diff options
| -rw-r--r-- | src/get_hkl.c | 33 |
1 files changed, 31 insertions, 2 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c index 14f79266..8c7db771 100644 --- a/src/get_hkl.c +++ b/src/get_hkl.c @@ -45,6 +45,9 @@ static void show_help(const char *s) " 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" +" --no-phases Do not try to use phases in the input file.\n" +" --multiplicity Multiply intensities by the number of\n" +" equivalent reflections.\n" ); } @@ -153,6 +156,8 @@ int main(int argc, char *argv[]) struct molecule *mol; char *template = NULL; int config_noisify = 0; + int config_nophase = 0; + int config_multi = 0; char *holo = NULL; char *mero = NULL; char *output = NULL; @@ -171,6 +176,8 @@ int main(int argc, char *argv[]) {"symmetry", 1, NULL, 'y'}, {"intensities", 1, NULL, 'i'}, {"pdb", 1, NULL, 'p'}, + {"no-phases", 0, &config_nophase, 1}, + {"multiplicity", 0, &config_multi, 1}, {0, 0, NULL, 0} }; @@ -220,14 +227,17 @@ int main(int argc, char *argv[]) } mol = load_molecule(filename); - phases = new_list_phase(); + if ( !config_nophase ) { + phases = new_list_phase(); + } else { + phases = NULL; + } if ( input == NULL ) { input_items = new_items(); ideal_ref = get_reflections(mol, eV_to_J(1790.0), 1/(0.05e-9), phases, input_items); } else { ideal_ref = new_list_intensity(); - phases = new_list_phase(); input_items = read_reflections(input, ideal_ref, phases, NULL); free(input); } @@ -242,6 +252,25 @@ int main(int argc, char *argv[]) input_items = new; } + if ( config_multi ) { + + int i; + + for ( i=0; i<num_items(input_items); i++ ) { + + struct refl_item *it; + double inty; + + it = get_item(input_items, i); + inty = lookup_intensity(ideal_ref, it->h, it->k, it->l); + inty *= num_equivs(it->h, it->k, it->l, mero); + set_intensity(ideal_ref, it->h, it->k, it->l, inty); + STATUS("%i %i %i %i\n", it->h, it->k, it->l, + num_equivs(it->h, it->k, it->l, mero)); + + } + } + if ( template ) { /* Write out only reflections which are in the template * (and which we have in the input) */ |