UHBD scalar data format — APBS-PDB2PQR 1.6 documentation

# UHBD scalar data format

We also support scalar data output in the legacy “UHBD format” for use with programs such as UHBD and SDA.

UHBD data is written in the format:

    /* Write out the header */
    Vio_printf(sock, "%72s\n", title);
    Vio_printf(sock, "%12.5e%12.5e%7d%7d%7d%7d%7d\n", 1.0, 0.0, -1, 0,
      nz, 1, nz);
    Vio_printf(sock, "%7d%7d%7d%12.5e%12.5e%12.5e%12.5e\n", nx, ny, nz,
      hx, (xmin-hx), (ymin-hx), (zmin-hx));
    Vio_printf(sock, "%12.5e%12.5e%12.5e%12.5e\n", 0.0, 0.0, 0.0, 0.0);
    Vio_printf(sock, "%12.5e%12.5e%7d%7d", 0.0, 0.0, 0, 0);

    /* Write out the entries */
    icol = 0;
    for (k=0; k<nz; k++) {
        Vio_printf(sock, "\n%7d%7d%7d\n", k+1, thee->nx, thee->ny);
        icol = 0;
        for (j=0; j<ny; j++) {
            for (i=0; i<nx; i++) {
                u = k*(nx)*(ny)+j*(nx)+i;
                icol++;
                Vio_printf(sock, " %12.5e", thee->data[u]);
                if (icol == 6) {
                    icol = 0;
                    Vio_printf(sock, "\n");
                }
            }
        }
    }