diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/hrs-scaling.c | 10 | ||||
| -rw-r--r-- | src/hrs-scaling.h | 3 | ||||
| -rw-r--r-- | src/partialator.c | 22 |
3 files changed, 26 insertions, 9 deletions
diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c index f84f82bb..e8376573 100644 --- a/src/hrs-scaling.c +++ b/src/hrs-scaling.c @@ -228,6 +228,7 @@ struct merge_queue_args Crystal **crystals; int n_started; PartialityModel pmodel; + double push_res; }; @@ -323,7 +324,7 @@ static void run_merge_job(void *vwargs, int cookie) res = resolution(crystal_get_cell(cr), h, k, l); - if ( 2.0*res > crystal_get_resolution_limit(cr) ) { + if ( 2.0*res > crystal_get_resolution_limit(cr)+push_res ) { unlock_reflection(f); continue; } @@ -355,7 +356,7 @@ static void finalise_merge_job(void *vqargs, void *vwargs) RefList *lsq_intensities(Crystal **crystals, int n, int n_threads, - PartialityModel pmodel, int min_meas) + PartialityModel pmodel, int min_meas, double push_res) { RefList *full; RefList *full2; @@ -369,6 +370,7 @@ RefList *lsq_intensities(Crystal **crystals, int n, int n_threads, qargs.n_started = 0; qargs.crystals = crystals; qargs.pmodel = pmodel; + qargs.push_res = push_res; pthread_rwlock_init(&qargs.full_lock, NULL); run_threads(n_threads, run_merge_job, create_merge_job, @@ -505,7 +507,7 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, } /* Create an initial list to refine against */ - full = lsq_intensities(crystals, n, n_threads, pmodel, min_redundancy); + full = lsq_intensities(crystals, n, n_threads, pmodel, min_redundancy, 0.0); old_osfs = malloc(n*sizeof(double)); old_Bs = malloc(n*sizeof(double)); @@ -557,7 +559,7 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, /* Generate list for next iteration */ reflist_free(full); full = lsq_intensities(crystals, n, n_threads, pmodel, - min_redundancy); + min_redundancy, 0.0); i++; diff --git a/src/hrs-scaling.h b/src/hrs-scaling.h index b7954527..42d153b0 100644 --- a/src/hrs-scaling.h +++ b/src/hrs-scaling.h @@ -44,6 +44,7 @@ extern RefList *scale_intensities(Crystal **crystals, int n, int n_threads, extern RefList *lsq_intensities(Crystal **crystals, int n, int n_threads, - PartialityModel pmodel, int min_meas); + PartialityModel pmodel, int min_meas, + double push_res); #endif /* HRS_SCALING_H */ diff --git a/src/partialator.c b/src/partialator.c index 5ea1a426..572dd719 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -76,6 +76,7 @@ static void show_help(const char *s) " --min-measurements=<n> Minimum number of measurements to require.\n" " --no-polarisation Disable polarisation correction.\n" " --max-adu=<n> Saturation value of detector.\n" +" --push-res=<n> Merge higher than apparent resolution cutoff.\n" " -j <n> Run <n> analyses in parallel.\n"); } @@ -360,6 +361,7 @@ int main(int argc, char *argv[]) double max_adu = +INFINITY; char *sparams_fn = NULL; FILE *sparams_fh; + double push_res = 0.0; /* Long options */ const struct option longopts[] = { @@ -376,6 +378,8 @@ int main(int argc, char *argv[]) {"min-measurements", 1, NULL, 2}, {"max-adu", 1, NULL, 3}, {"start-params", 1, NULL, 4}, + {"push-res", 1, NULL, 5}, + {"res-push", 1, NULL, 5}, /* compat */ {"no-scale", 0, &no_scale, 1}, {"no-polarisation", 0, &polarisation, 0}, @@ -454,6 +458,16 @@ int main(int argc, char *argv[]) sparams_fn = strdup(optarg); break; + case 5 : + errno = 0; + push_res = strtod(optarg, &rval); + if ( *rval != '\0' ) { + ERROR("Invalid value for --push-res.\n"); + return 1; + } + push_res = push_res*1e9; + break; + case 0 : break; @@ -635,7 +649,7 @@ int main(int argc, char *argv[]) /* Make initial estimates */ full = lsq_intensities(crystals, n_crystals, nthreads, pmodel, - min_measurements); + min_measurements, push_res); check_rejection(crystals, n_crystals); @@ -668,7 +682,7 @@ int main(int argc, char *argv[]) /* Re-estimate all the full intensities */ reflist_free(full); full = lsq_intensities(crystals, n_crystals, nthreads, - pmodel, min_measurements); + pmodel, min_measurements, push_res); check_rejection(crystals, n_crystals); @@ -701,12 +715,12 @@ int main(int argc, char *argv[]) } snprintf(tmp, 1024, "%s1", outfile); split = lsq_intensities(crystals1, n_crystals1, nthreads, - pmodel, min_measurements); + pmodel, min_measurements, push_res); write_reflist(tmp, split); reflist_free(split); snprintf(tmp, 1024, "%s2", outfile); split = lsq_intensities(crystals2, n_crystals2, nthreads, - pmodel, min_measurements); + pmodel, min_measurements, push_res); write_reflist(tmp, split); reflist_free(split); |