partialator: Add --push-res

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);