UNKNOWN=-1,C,H,N,O,P,S,Se,SIZE};

    inline std::string name(index_t e){
      switch(e){
      case C: return "C";
      case H: return "H";
      case N: return "N";
      case O: return "O";
      case P: return "P";
      case S: return "S";
      case Se: return "Se";
      default: return "UNKNOWN";
      }
    }


    inline double sasa_radius(index_t e) {
      switch(e){
      case C: return WATER_RADIUS+1.8;
      case H: return WATER_RADIUS+1.42;
      case N: return WATER_RADIUS+1.65;
      case O: return WATER_RADIUS+1.4;
      case P: return WATER_RADIUS+1.85;
      case S: return WATER_RADIUS+1.85;
      default: assert(0); return 0;
      }
    }
  }
  
} // namespace BTK



#endif

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