/***************************************************************************
                          mbmd_mod.cpp  -  description
                             -------------------
    begin                : Sun Mar 12 22:50:33 2006
    copyright            : (C) 2002 by Cavalli Andrea
    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.                                   *
 *                                                                         *
 ***************************************************************************/

#include <module.h>
#include <class.h>
#include <zextclass.h>
#include <zobj.hpp>
#include <almost.h>
#include <mbmd_common.h>
using namespace Almost;

typedef MDImpl<double,MDOptions<double> > * 
(MBMD<double>::*md_factory)(const Molecules & molecules,
			    const MDOptions<double> & options,
			    const MDB & mdb,
			    vector<BereTermo<double> >& t);


#if (__GNUC__ >= 3)
template<>
#endif
map<int,MBMD<double>::md_factory > MBMD<double>::factory
#if (__GNUC__ >= 3)
=  map<int,MBMD<double>::md_factory >();
#endif

;

ostream & operator<<(ostream & out,const MBMD<double> & ){
  out<<"<MBMD>";
  return out;
}

template<>
inline string to_string(const MBMD<double> & molecules){
  return "<MBMD>";
}



template<>
inline string to_string(const Molecules & molecules){
  return "<Molecules>";
}

template<>
inline string to_string(const MDB & mdb){
  return "<MDB>";
}



// typedef  MDBaseTraits<
//   double,		
//   MDCoorManager<double>,CoorManagerOptions<double>,		
//   CSSNC19ForceField<double>,
//   CSSNC19ForceField<double>::Options,			
//   MDImplData<CSSNC19ForceField<double>,MDOptions<double> >,	
//   MDImplOpts<CSSNC19ForceField<double> >				
// > mbmd_traits;
// void qq(){
//   new MBMDImplementation<mbmd_traits,MDOptions<double> >();
//   };

extern "C" {
  void init_mbmd(){
    //declarations here

    Module mod = Module("mbmd");

    REGISTER_MBMDC19_OPTIONS(double);    
    REGISTER_MBMD_CONST(double);
    Class<MBMD<double> >(mod.self(),"mbmd")
      .def_method("add_thermostat",&MBMD<double>::add_thermostat) 
      .def_method("run",&MBMD<double>::run)
      .def_method("cont",&MBMD<double>::cont)
      .def_method("run_from_mol",&MBMD<double>::run_from_mol)
      .def_method("restart",&MBMD<double>::restart);
    

    mod.def_function("const_mbmd","Run a constrained MBMD simulation",
 		     const_mbmd<MBMD<double> >);


    mod
      .def_function("c19_options","Return options with right defaults",c19_md_options<double>)
      .def_function("c22_options","Return options with right defaults",c22_md_options<double>)
      .def_function("c19_defaults","Return options with right defaults",c19_defaults<double>);


  }
}