From 6a6cb3b4d7f15c234a79ff8421a0ae5c1a1dcb2a Mon Sep 17 00:00:00 2001 From: Thomas White Date: Fri, 19 Sep 2014 16:07:24 +0200 Subject: Introduce CrystFEL unit cell files --- src/check_hkl.c | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) (limited to 'src/check_hkl.c') diff --git a/src/check_hkl.c b/src/check_hkl.c index f22373b0..e10f5f29 100644 --- a/src/check_hkl.c +++ b/src/check_hkl.c @@ -57,7 +57,7 @@ static void show_help(const char *s) " -h, --help Display this help message.\n" " --version Print CrystFEL version number and exit.\n" " -y, --symmetry= The symmetry of the input file.\n" -" -p, --pdb= PDB file to use.\n" +" -p, --pdb= Unit cell file to use (PDB or CrystFEL format).\n" " --rmin= Low resolution cutoff (1/d in m^-1).\n" " --rmax= High resolution cutoff (1/d in m^-1).\n" " --lowres= Low resolution cutoff in (d in A).\n" @@ -692,7 +692,7 @@ int main(int argc, char *argv[]) RefList *list; Reflection *refl; RefListIterator *iter; - char *pdb = NULL; + char *cellfile = NULL; int rej = 0; float rmin_fix = -1.0; float rmax_fix = -1.0; @@ -751,7 +751,7 @@ int main(int argc, char *argv[]) break; case 'p' : - pdb = strdup(optarg); + cellfile = strdup(optarg); break; case 0 : @@ -833,13 +833,12 @@ int main(int argc, char *argv[]) file = strdup(argv[optind++]); - if ( pdb == NULL ) { - ERROR("You need to provide a PDB file containing" - " the unit cell.\n"); + if ( cellfile == NULL ) { + ERROR("You need to provide a unit cell.\n"); return 1; } - cell = load_cell_from_pdb(pdb); - free(pdb); + cell = load_cell_from_file(cellfile); + free(cellfile); raw_list = read_reflections(file); if ( raw_list == NULL ) { -- cgit v1.2.3