more cleanup, checks and generalization of QEQ parameter file parsing

void FixQEq::read_file(char *file)

{

  int itype,ntypes;

  int i;

  int params_per_line = 6;

  char **words = new char*[params_per_line+1];

  ntypes = atom->ntypes;

  int ntypes = atom->ntypes;

  int *setflag = new int[ntypes+1];

  for (i=0; i < params_per_line; ++i) setflag[i] = 0;

  memory->create(chi,ntypes+1,"qeq:chi");

  memory->create(eta,ntypes+1,"qeq:eta");

  // read each line out of file, skipping blank lines or leading '#'

  // store line of params if all 3 element tags are in element list

  int n,nwords,ielement,eof;

  int n,nwords,eof,nlo,nhi;

  char line[MAXLINE],*ptr;

  eof = ielement = 0;

  eof = 0;

  while (1) {

    if (comm->me == 0) {

    MPI_Bcast(&n,1,MPI_INT,0,world);

    MPI_Bcast(line,n,MPI_CHAR,0,world);

    ielement ++;

    if (ielement > ntypes)

      error->all(FLERR,"Invalid fix qeq parameter file");

    // strip comment, skip line if blank

    if ((ptr = strchr(line,'#'))) *ptr = '\0';

    if (nwords < 6)

      error->all(FLERR,"Invalid fix qeq parameter file");

    // words = ptrs to first 6 words in line

    for (n=0, words[n] = strtok(line," \t\n\r\f");

         n < 6;

         words[++n] = strtok(NULL," \t\n\r\f"));

    itype = force->inumeric(FLERR,words[0]);

    if ((itype < 1) || (itype > atom->ntypes))

      error->all(FLERR,"Invalid fix qeq parameter file");

    chi[itype]   = force->numeric(FLERR,words[1]);

    eta[itype]   = force->numeric(FLERR,words[2]);

    gamma[itype] = force->numeric(FLERR,words[3]);

    zeta[itype]  = force->numeric(FLERR,words[4]);

    zcore[itype] = force->numeric(FLERR,words[5]);

    force->bounds(FLERR,words[0],ntypes,nlo,nhi);

    for (n=nlo; n <=nhi; ++n) {

      chi[n]     = force->numeric(FLERR,words[1]);

      eta[n]     = force->numeric(FLERR,words[2]);

      gamma[n]   = force->numeric(FLERR,words[3]);

      zeta[n]    = force->numeric(FLERR,words[4]);

      zcore[n]   = force->numeric(FLERR,words[5]);

      setflag[n] = 1;

    }

  }

  // check if all types are set

  for (n=1; n <= ntypes; ++n)

    if (setflag[n] == 0)

      error->all(FLERR,"Invalid fix qeq parameter file");

  delete [] words;

  delete [] setflag;

}