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authorThomas White <taw@physics.org>2015-11-19 13:08:02 +0100
committerThomas White <taw@physics.org>2015-11-19 14:33:08 +0100
commit08b93f124d2fc60cfa1dfff82b1700a2f2fbf91f (patch)
tree04519b9805cc1893f09809c5dacf1638e40c2cea
parent40dd7ff04a44688544e22cc3a0384bef808abc64 (diff)
Count reflections in merge and scaling
-rw-r--r--src/merge.c13
-rw-r--r--src/scaling.c20
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",