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authorThomas White <taw@physics.org>2012-03-01 18:04:22 +0100
committerThomas White <taw@physics.org>2012-03-01 18:04:22 +0100
commit4b29d253427e620ed549cb829d99c8f1b9b7af29 (patch)
tree04cf72c1e10225ae1511e2fc3c98fd05334aca78 /src/check_hkl.c
parent073f9ca18dcb0ae11aae8358b9fb964ef2ae3f88 (diff)
More documentation work
Diffstat (limited to 'src/check_hkl.c')
-rw-r--r--src/check_hkl.c15
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);