Count reflections in merge and scaling

2 files changed, 29 insertions, 4 deletions

diff --git a/src/merge.c b/src/merge.c
index 488b25df..8d1fae0f 100644
--- a/src/merge.c
+++ b/src/merge.c
@@ -62,6 +62,7 @@ struct merge_queue_args
 	PartialityModel pmodel;
 	double push_res;
 	int use_weak;
+	long long int n_reflections;
 };
 
 
@@ -70,6 +71,7 @@ struct merge_worker_args
 	struct merge_queue_args *qargs;
 	Crystal *crystal;
 	int crystal_number;
+	int n_reflections;
 };
 
 
@@ -140,6 +142,8 @@ static void run_merge_job(void *vwargs, int cookie)
 	RefListIterator *iter;
 	double G, B;
 
+	wargs->n_reflections = 0;
+
 	/* If this crystal's scaling was dodgy, it doesn't contribute to the
 	 * merged intensities */
 	if ( crystal_get_user_flag(cr) != 0 ) return;
@@ -207,12 +211,18 @@ static void run_merge_job(void *vwargs, int cookie)
 		set_temp1(f, temp);
 		set_redundancy(f, get_redundancy(f)+1);
 		unlock_reflection(f);
+
+		wargs->n_reflections++;
+
 	}
 }
 
 
 static void finalise_merge_job(void *vqargs, void *vwargs)
 {
+	struct merge_queue_args *qargs = vqargs;
+	struct merge_worker_args *wargs = vwargs;
+	qargs->n_reflections += wargs->n_reflections;
 	free(vwargs);
 }
 
@@ -240,6 +250,7 @@ RefList *merge_intensities(Crystal **crystals, int n, int n_threads,
 	qargs.pmodel = pmodel;
 	qargs.push_res = push_res;
 	qargs.use_weak = use_weak;
+	qargs.n_reflections = 0;
 	pthread_rwlock_init(&qargs.full_lock, NULL);
 
 	run_threads(n_threads, run_merge_job, create_merge_job,
@@ -273,6 +284,8 @@ RefList *merge_intensities(Crystal **crystals, int n, int n_threads,
 		}
 	}
 
+	STATUS("%lli reflections went into the merge.\n", qargs.n_reflections);
+
 	reflist_free(full);
 	return full2;
 }
diff --git a/src/scaling.c b/src/scaling.c
index 5bfba451..dfe76d69 100644
--- a/src/scaling.c
+++ b/src/scaling.c
@@ -79,7 +79,7 @@ static void apply_shift(Crystal *cr, int k, double shift)
 
 /* Perform one cycle of scaling of 'cr' against 'full' */
 static double scale_iterate(Crystal *cr, const RefList *full,
-                            PartialityModel pmodel)
+                            PartialityModel pmodel, int *nr)
 {
 	gsl_matrix *M;
 	gsl_vector *v;
@@ -94,6 +94,8 @@ static double scale_iterate(Crystal *cr, const RefList *full,
 	enum gparam rv[32];
 	double G, B;
 
+	*nr = 0;
+
 	rv[num_params++] = GPARAM_OSF;
 	rv[num_params++] = GPARAM_BFAC;
 
@@ -191,6 +193,8 @@ static double scale_iterate(Crystal *cr, const RefList *full,
 		nref++;
 	}
 
+	*nr = nref;
+
 	if ( nref < num_params ) {
 		crystal_set_user_flag(cr, PRFLAG_FEWREFL);
 		gsl_matrix_free(M);
@@ -287,7 +291,7 @@ double log_residual(Crystal *cr, const RefList *full, int free,
 
 
 static void do_scale_refine(Crystal *cr, const RefList *full,
-                            PartialityModel pmodel)
+                            PartialityModel pmodel, int *nr)
 {
 	int i, done;
 	double old_dev;
@@ -300,7 +304,7 @@ static void do_scale_refine(Crystal *cr, const RefList *full,
 
 		double dev;
 
-		scale_iterate(cr, full, pmodel);
+		scale_iterate(cr, full, pmodel, nr);
 
 		dev = log_residual(cr, full, 0, 0, NULL);
 		if ( fabs(dev - old_dev) < dev*0.01 ) done = 1;
@@ -317,6 +321,7 @@ struct scale_args
 	RefList *full;
 	Crystal *crystal;
 	PartialityModel pmodel;
+	int n_reflections;
 };
 
 
@@ -326,6 +331,7 @@ struct queue_args
 	int n_done;
 	Crystal **crystals;
 	int n_crystals;
+	long long int n_reflections;
 	struct scale_args task_defaults;
 };
 
@@ -333,7 +339,8 @@ struct queue_args
 static void scale_crystal(void *task, int id)
 {
 	struct scale_args *pargs = task;
-	do_scale_refine(pargs->crystal, pargs->full, pargs->pmodel);
+	do_scale_refine(pargs->crystal, pargs->full, pargs->pmodel,
+	                &pargs->n_reflections);
 }
 
 
@@ -356,8 +363,10 @@ static void *get_crystal(void *vqargs)
 static void done_crystal(void *vqargs, void *task)
 {
 	struct queue_args *qa = vqargs;
+	struct scale_args *wargs = task;
 
 	qa->n_done++;
+	qa->n_reflections += wargs->n_reflections;
 
 	progress_bar(qa->n_done, qa->n_crystals, "Scaling");
 	free(task);
@@ -419,8 +428,11 @@ void scale_all(Crystal **crystals, int n_crystals, int nthreads,
 		qargs.task_defaults.full = full;
 		qargs.n_started = 0;
 		qargs.n_done = 0;
+		qargs.n_reflections = 0;
 		run_threads(nthreads, scale_crystal, get_crystal, done_crystal,
 		            &qargs, n_crystals, 0, 0, 0);
+		STATUS("%lli reflections went into the scaling.\n",
+		       qargs.n_reflections);
 
 		new_res = total_log_r(crystals, n_crystals, full, &ninc);
 		STATUS("Log residual went from %e to %e, %i crystals\n",