/***************************************************************************
                          smd_common.h  -  description
                             -------------------
    begin                : Sun Mar 14 06:50:18 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 __SMD_COMMON__
#define __SMD_COMMON__

#include <almost.h>
#include <mdb.h>
#include <molecules.h>
#include <kernel/rgyr.h>
#include <md/smd.h>
#include <sstream>

using namespace Almost;

template<typename float_type>
inline string to_string(const C19SMDOptions<float_type> & c19smd_opt){
  stringstream s;
  s<<c19smd_opt;
  return s.str();
}

template<typename float_type>
inline string to_string(const C22SMDOptions<float_type> & c22smd_opt){
  stringstream s;
  s<<c22smd_opt;
  return s.str();
}


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

template<typename float_type>
inline string to_string(const SMD22<float_type> &){
  return "<SMD22>";
}


template<int i>
struct OperatorHelperSolv;

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

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

template<int i>
struct OperatorHelperUb;

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

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


template<typename FF, typename SMDOptionsType>
DynaLogStream & operator<<(DynaLogStream &log,  
			   SMDImplData<FF, SMDOptionsType>  & 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,
	  (typename FF::FloatType)0
	  );
  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 SMDOptionsType>
DynaDataStream & operator<<(DynaDataStream & dat, 
			    SMDImplData<FF, SMDOptionsType> & data){
  typename FF::FloatType time = ((typename FF::FloatType)data.step)*data.time_step;
  dat.stream()<<time<<"  "
	      <<data.current_energy<<" "
	      <<data.rmsd<<" "
	      <<data.rgyr<<" "
	      <<(typename FF::FloatType)0<<" "
	      <<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_SMDC19_OPTIONS(type) \
    Class<C19SMDOptions< type > >(mod.self(),"c19_options") \
      .doc_attribute(C19SMDOptions< type >,rdie,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,sasa,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,sasa_ignore_h,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,vdw_shift,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,elec_shift,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,cut_on,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,cut_off,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,cut_nb,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,e_zero,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,e_14,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,eps,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,r_water,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,gamma_water,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,const_file,constraint definition file) \
      .doc_attribute(C19SMDOptions< type >,sse,see force field doc) \
      .doc_attribute(C19SMDOptions< type >,trj,Name of the file on which the coordinates of the dynamics run are to be saved.) \
      .doc_attribute(C19SMDOptions< type >,rst,Name of the file on which the dynamics restart file for the present run is to be written.) \
      .def_attribute("log",&C19SMDOptions< type >::log) \
      .def_attribute("dat",&C19SMDOptions< type >::dat) \
      .def_attribute("steps",&C19SMDOptions< type >::steps) \
      .def_attribute("nprint",&C19SMDOptions< type >::nprint) \
      .def_attribute("nsave",&C19SMDOptions< type >::nsave) \
      .def_attribute("nupdate",&C19SMDOptions< type >::nupdate) \
      .def_attribute("nsurf",&C19SMDOptions< type >::nsurf) \
      .def_attribute("shake_mode",&C19SMDOptions< type >::shake_mode) \
      .def_attribute("shake_tol",&C19SMDOptions< type >::shake_tol) \
      .def_attribute("temp",&C19SMDOptions< type >::temp) \
      .def_attribute("time_step",&C19SMDOptions< type >::time_step) \
      .def_attribute("tau",&C19SMDOptions< type >::tau) \
      .def_attribute("seed",&C19SMDOptions< type >::seed) \
      .def_attribute("save_fitted",&C19SMDOptions< type >::save_fitted) \
      .def_attribute("selection",&C19SMDOptions< type >::selection); 

#define REGISTER_SMDC22_OPTIONS(type) \
    Class<C22SMDOptions< type > >(mod22.self(),"c22_options") \
      .def_attribute("rdie",&C22SMDOptions< type >::rdie) \
      .def_attribute("vdw_shift",&C22SMDOptions< type >::vdw_shift) \
      .def_attribute("elec_shift",&C22SMDOptions< type >::elec_shift) \
      .def_attribute("cut_on",&C22SMDOptions< type >::cut_on) \
      .def_attribute("cut_off",&C22SMDOptions< type >::cut_off) \
      .def_attribute("cut_nb",&C22SMDOptions< type >::cut_nb) \
      .def_attribute("e_zero",&C22SMDOptions< type >::e_zero) \
      .def_attribute("e_14",&C22SMDOptions< type >::e_14) \
      .def_attribute("eps",&C22SMDOptions< type >::eps) \
      .doc_attribute(C19SMDOptions< type >,gamma_water,see force field doc) \
      .def_attribute("const_file",&C22SMDOptions< type >::const_file) \
      .def_attribute("sse",&C22SMDOptions< type >::sse) \
      .def_attribute("trj",&C22SMDOptions< type >::trj) \
      .def_attribute("rst",&C22SMDOptions< type >::rst) \
      .def_attribute("log",&C22SMDOptions< type >::log) \
      .def_attribute("dat",&C22SMDOptions< type >::dat) \
      .def_attribute("steps",&C22SMDOptions< type >::steps) \
      .def_attribute("nprint",&C22SMDOptions< type >::nprint) \
      .def_attribute("nsave",&C22SMDOptions< type >::nsave) \
      .def_attribute("nupdate",&C22SMDOptions< type >::nupdate) \
      .def_attribute("nsurf",&C22SMDOptions< type >::nsurf) \
      .def_attribute("shake_mode",&C22SMDOptions< type >::shake_mode) \
      .def_attribute("shake_tol",&C22SMDOptions< type >::shake_tol) \
      .def_attribute("temp",&C22SMDOptions< type >::temp) \
      .def_attribute("time_step",&C22SMDOptions< type >::time_step) \
      .def_attribute("tau",&C22SMDOptions< type >::tau) \
      .def_attribute("seed",&C22SMDOptions< type >::seed) \
      .def_attribute("save_fitted",&C22SMDOptions< type >::save_fitted) \
      .doc_attribute(C22SMDOptions< type >,selection, \
		     Selection of atoms for the fit.);


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