/*-------------------------------------------------------------------------
| The software accompanies the paper                                      |
|                                                                         |
| Classes and Objects of Chemical Thermodynamics in Object-Oriented       |
| Programming. 2. A Class of Chemical Species                             |
|                                                                         |
| E.B. Rudnyi                                                             |
| E-mail: rudnyi@comp.chem.msu.su                                         |
| Homepages: http://www.chem.msu.su/~rudnyi/welcome.html                  |
|                                                                         |
| presented at Second Electronic Computational Chemistry Conference,      |
| November 1995, http://hackberry.chem.niu.edu/ECCC2/                     |
--------------------------------------------------------------------------*/

#include <fstream.h>
#include <iomanip.h>
#include <stdlib.h>
#include "species.h"
#include "memtst.h"

int main() {
  memory test;
  ifstream in("species.dat");
  species a, b, c;
  int nua = 1;
  int nub = 2;
  int nuc = 2;
  in >> a >> b >> c;
  cout << a << endl;
  cout << "press RETURN to continue" << endl;
  cin.get();
  cout << b << endl;
  cout << "press RETURN to continue" << endl;
  cin.get();
  cout << c << endl;
  cout << "press RETURN to continue" << endl;
  cin.get();
  cout.precision(3);
  cout.setf(ios::fixed | ios::showpoint);
  cout << nuc << formula(c) << " = "
       << nub << formula(b) << " + "
       << formula(a) << ", first way" << endl;
  cout << "     T      DelCp      DelS      DelH       DelG     log10(K)" << endl;
  for (global::T = 500.; global::T < 10001.; global::T += 1000.)
  {
    cout << setw(10) << global::T
         << setw(10) <<  nub*b.Cp() + nua*a.Cp() - nuc*c.Cp()
         << setw(10) <<  nub*b.S()  + nua*a.S()  - nuc*c.S()
         << setw(10) << (nub*b.H()  + nua*a.H()  - nuc*c.H())/1000.
         << setw(10) << (nub*b.mu() + nua*a.mu() - nuc*c.mu())/1000.
         << setw(10)
         << -(nub*b.mu() + nua*a.mu() - nuc*c.mu())/global::T/8.31441/log(10.)
         << endl;
  }
  cout << endl;
  cout << "press RETURN to continue" << endl;
  cin.get();
  char buf[30];
  species Del = function(itoa(nub, buf, 10))*b + a
                - function(itoa(nuc, buf, 10))*c;
  cout << Del << endl;
  cout << "press RETURN to continue" << endl;
  cin.get();
  cout << nuc << formula(c) << " = "
       << nub << formula(b) << " + "
       << formula(a) << ", second way" << endl;
  cout << "     T      DelCp      DelS      DelH       DelG     log10(K)" << endl;
  for (global::T = 500.; global::T < 10001.; global::T += 1000.)
  {
    cout << setw(10) << global::T
         << setw(10) << Del.Cp()
         << setw(10) << Del.S()
         << setw(10) << Del.H()/1000.
         << setw(10) << Del.mu()/1000.
         << setw(10) << -Del.mu()/global::T/8.31441/log(10.)
         << endl;
  }
  return 0;
}