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/compare_hkl.c | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) (limited to 'src/compare_hkl.c') diff --git a/src/compare_hkl.c b/src/compare_hkl.c index e10b93aa..a35e4f3b 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -89,7 +89,7 @@ static void show_help(const char *s) "Compare intensity lists.\n" "\n" " -y, --symmetry= The symmetry of both the input files.\n" -" -p, --pdb= PDB file to use.\n" +" -p, --pdb= Unit cell file to use.\n" " --fom= Calculate this figure of merit Choose from:\n" " R1I, R1F, R2, Rsplit, CC, CCstar,\n" " CCano, CRDano, Rano, Rano/Rsplit\n" @@ -916,7 +916,7 @@ int main(int argc, char *argv[]) RefList *list1_raw; RefList *list2_raw; enum fom fom = FOM_R1I; - char *pdb = NULL; + char *cellfile = NULL; float rmin_fix = -1.0; float rmax_fix = -1.0; double rmin, rmax; @@ -974,7 +974,7 @@ int main(int argc, char *argv[]) break; case 'p' : - pdb = strdup(optarg); + cellfile = strdup(optarg); break; case 'u' : @@ -1116,15 +1116,15 @@ int main(int argc, char *argv[]) afile = strdup(argv[optind++]); bfile = strdup(argv[optind]); - if ( pdb == NULL ) { - ERROR("You must provide a PDB file with the unit cell.\n"); + if ( cellfile == NULL ) { + ERROR("You must provide a unit cell.\n"); exit(1); } if ( shell_file == NULL ) shell_file = strdup("shells.dat"); - cell = load_cell_from_pdb(pdb); - free(pdb); + cell = load_cell_from_file(cellfile); + free(cellfile); list1_raw = read_reflections(afile); if ( list1_raw == NULL ) { -- cgit v1.2.3