diff options
| author | Thomas White <taw@physics.org> | 2010-08-26 17:29:13 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:26:56 +0100 |
| commit | ab97b033321e3d413c964237fe9a717e6dcd146f (patch) | |
| tree | 20e570215af439da6bf51af6a8dffb88478baaf3 | |
| parent | 6b1108c5576311a212a366b95bc6ba13ccf662bf (diff) | |
compare_hkl: Add -p (PDB) option
| -rw-r--r-- | src/compare_hkl.c | 17 |
1 files changed, 15 insertions, 2 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 6f033400..ead7b062 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -41,6 +41,7 @@ static void show_help(const char *s) " -h, --help Display this help message.\n" " -o, --output=<filename> Specify output filename for correction factor.\n" " -y, --symmetry=<sym> The symmetry of both the input files.\n" +" -p, --pdb=<filename> PDB file to use (default: molecule.pdb).\n" "\n"); } @@ -140,6 +141,7 @@ int main(int argc, char *argv[]) int i, ncom; ReflItemList *i1, *i2, *icommon; int config_luzzati = 0; + char *pdb = NULL; /* Long options */ const struct option longopts[] = { @@ -147,11 +149,12 @@ int main(int argc, char *argv[]) {"output", 1, NULL, 'o'}, {"symmetry", 1, NULL, 'y'}, {"luzzati", 0, &config_luzzati, 1}, + {"pdb", 1, NULL, 'p'}, {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "ho:y:", longopts, NULL)) != -1) { + while ((c = getopt_long(argc, argv, "ho:y:p:", longopts, NULL)) != -1) { switch (c) { case 'h' : @@ -166,6 +169,10 @@ int main(int argc, char *argv[]) sym = strdup(optarg); break; + case 'p' : + pdb = strdup(optarg); + break; + case 0 : break; @@ -187,7 +194,13 @@ int main(int argc, char *argv[]) afile = strdup(argv[optind++]); bfile = strdup(argv[optind]); - cell = load_cell_from_pdb("molecule.pdb"); + if ( pdb == NULL ) { + pdb = strdup("molecule.pdb"); + } + + cell = load_cell_from_pdb(pdb); + free(pdb); + ref1 = new_list_intensity(); i1 = read_reflections(afile, ref1, NULL, NULL); if ( i1 == NULL ) { |