diff options
Diffstat (limited to 'src/check_hkl.c')
| -rw-r--r-- | src/check_hkl.c | 15 |
1 files changed, 6 insertions, 9 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c index bdcc838f..9473f9f6 100644 --- a/src/check_hkl.c +++ b/src/check_hkl.c @@ -53,9 +53,9 @@ static void show_help(const char *s) "\n" " -h, --help Display this help message.\n" " -y, --symmetry=<sym> The symmetry of the input file.\n" -" -p, --pdb=<filename> PDB file to use (default: molecule.pdb).\n" -" --rmin=<res> Fix lower resolution limit for --shells (m^-1).\n" -" --rmax=<res> Fix upper resolution limit for --shells (m^-1).\n" +" -p, --pdb=<filename> PDB file to use.\n" +" --rmin=<res> Fix lower resolution limit for resolution shells. (m^-1).\n" +" --rmax=<res> Fix upper resolution limit for resolution shells. (m^-1).\n" " --sigma-cutoff=<n> Discard reflections with I/sigma(I) < n.\n" "\n"); } @@ -91,11 +91,6 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, double bsx, bsy, bsz; double csx, csy, csz; - if ( cell == NULL ) { - ERROR("Need the unit cell to plot resolution shells.\n"); - return; - } - fh = fopen("shells.dat", "w"); if ( fh == NULL ) { ERROR("Couldn't open 'shells.dat'\n"); @@ -382,7 +377,9 @@ int main(int argc, char *argv[]) file = strdup(argv[optind++]); if ( pdb == NULL ) { - pdb = strdup("molecule.pdb"); + ERROR("You need to provide a PDB file containing" + " the unit cell.\n"); + return 1; } cell = load_cell_from_pdb(pdb); free(pdb); |