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#define MX_ELEM 105

#include "bbltyp.h"

void get_atomic_weights(ums_type *mol)
{
  int i;
  
  for (i = 1; i <= Atoms; i++)
    {
      Double(i) = atnum2mass(Atomic_number(i));
    }
}

double calc_molecular_weight(ums_type *mol)
{
  int i;
  double amw = 0.0;
  
  for (i = 1; i <= Atoms; i++)
  {
    amw += atnum2mass(Atomic_number(i));
  }
  return(amw);
}

double atnum2mass(int atnum) 
{
  static double aaw[MX_ELEM + 1] = 
  {
    0.000, 1.008, 4.0026, 6.94, 9.01218, 10.81, 12.011, 14.0067, 15.9994,
    18.99846, 20.17, 22.98977, 24.305, 26.9815, 28.086, 30.9738, 32.06,
    35.453, 39.948, 39.1, 40.08, 44.9559, 47.9, 50.941, 51.996, 54.938,
    55.847, 58.9332, 58.71, 63.543, 65.38, 69.72, 72.59, 74.9216, 78.96,
    79.904, 83.8, 85.467, 87.62, 88.9059, 91.22, 92.9064, 95.94, 98.9062,
    101.07, 102.9055, 106.4, 107.868, 112.4, 114.82, 118.69, 121.75, 127.6,
    126.9045, 131.3, 132.9055, 137.34, 138.9055, 140.12, 140.9077, 144.24,
    145., 150.4, 151.96, 157.25, 158.9254, 162.5, 164.9303, 167.26, 168.9342,
    173.04, 174.97, 178.49, 180.947, 183.85, 186.2, 190.2, 192.22, 195.09,
    196.9665, 200.59, 204.37, 207.2, 208.9806, 209., 210., 222., 223., 226.,
    227., 232.0381, 231.0359, 238.029, 237.0408, 244., 243., 247., 247.,
    251., 254.09, 257.08, 258.098, 259.10, 260.1, 261.1, 262.11
    };

  if ((atnum < 1) || (atnum > MX_ELEM)) {
    fprintf(stderr, "ERROR: Unknown atom number --> %d\n", atnum);
    return (0);
  }
  else
    return(aaw[atnum]);
}
Modified: Tue Jan 21 17:00:00 1997 GMT
Page accessed 4808 times since Sat Apr 17 21:36:21 1999 GMT