unable to read string into matrix

Question

In the following code:

  atnames = new char[natoms];
  xyzs = new double*[natoms];
  for(int iat=0;iat<natoms;iat++)
  {
    int idum1;
    xyzs[iat] = new double[3];
    for(int ii = 0; ii<3; ii++)
    {
      xyzs[iat][ii] = 0.0;
    }
    getline(finp, tline);
    sscanf(tline.c_str(), "%c(%i) %f %f %f ATOM", &atnames[iat], &idum1, &xyzs[iat][0], &xyzs[iat][1], &xyzs[iat][2]);
  }

  for(int iat=0; iat<natoms; iat++)
  {
    cout << atnames[iat] << iat+1 << ":" << xyzs[iat][0] <<  " " << xyzs[iat][1] << " " << xyzs[iat][2] << endl;
  }

I am trying to read the lines:

O(1)       1.23799   0.00000   0.00000 ATOM
N(2)      -0.75911   1.08623   0.00000 ATOM
C(3)       0.00000  -0.00000   0.00000 ATOM
H(4)      -1.75297   0.97208   0.03384 ATOM
H(5)      -0.30916   1.98585  -0.01442 ATOM
H(6)      -0.52646  -0.95018   0.03999 ATOM

However, when I print out the values, I get:

O1:5.27341e-315 0 0
N2:1.58536e-314 5.26712e-315 0
C3:0 0 0
H4:1.59047e-314 5.26123e-315 5.05975e-315
H5:1.58004e-314 5.3044e-315 1.56185e-314
H6:1.58343e-314 1.58694e-314 5.06791e-315

So I am obviously reading the first char correctly, but am not storing the values of the floating point numbers correctly into the array xyz. I feel like this is a referencing/dereferencing problem, but I'm unclear as to what I'm doing wrong.

If I try to read the values directly to xyzs[iat][0] instead of &xyzs[iat][0], I get a seg-fault.

barak manos · Accepted Answer · 2014-01-14 22:12:12Z

2

Use %f for float variables.

Use %lf for double variables.

answered Jan 14, 2014 at 22:12

barak manos

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