/***************************************************************************
                          pbcmd_common.h  -  description
                             -------------------
    begin                : Tue Apr 13 12:40:57 2004
    copyright            : (C) 2002 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 __PBCMD_COMMON__
#define __PBCMD_COMMON__

#include <almost.h>
#include <coor.h>
#include <mdb.h>
#include <molecules.h>
#include <pbcmd/pbcmd.h>
#include <sstream>

using namespace Almost;

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



template<typename float_type>
inline string to_string(const PBCMD<float_type> &){
  return "<PBCMD>";
}



template<int i>
struct OperatorHelperSolv;

template<>
struct OperatorHelperSolv<0> {
  template<typename FF, typename PBCMDOptionsType>
  static typename FF::FloatType helper(PBCMDImplData<FF,PBCMDOptionsType>  & data){
    //    cout<<"NO SOLV"<<endl;
    return 0;
  }

  template<typename FF, typename PBCMDOptionsType>
  static typename FF::FloatType helper(PBCSMDImplData<FF,PBCMDOptionsType>  & data){
    //    cout<<"NO SOLV"<<endl;
    return 0;
  }
};

template<>
struct OperatorHelperSolv<1> {
  template<typename FF, typename PBCMDOptionsType>
  static typename FF::FloatType helper(PBCMDImplData<FF, PBCMDOptionsType>  & data){
    //    cout<<"SOLV"<<endl;
    return data.ff_data.solv_energy;
  }

  template<typename FF, typename PBCMDOptionsType>
  static typename FF::FloatType helper(PBCSMDImplData<FF, PBCMDOptionsType>  & data){
    //    cout<<"SOLV"<<endl;
    return data.ff_data.solv_energy;
  }
};

template<int i>
struct OperatorHelperUb;

template<>
struct OperatorHelperUb<0> {
  template<typename FF, typename PBCMDOptionsType>
  static typename FF::FloatType helper(PBCMDImplData<FF, PBCMDOptionsType>  & data){
    //    cout<<"NO UB"<<endl;
    return 0;
  }

  template<typename FF, typename PBCMDOptionsType>
  static typename FF::FloatType helper(PBCSMDImplData<FF, PBCMDOptionsType>  & data){
    //    cout<<"NO UB"<<endl;
    return 0;
  }
};

template<>
struct OperatorHelperUb<1> {
  template<typename FF, typename PBCMDOptionsType>
  static typename FF::FloatType helper(PBCMDImplData<FF, PBCMDOptionsType>  & data){
    //    cout<<"UB"<<endl;
    return data.ff_data.ub_energy;
  }

  template<typename FF, typename PBCMDOptionsType>
  static typename FF::FloatType helper(PBCSMDImplData<FF, PBCMDOptionsType>  & data){
    //    cout<<"UB"<<endl;
    return data.ff_data.ub_energy;
  }
};


template<typename FF, typename PBCMDOptionsType>
DynaLogStream & operator<<(DynaLogStream &log,  
			   PBCMDImplData<FF, PBCMDOptionsType>  & data){
  char buff[256];
  typename FF::FloatType time = ((typename FF::FloatType)data.step)*data.time_step;
  string prmpt=Almost::DynaStatPr;
  log.stream()<<prmpt;
  sprintf(buff,"%-10s | %-10s | %-10s | %-10s | %-10s\n","time","energy","rmsd","rgyr","const");
  log.stream()<<buff;
  log.stream()<<prmpt;
  log.stream()<<"---------------------------------------------------------\n";
  log.stream()<<prmpt;
  sprintf(buff,"%-10.2f   %-10.2f   %-10.2f   %-10.2f   %-10.2f\n\n",
	  time,
	  data.current_energy,
	  data.rmsd,
	  data.rgyr,
	  data.ff_data.const_energy
	  );
  log.stream()<<buff;
  prmpt=Almost::InternalPr;
  log.stream()<<prmpt;
  sprintf(buff,"%-10s | %-10s | %-10s | %-10s | %-10s\n","time",
	  "bond","angle","dihe","imph");
  log.stream()<<buff;
  log.stream()<<prmpt;
  log.stream()<<"--------------------------------------------------------\n";
  log.stream()<<prmpt;
  sprintf(buff,"%-10.2f   %-10.2f   %-10.2f   %-10.2f   %-10.2f\n\n",
	  time,
	  data.ff_data.bond_energy,
	  data.ff_data.angle_energy,
	  data.ff_data.dihe_energy,
	  data.ff_data.imph_energy);
  log.stream()<<buff;
  prmpt=Almost::NonBondPr;
  log.stream()<<prmpt; 
  sprintf(buff,"%-10s | %-10s | %-10s | %-10s | %-10s\n","time",
	  "elec","vdw","solv","ub");
  log.stream()<<buff;
  log.stream()<<prmpt;
  log.stream()<<"--------------------------------------------------------\n";
  log.stream()<<prmpt;
  sprintf(buff,"%-10.2f   %-10.2f   %-10.2f   %-10.2f   %-10.2f\n\n",
	  time,
	  data.ff_data.elec_energy,
	  data.ff_data.vdw_energy,
	  OperatorHelperSolv<FF::SOLV>::helper(data),
	  OperatorHelperUb<FF::UB>::helper(data));
  log.stream()<<buff;
  prmpt=Almost::MDStatPr;
  log.stream()<<prmpt;
  sprintf(buff,"%-10s | %-10s | %-10s | %-10s\n",
	  "time","ekin","temp","etot");
  log.stream()<<buff;
  log.stream()<<prmpt;
  log.stream()<<"--------------------------------------------------------\n";
  log.stream()<<prmpt;
  sprintf(buff,"%-10.2f   %-10.2f   %-10.2f   %-10.2f\n\n",
	  time,
	  data.kinetic_energy,
	  data.current_temp,
	  data.kinetic_energy+data.current_energy);
  log.stream()<<buff;
  return log;
}




template<typename FF, typename PBCMDOptionsType>
DynaDataStream & operator<<(DynaDataStream & dat, 
			    PBCMDImplData<FF, PBCMDOptionsType> & data){
  typename FF::FloatType time = ((typename FF::FloatType)data.step)*data.time_step;
  dat.stream()<<time<<"  "
	      <<data.current_energy<<" "
	      <<data.rmsd<<" "
	      <<data.rgyr<<" "
	      <<data.ff_data.const_energy<<" "
	      <<data.ff_data.bond_energy<<" "
	      <<data.ff_data.angle_energy<<" "
	      <<data.ff_data.dihe_energy<<" "
	      <<data.ff_data.imph_energy<<" "
	      <<data.ff_data.elec_energy<<" "
	      <<data.ff_data.vdw_energy<<" "
	      <<OperatorHelperSolv<FF::SOLV>::helper(data)<<" "
	      <<OperatorHelperUb<FF::UB>::helper(data)<<" "
	      <<data.kinetic_energy<<" "
	      <<data.current_temp<<" "
	      <<data.kinetic_energy+data.current_energy<<endl;
  return dat;
}


template<typename FF, typename PBCSMDOptionsType>
DynaLogStream & operator<<(DynaLogStream &log,  
			   PBCSMDImplData<FF, PBCSMDOptionsType>  & data){
  char buff[256];
  typename FF::FloatType time = ((typename FF::FloatType)data.step)*data.time_step;
  string prmpt=Almost::DynaStatPr;
  log.stream()<<prmpt;
  sprintf(buff,"%-10s | %-10s | %-10s | %-10s | %-10s\n","time","energy","rmsd","rgyr","const");
  log.stream()<<buff;
  log.stream()<<prmpt;
  log.stream()<<"---------------------------------------------------------\n";
  log.stream()<<prmpt;
  sprintf(buff,"%-10.2f   %-10.2f   %-10.2f   %-10.2f   %-10.2f\n\n",
	  time,
	  data.current_energy,
	  data.rmsd,
	  data.rgyr,
	  data.ff_data.const_energy
	  );
  log.stream()<<buff;
  prmpt=Almost::InternalPr;
  log.stream()<<prmpt;
  sprintf(buff,"%-10s | %-10s | %-10s | %-10s | %-10s\n","time",
	  "bond","angle","dihe","imph");
  log.stream()<<buff;
  log.stream()<<prmpt;
  log.stream()<<"--------------------------------------------------------\n";
  log.stream()<<prmpt;
  sprintf(buff,"%-10.2f   %-10.2f   %-10.2f   %-10.2f   %-10.2f\n\n",
	  time,
	  data.ff_data.bond_energy,
	  data.ff_data.angle_energy,
	  data.ff_data.dihe_energy,
	  data.ff_data.imph_energy);
  log.stream()<<buff;
  prmpt=Almost::NonBondPr;
  log.stream()<<prmpt; 
  sprintf(buff,"%-10s | %-10s | %-10s | %-10s | %-10s\n","time",
	  "elec","vdw","solv","ub");
  log.stream()<<buff;
  log.stream()<<prmpt;
  log.stream()<<"--------------------------------------------------------\n";
  log.stream()<<prmpt;
  sprintf(buff,"%-10.2f   %-10.2f   %-10.2f   %-10.2f   %-10.2f\n\n",
	  time,
	  data.ff_data.elec_energy,
	  data.ff_data.vdw_energy,
	  OperatorHelperSolv<FF::SOLV>::helper(data),
	  OperatorHelperUb<FF::UB>::helper(data));
  log.stream()<<buff;
  prmpt=Almost::MDStatPr;
  log.stream()<<prmpt;
  sprintf(buff,"%-10s | %-10s | %-10s | %-10s\n",
	  "time","ekin","temp","etot");
  log.stream()<<buff;
  log.stream()<<prmpt;
  log.stream()<<"--------------------------------------------------------\n";
  log.stream()<<prmpt;
  sprintf(buff,"%-10.2f   %-10.2f   %-10.2f   %-10.2f\n\n",
	  time,
	  data.kinetic_energy,
	  data.current_temp,
	  data.kinetic_energy+data.current_energy);
  log.stream()<<buff;
  return log;
}




template<typename FF, typename PBCSMDOptionsType>
DynaDataStream & operator<<(DynaDataStream & dat, 
			    PBCSMDImplData<FF, PBCSMDOptionsType> & data){
  typename FF::FloatType time = ((typename FF::FloatType)data.step)*data.time_step;
  dat.stream()<<time<<"  "
	      <<data.current_energy<<" "
	      <<data.rmsd<<" "
	      <<data.rgyr<<" "
	      <<data.ff_data.const_energy<<" "
	      <<data.ff_data.bond_energy<<" "
	      <<data.ff_data.angle_energy<<" "
	      <<data.ff_data.dihe_energy<<" "
	      <<data.ff_data.imph_energy<<" "
	      <<data.ff_data.elec_energy<<" "
	      <<data.ff_data.vdw_energy<<" "
	      <<OperatorHelperSolv<FF::SOLV>::helper(data)<<" "
	      <<OperatorHelperUb<FF::UB>::helper(data)<<" "
	      <<data.kinetic_energy<<" "
	      <<data.current_temp<<" "
	      <<data.kinetic_energy+data.current_energy<<endl;
  return dat;
}


#define REGISTER_PBCMD_OPTIONS(type) \
    Class<PBCMDOptions< type > >(mod.self(),"pbcmdoptions") \
      .def_attribute("kind",&PBCMDOptions< type >::kind)\
      .doc_attribute(PBCMDOptions< type >,rdie,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,solv,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,solv_ignore_h,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,vdw_shift,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,elec_shift,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,cut_on,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,cut_off,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,cut_nb,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,e_zero,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,e_14,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,eps,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,r_water,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,gamma_water,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,vect,see force field doc) \
      .doc_attribute(PBCMDOptions< type >,algorithm,Integration algorithm) \
      .doc_attribute(PBCMDOptions< type >,Lx,X size of the box) \
      .doc_attribute(PBCMDOptions< type >,Ly,Y size of the box) \
      .doc_attribute(PBCMDOptions< type >,Lz,Z size of the box) \
      .doc_attribute(PBCMDOptions< type >,granularity,granularuty of the box) \
      .doc_attribute(PBCMDOptions< type >,trj,Name of the file on which the coordinates of the dynamics run are to be saved.) \
      .doc_attribute(PBCMDOptions< type >,vtrj,Name of the file on which the velocities of the dynamics run are to be saved.) \
      .doc_attribute(PBCMDOptions< type >,rst,Name of the file on which the dynamics restart file for the present run is to be written.) \
      .def_attribute("log",&PBCMDOptions< type >::log) \
      .def_attribute("dat",&PBCMDOptions< type >::dat) \
      .def_attribute("steps",&PBCMDOptions< type >::steps) \
      .def_attribute("nprint",&PBCMDOptions< type >::nprint) \
      .def_attribute("nsave",&PBCMDOptions< type >::nsave) \
      .def_attribute("nupdate",&PBCMDOptions< type >::nupdate) \
      .def_attribute("nrottrans",&PBCMDOptions< type >::nrottrans) \
      .def_attribute("shake_mode",&PBCMDOptions< type >::shake_mode) \
      .def_attribute("shake_tol",&PBCMDOptions< type >::shake_tol) \
      .def_attribute("temp",&PBCMDOptions< type >::temp) \
      .def_attribute("time_step",&PBCMDOptions< type >::time_step) \
      .def_attribute("tau",&PBCMDOptions< type >::tau) \
      .def_attribute("seed",&PBCMDOptions< type >::seed) \
      .def_attribute("save_fitted",&PBCMDOptions< type >::save_fitted) \
      .def_attribute("selection",&PBCMDOptions< type >::selection); 


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