/***************************************************************************
                          mdx_common.h  -  description
                             -------------------
    begin                : Tue Nov 30 17:03:44 2004
    copyright            : (C) 2004 by Cavalli Andrea
    author               : $Author$
    date                 : $Date$
    id                   : $Id$
    email                : cavalli@bioc.unizh.ch
**************************************************************************/
/***************************************************************************
 *                                                                         *
 *   This program is free software; you can redistribute it and/or modify  *
 *   it under the terms of the GNU General Public License as published by  *
 *   the Free Software Foundation; either version 2 of the License, or     *
 *   (at your option) any later version.                                   *
 *                                                                         *
 ***************************************************************************/
#ifndef __MDX_COMMON__
#define __MDX_COMMON__

#include <almost.h>
#include <coor.h>
#include <mdb.h>
#include <xmolecules.h>
#include <kernel/rgyr.h>
#include <mdx/mdx.h>
#include <sstream>
#include <ffdoc.h>
#include <rundoc.h>

namespace Almost {
  namespace RunDoc {
    static string xalgorithm = "Type of extended algorithm to be used.";
    static string remd_temperature = "Vector with the temparatires for the replicas.";
    static string remd_nswap = "Fequency for replica exchange swap trials.";
  };
}

using namespace Almost;

template<typename float_type>
inline string to_string(const MDXOptions<float_type> & c19md_opt){
  stringstream s;
  s<<c19md_opt;
  return s.str();
}



#define REGATTR(c,s,w) def_attribute(#s,&c::s,w::s)





#define REGISTER_MDXC19_OPTIONS(type) \
    Class<MDXOptions< type > >(mod.self(),"mdxoptions") \
      .REGATTR(MDXOptions< type >,kind,FFDoc)\
      .REGATTR(MDXOptions< type >,elec,FFDoc)\
      .REGATTR(MDXOptions< type >,elec_cutoff,FFDoc)\
      .REGATTR(MDXOptions< type >,vdw,FFDoc) \
      .REGATTR(MDXOptions< type >,vdw_cutoff,FFDoc) \
      .REGATTR(MDXOptions< type >,solv,FFDoc) \
      .REGATTR(MDXOptions< type >,solv_ignore_h,FFDoc) \
      .REGATTR(MDXOptions< type >,cut_on,FFDoc) \
      .REGATTR(MDXOptions< type >,cut_off,FFDoc) \
      .REGATTR(MDXOptions< type >,cut_nb,FFDoc) \
      .REGATTR(MDXOptions< type >,e_zero,FFDoc) \
      .REGATTR(MDXOptions< type >,e_14,FFDoc) \
      .REGATTR(MDXOptions< type >,eps,FFDoc) \
      .REGATTR(MDXOptions< type >,r_water,FFDoc) \
      .REGATTR(MDXOptions< type >,gamma_water,RunDoc) \
      .REGATTR(MDXOptions< type >,vect,RunDoc) \
      .REGATTR(MDXOptions< type >,algorithm,RunDoc) \
      .REGATTR(MDXOptions< type >,xalgorithm,RunDoc) \
      .REGATTR(MDXOptions< type >,remd_temperature,RunDoc) \
      .REGATTR(MDXOptions< type >,remd_nswap,RunDoc) \
      .REGATTR(MDXOptions< type >,geometry,RunDoc) \
      .REGATTR(MDXOptions< type >,Lx,RunDoc) \
      .REGATTR(MDXOptions< type >,Ly,RunDoc) \
      .REGATTR(MDXOptions< type >,Lz,RunDoc) \
      .REGATTR(MDXOptions< type >,granularity,RunDoc) \
      .REGATTR(MDXOptions< type >,trj,RunDoc) \
      .REGATTR(MDXOptions< type >,vtrj,RunDoc)\
      .REGATTR(MDXOptions< type >,rst,RunDoc)\
      .REGATTR(MDXOptions< type >,log,RunDoc)\
      .REGATTR(MDXOptions< type >,dat,RunDoc)\
      .REGATTR(MDXOptions< type >,steps,RunDoc)\
      .REGATTR(MDXOptions< type >,nprint,RunDoc)\
      .REGATTR(MDXOptions< type >,nsave,RunDoc)\
      .REGATTR(MDXOptions< type >,nupdate,RunDoc)\
      .REGATTR(MDXOptions< type >,nrottrans,RunDoc)\
      .REGATTR(MDXOptions< type >,shake_mode,RunDoc)\
      .REGATTR(MDXOptions< type >,shake_tol,RunDoc)\
      .REGATTR(MDXOptions< type >,temp,RunDoc)\
      .REGATTR(MDXOptions< type >,time_step,RunDoc)\
      .REGATTR(MDXOptions< type >,tau,RunDoc)\
      .REGATTR(MDXOptions< type >,seed,RunDoc)\
      .REGATTR(MDXOptions< type >,save_fitted,RunDoc)\
      .REGATTR(MDXOptions< type >,selection,RunDoc)\
      .REGATTR(MDXOptions< type >,nreplica,RunDoc); 


#endif
// Local Variables:
// mode:C++
// End: