/***************************************************************************
                          mkff.h  -  description
                             -------------------
    begin                : Fri Jan  9 15:31:41 CET 2009
    copyright            : (C) 1999-2008 by Cavalli Andrea
    author               : : cavalli $
    date                 : Fri Jan  9 15:31:41 CET 2009
    id                   : mkff.h header
    email                : cavalli@bioc.unizh.ch amc82@cam.ac.uk
**************************************************************************/
/***************************************************************************
 *                                                                         *
 *   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 __MKFF__
#define __MKFF__
#include <string>
#include <sstream>
#include <iostream>
#include <boost/algorithm/string.hpp>
using namespace std;
using namespace boost;

template<typename Type>
string alm_replace_all(string tmp, string what, Type t){
  stringstream ss;
  ss.precision(10);
  ss.setf(ios::fixed,ios::floatfield);
  ss<<t;
  return replace_all_copy(tmp,what,ss.str());
}

struct ForceField {
  static string ff_banner; 
  static string ff_options;
  static string ff_options_pbc;
  static string options_ostream;
  static string options_ostream_pbc;
  static string ff_data;
  static string ff;

  static string energy_string;
  static string intenergy_string;

  static string force_string;
  static string intforce_string;

  static string energy_force_string;
  static string intenergy_force_string;


  string parent;
  bool   full;


  int kind;
  int elec;
  int elec_cutoff;
  int vdw;
  int vdw_cutoff;
  int solv;

  int geometry;
  int cpu;
  
  string name;
  string nb_name;

  enum { CDIE, RDIE, NONE };
  enum { LJ };
  enum { SHIFT, SWITCH };
  enum { SASA, EEF1, NO };
  enum { PLAIN, VECT };
  enum { C19, C22, AMBER };
  enum { PBC=1 };

  void mk_name();
  void mk_banner();

  void mk_options(){
    string tmp;
    if(geometry==PBC)
      tmp = ff_options_pbc;
    else
      tmp = options_ostream;

    tmp = replace_all_copy(tmp,"__TYPE__",name);
    tmp = replace_all_copy(tmp,"__NBTYPE__",nb_name);
    
    tmp = alm_replace_all(tmp,"__CUTON__",10.0);
    tmp = alm_replace_all(tmp,"__CUTOFF__",12.0);
    tmp = alm_replace_all(tmp,"__CUTNB__",14.0);
    if(geometry==PBC){
      tmp = alm_replace_all(tmp,"__LX__",14.0*3);
      tmp = alm_replace_all(tmp,"__K__",14.0*3);
    }
    
    if(kind==C19||kind==C22){
      tmp = alm_replace_all(tmp,"__E0__",332.0716);
    }

    if(kind==AMBER)
      tmp = alm_replace_all(tmp,"__E0__",332.05221729);

    if(kind==C19){
      tmp = alm_replace_all(tmp,"__EPS__",1.0);
      tmp = alm_replace_all(tmp,"__E14__",0.4);
    }

    if(kind==C22){
      tmp = alm_replace_all(tmp,"__EPS__",1.0);
      tmp = alm_replace_all(tmp,"__E14__",1.0);
    }

    if(kind==AMBER){
      tmp = alm_replace_all(tmp,"__EPS__",1);
      tmp = alm_replace_all(tmp,"__E14__",0.83333333);
    }

    cout<<tmp;
    
  }

  void mk_options_ostream(){
    char elec_string[3][5] = {"CDIE","RDIE","NONE"};
    char vdw_string[1][5] = { "LJ  "};
    char cutoff_string[2][7] = {"SHIFT ","SWITCH"};
    char solv_string[3][5] = { "SASA","EEF1","NO"};
    char cpu_string[2][6] = {"PLAIN","VECT "};
    string tmp;

    if(geometry==PBC)
      tmp = options_ostream_pbc;
    else
      tmp = options_ostream;

    tmp = replace_all_copy(tmp,"__ELEC__",elec_string[elec]);
    tmp = replace_all_copy(tmp,"__ELEC_CUT__",cutoff_string[elec_cutoff]);
    tmp = replace_all_copy(tmp,"__VDW__",vdw_string[vdw]);
    tmp = replace_all_copy(tmp,"__VDW_CUT__",cutoff_string[vdw_cutoff]);
    tmp = replace_all_copy(tmp,"__SOLV__",solv_string[solv]);
    tmp = replace_all_copy(tmp,"__CPU__",cpu_string[cpu]);

    tmp = replace_all_copy(tmp,"__TYPE__",name);
    tmp = replace_all_copy(tmp,"__NBTYPE__",nb_name);
    cout<<tmp;
  }

  void mk_data(){
    char kind_string[3][7] = { "C19", "C22","AMBER"};
    string tmp = ff_data;
    tmp = replace_all_copy(tmp,"__TYPE__",name);
    tmp = replace_all_copy(tmp,"__KIND__",kind_string[kind]);
    cout<<tmp;
  }

  void mk_ff(){
    char kind_string[3][7] = { "C19", "C22","AMBER"};
    string tmp = ff;
    if(parent.size()){
      tmp = replace_all_copy(tmp,"__PARENT__",": public "+ parent);
    }
    else
      tmp = replace_all_copy(tmp,"__PARENT__","");

    tmp = replace_all_copy(tmp,"__TYPE__",name);
    tmp = replace_all_copy(tmp,"__KIND__",name);
    if(geometry==PBC)
      tmp = replace_all_copy(tmp,"__PBC__","1");
    else
      tmp = replace_all_copy(tmp,"__PBC__","0");

    if(kind==C22)
      tmp = replace_all_copy(tmp,"__UB__","1");
    else
      tmp = replace_all_copy(tmp,"__UB__","0");


    //Energy
    if(full){
      tmp = replace_all_copy(tmp,"__ENERGY_STRING__",energy_string);
      tmp = replace_all_copy(tmp,"__INTENERGY_STRING__",intenergy_string);
      tmp = replace_all_copy(tmp,"__FORCE_STRING__",force_string);
      tmp = replace_all_copy(tmp,"__INTFORCE_STRING__",intforce_string);
      tmp = replace_all_copy(tmp,"__ENERGY_FORCE_STRING__",energy_force_string);
      //    tmp = replace_all_copy(tmp,"__INTENERGY_FORCE_STRING__",intenergy_force_string);
    }
    else {
      tmp = replace_all_copy(tmp,"__ENERGY_STRING__",";");
      tmp = replace_all_copy(tmp,"__INTENERGY_STRING__",";");
      tmp = replace_all_copy(tmp,"__FORCE_STRING__",";");
      tmp = replace_all_copy(tmp,"__INTFORCE_STRING__",";");
      tmp = replace_all_copy(tmp,"__ENERGY_FORCE_STRING__",";");
      //    tmp = replace_all_copy(tmp,"__INTENERGY_FORCE_STRING__",";");
    }
    cout<<tmp;
  }

  
};




#endif
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// mode:C++
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