diff options
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 25 |
1 files changed, 17 insertions, 8 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 4c66f53a..1c99d84a 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -49,6 +49,8 @@ static void show_help(const char *s) " -e, --output-every=<n> Analyse figures of merit after every n patterns\n" " Default: 1000. A value of zero means to do the\n" " analysis only after reading all the patterns.\n" +" --no-analyse Don't perform any kind of analysis, just merge the\n" +" intensities.\n" " -r, --rvsq Output lists of R vs |q| (\"Luzzatti plots\") when\n" " analysing figures of merit.\n" " --stop-after=<n> Stop after processing n patterns. Zero means\n" @@ -178,15 +180,16 @@ int main(int argc, char *argv[]) char *output = NULL; FILE *fh; unsigned int n_patterns; - double *ref, *trueref; + double *ref, *trueref = NULL; unsigned int *counts; char *rval; - struct molecule *mol; + struct molecule *mol = NULL; int config_maxonly = 0; int config_every = 1000; int config_rvsq = 0; int config_stopafter = 0; int config_zoneaxis = 0; + int config_noanalyse = 0; /* Long options */ const struct option longopts[] = { @@ -195,6 +198,7 @@ int main(int argc, char *argv[]) {"output", 1, NULL, 'o'}, {"max-only", 0, &config_maxonly, 1}, {"output-every", 1, NULL, 'e'}, + {"no-analyse", 0, &config_noanalyse, 1}, {"rvsq", 0, NULL, 'r'}, {"stop-after", 1, NULL, 's'}, {"zone-axis", 0, &config_zoneaxis, 1}, @@ -251,12 +255,15 @@ int main(int argc, char *argv[]) return 1; } - mol = load_molecule(); - get_reflections_cached(mol, eV_to_J(2.0e3)); - ref = new_list_intensity(); counts = new_list_count(); - trueref = ideal_intensities(mol->reflections); + + if ( !config_noanalyse ) { + mol = load_molecule(); + get_reflections_cached(mol, eV_to_J(2.0e3)); + + trueref = ideal_intensities(mol->reflections); + } if ( strcmp(filename, "-") == 0 ) { fh = stdin; @@ -315,8 +322,10 @@ int main(int argc, char *argv[]) fclose(fh); - process_reflections(ref, trueref, counts, n_patterns, mol->cell, - config_rvsq, config_zoneaxis); + if ( !config_noanalyse ) { + process_reflections(ref, trueref, counts, n_patterns, mol->cell, + config_rvsq, config_zoneaxis); + } if ( output != NULL ) { write_reflections(output, counts, ref, 0, NULL); |