diff options
| -rw-r--r-- | src/process_hkl.c | 5 | ||||
| -rw-r--r-- | src/reflections.c | 7 |
2 files changed, 7 insertions, 5 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 0d09ad3f..89d79a78 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -258,10 +258,9 @@ int main(int argc, char *argv[]) ref = new_list_intensity(); counts = new_list_count(); + mol = load_molecule(); if ( !config_noanalyse ) { - mol = load_molecule(); get_reflections_cached(mol, eV_to_J(2.0e3)); - trueref = ideal_intensities(mol->reflections); } @@ -328,7 +327,7 @@ int main(int argc, char *argv[]) } if ( output != NULL ) { - write_reflections(output, counts, ref, 0, NULL); + write_reflections(output, counts, ref, 0, mol->cell); } STATUS("There were %u patterns.\n", n_patterns); diff --git a/src/reflections.c b/src/reflections.c index 4379e25f..88b2ab59 100644 --- a/src/reflections.c +++ b/src/reflections.c @@ -53,7 +53,7 @@ void write_reflections(const char *filename, unsigned int *counts, for ( l=-INDMAX; l<INDMAX; l++ ) { int N; - double F; + double F, s; if ( counts ) { N = lookup_count(counts, h, k, l); @@ -65,7 +65,10 @@ void write_reflections(const char *filename, unsigned int *counts, F = lookup_intensity(ref, h, k, l) / N; if ( zone_axis && (l != 0) ) continue; - fprintf(fh, "%3i %3i %3i %f\n", h, k, l, F); + s = resolution(cell, h, k, l); + + /* h, k, l, I, sigma(I), s */ + fprintf(fh, "%3i %3i %3i %f %f %f\n", h, k, l, F, 0.0, s/1.0e9); } } |