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/check_hkl.c | |
| parent | 2c959daa7a46b99a10dd5a1998b62ccb8def97de (diff) | |
Introduce CrystFEL unit cell files
Diffstat (limited to 'src/check_hkl.c')
| -rw-r--r-- | src/check_hkl.c | 15 |
1 files changed, 7 insertions, 8 deletions
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=<sym> The symmetry of the input file.\n" -" -p, --pdb=<filename> PDB file to use.\n" +" -p, --pdb=<filename> Unit cell file to use (PDB or CrystFEL format).\n" " --rmin=<res> Low resolution cutoff (1/d in m^-1).\n" " --rmax=<res> High resolution cutoff (1/d in m^-1).\n" " --lowres=<n> 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 ) { |