diff options
| author | Thomas White <taw@physics.org> | 2014-09-19 16:07:24 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2014-09-19 16:23:39 +0200 |
| commit | 6a6cb3b4d7f15c234a79ff8421a0ae5c1a1dcb2a (patch) | |
| tree | 00f6e0da9a8d086af18b0b1f34433bc115c9f206 /src/compare_hkl.c | |
| parent | 2c959daa7a46b99a10dd5a1998b62ccb8def97de (diff) | |
Introduce CrystFEL unit cell files
Diffstat (limited to 'src/compare_hkl.c')
| -rw-r--r-- | src/compare_hkl.c | 14 |
1 files changed, 7 insertions, 7 deletions
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=<sym> The symmetry of both the input files.\n" -" -p, --pdb=<filename> PDB file to use.\n" +" -p, --pdb=<filename> Unit cell file to use.\n" " --fom=<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 ) { |