diff options
Diffstat (limited to 'src/get_hkl.c')
| -rw-r--r-- | src/get_hkl.c | 21 |
1 files changed, 17 insertions, 4 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c index ae279a8e..735ae52a 100644 --- a/src/get_hkl.c +++ b/src/get_hkl.c @@ -41,7 +41,9 @@ static void show_help(const char *s) " --zone-axis Generate hk0 intensities only (and add\n" " Synth2D-style header.\n" " -i, --intensities=<file> Read intensities from file instead of\n" -" calculating them from scratch.\n" +" calculating them from scratch. You might use\n" +" this if you need to apply noise or twinning.\n" +" -p, --pdb=<file> PDB file from which to get the structure.\n" ); } @@ -114,6 +116,7 @@ int main(int argc, char *argv[]) unsigned int *cts; char *input = NULL; signed int h, k, l; + char *filename = NULL; /* Long options */ const struct option longopts[] = { @@ -124,11 +127,12 @@ int main(int argc, char *argv[]) {"twin", 0, &config_twin, 1}, {"zone-axis", 0, &config_za, 1}, {"intensities", 1, NULL, 'i'}, + {"pdb", 1, NULL, 'p'}, {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "ht:o:i:", longopts, NULL)) != -1) { + while ((c = getopt_long(argc, argv, "ht:o:i:p:", longopts, NULL)) != -1) { switch (c) { case 'h' : { @@ -151,6 +155,11 @@ int main(int argc, char *argv[]) break; } + case 'p' : { + filename = strdup(optarg); + break; + } + case 0 : { break; } @@ -162,10 +171,14 @@ int main(int argc, char *argv[]) } - mol = load_molecule(); + if ( filename == NULL ) { + filename = strdup("molecule.pdb"); + } + + mol = load_molecule(filename); cts = new_list_count(); if ( input == NULL ) { - ideal_ref = get_reflections(mol, eV_to_J(1790.0), 1/(0.6e-9), cts); + ideal_ref = get_reflections(mol, eV_to_J(1790.0), 1/(0.05e-9), cts); } else { ideal_ref = read_reflections(input, cts); free(input); |