diff options
| -rw-r--r-- | src/process_hkl.c | 18 |
1 files changed, 15 insertions, 3 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 306ee49f..8698b30a 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -42,6 +42,7 @@ static void show_help(const char *s) " -i, --input=<filename> Specify input filename (\"-\" for stdin).\n" " -o, --output=<filename> Specify output filename for merged intensities\n" " (don't specify for no output).\n" +" -p, --pdb=<filename> PDB file to use (default: molecule.pdb).\n" "\n" " --max-only Take the integrated intensity to be equal to the\n" " maximum intensity measured for that reflection.\n" @@ -245,6 +246,7 @@ int main(int argc, char *argv[]) unsigned int *new_counts = NULL; unsigned int n_total_patterns; unsigned int *truecounts = NULL; + char *pdb = NULL; float f0; int f0_valid; @@ -261,12 +263,13 @@ int main(int argc, char *argv[]) {"compare-with", 0, NULL, 'c'}, {"sum", 0, &config_sum, 1}, {"detwin", 0, &config_detwin, 1}, - {"scale", 0, &config_scale, 1}, + {"scale", 0, &config_scale, 1}, + {"pdb", 1, NULL, 'p'}, {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "hi:e:ro:", longopts, NULL)) != -1) { + while ((c = getopt_long(argc, argv, "hi:e:ro:p:", longopts, NULL)) != -1) { switch (c) { case 'h' : { @@ -304,6 +307,11 @@ int main(int argc, char *argv[]) break; } + case 'p' : { + pdb = strdup(optarg); + break; + } + case 0 : { break; } @@ -329,9 +337,13 @@ int main(int argc, char *argv[]) trueref = NULL; } + if ( pdb == NULL ) { + pdb = strdup("molecule.pdb"); + } + model = new_list_intensity(); model_counts = new_list_count(); - cell = load_cell_from_pdb("molecule.pdb"); + cell = load_cell_from_pdb(pdb); new_pattern = new_list_intensity(); new_counts = new_list_count(); |