From 4b29d253427e620ed549cb829d99c8f1b9b7af29 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Thu, 1 Mar 2012 18:04:22 +0100 Subject: More documentation work --- src/check_hkl.c | 15 ++++++--------- 1 file changed, 6 insertions(+), 9 deletions(-) (limited to 'src/check_hkl.c') 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= The symmetry of the input file.\n" -" -p, --pdb= PDB file to use (default: molecule.pdb).\n" -" --rmin= Fix lower resolution limit for --shells (m^-1).\n" -" --rmax= Fix upper resolution limit for --shells (m^-1).\n" +" -p, --pdb= PDB file to use.\n" +" --rmin= Fix lower resolution limit for resolution shells. (m^-1).\n" +" --rmax= Fix upper resolution limit for resolution shells. (m^-1).\n" " --sigma-cutoff= 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); -- cgit v1.2.3