/*-------------------------------------------------------------------------
| 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 "species.h"
#include "memtst.h"

int main() {
  memory test;
  ifstream in("species.dat");
  species a;
  while (in) {
    in >> a;
    cout << a << endl;
    cout << "massa is " << a.mass()
         << ", number of characters " << a.len() << endl;
    cout << "molecular formula ";
    for (int i = 0; i < a.nel(); i++)
       cout << a.el(i) << a.noa(i) << " ";
    cout << endl << endl;
    cout << "press RETURN to continue" << endl;
    cin.get();
    double H0 = a(0., 0.);
    cout.precision(3);
    cout.setf(ios::fixed | ios::showpoint);
    cout << "     T         Cp        F         S        H - H0" << endl;
    for (global::T = 500.; global::T < 10001.; global::T += 500.)
      cout << setw(10) << global::T
           << setw(10) << a.Cp()
           << setw(10) << -(a.mu() - H0)/global::T
           << setw(10) << a.S()
           << setw(10) << (a.H() - H0)/1000.
           << endl;
    cout << endl;
    if (in >> ws, in.peek() != EOF)
    {
      cout << "press RETURN to continue" << endl;
      cin.get();
    }
  }
  return 0;
}