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-rw-r--r--src/partialator.c13
-rw-r--r--src/post-refinement.c74
-rw-r--r--src/post-refinement.h18
3 files changed, 78 insertions, 27 deletions
diff --git a/src/partialator.c b/src/partialator.c
index 079d4d46..5032296f 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -991,19 +991,28 @@ int main(int argc, char *argv[])
for ( i=0; i<n_iter; i++ ) {
double init_dev, init_free_dev;
+ double init_log_dev, init_free_log_dev;
double final_dev, final_free_dev;
+ double final_log_dev, final_free_log_dev;
STATUS("Refinement cycle %i of %i\n", i+1, n_iter);
/* Refine all crystals to get the best fit */
refine_all(crystals, n_crystals, full, nthreads, pmodel,
- no_scale, no_pr, &init_dev, &init_free_dev,
- &final_dev, &final_free_dev);
+ no_scale, no_pr,
+ &init_dev, &init_free_dev,
+ &init_log_dev, &init_free_log_dev,
+ &final_dev, &final_free_dev,
+ &final_log_dev, &final_free_log_dev);
STATUS("Overall residual: initial = %e, final = %e\n",
init_dev, final_dev);
STATUS("Overall free residual: initial = %e, final = %e\n",
init_free_dev, final_free_dev);
+ STATUS("Overall log residual: initial = %e, final = %e\n",
+ init_log_dev, final_log_dev);
+ STATUS("Overall log free residual: initial = %e, final = %e\n",
+ init_free_log_dev, final_free_log_dev);
check_rejection(crystals, n_crystals, full, max_B);
normalise_scales(crystals, n_crystals);
diff --git a/src/post-refinement.c b/src/post-refinement.c
index d21108fd..1923ff4c 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -819,8 +819,8 @@ static void write_residual_graph(Crystal *cr, const RefList *full)
}
-static double do_scale_refine(Crystal *cr, const RefList *full,
- PartialityModel pmodel, int verbose)
+static void do_scale_refine(Crystal *cr, const RefList *full,
+ PartialityModel pmodel, int verbose)
{
int i, done;
double old_dev;
@@ -859,13 +859,11 @@ static double do_scale_refine(Crystal *cr, const RefList *full,
STATUS("Final G=%.2f, B=%e\n", crystal_get_osf(cr),
crystal_get_Bfac(cr));
}
-
- return old_dev;
}
-static double do_pr_refine(Crystal *cr, const RefList *full,
- PartialityModel pmodel, int verbose)
+static void do_pr_refine(Crystal *cr, const RefList *full,
+ PartialityModel pmodel, int verbose)
{
int i, done;
double old_dev;
@@ -917,8 +915,6 @@ static double do_pr_refine(Crystal *cr, const RefList *full,
&csx, &csy, &csz);
STATUS("Final asx = %e\n", asx);
}
-
- return old_dev;
}
@@ -927,17 +923,17 @@ static struct prdata pr_refine(Crystal *cr, const RefList *full,
{
int verbose = 0;
struct prdata prdata;
- double final_dev;
prdata.refined = 0;
prdata.n_filtered = 0;
prdata.initial_residual = residual(cr, full, 0, 0, NULL);
prdata.initial_free_residual = residual(cr, full, 0, 1, NULL);
- final_dev = prdata.initial_residual;
+ prdata.initial_log_residual = log_residual(cr, full, 0);
+ prdata.initial_free_log_residual = log_residual(cr, full, 1);
if ( !no_scale ) {
- final_dev = do_scale_refine(cr, full, pmodel, verbose);
+ do_scale_refine(cr, full, pmodel, verbose);
}
if ( verbose ) {
@@ -945,16 +941,18 @@ static struct prdata pr_refine(Crystal *cr, const RefList *full,
}
if ( !no_pr ) {
- final_dev = do_pr_refine(cr, full, pmodel, verbose);
+ do_pr_refine(cr, full, pmodel, verbose);
}
if ( crystal_get_user_flag(cr) == 0 ) {
prdata.refined = 1;
}
+ prdata.final_residual = residual(cr, full, 0, 0, NULL);
prdata.final_free_residual = residual(cr, full, 0, 1, NULL);
- prdata.final_residual = final_dev;
+ prdata.final_log_residual = log_residual(cr, full, 0);
+ prdata.final_free_log_residual = log_residual(cr, full, 1);
- if ( isnan(final_dev) ) {
+ if ( isnan(prdata.final_residual) ) {
STATUS("nan residual! Image serial %i\n",
crystal_get_image(cr)->serial);
}
@@ -983,8 +981,12 @@ struct queue_args
struct refine_args task_defaults;
double initial_residual;
double initial_free_residual;
+ double initial_log_residual;
+ double initial_free_log_residual;
double final_residual;
double final_free_residual;
+ double final_log_residual;
+ double final_free_log_residual;
};
@@ -1016,16 +1018,32 @@ static void *get_image(void *vqargs)
static void done_image(void *vqargs, void *task)
{
- struct queue_args *qargs = vqargs;
+ struct queue_args *qa = vqargs;
struct refine_args *pargs = task;
+ struct prdata *prd = &pargs->prdata;
+
+ qa->n_done++;
+
+ if ( !isnan(prd->initial_residual)
+ && !isnan(prd->initial_free_residual)
+ && !isnan(prd->initial_log_residual)
+ && !isnan(prd->initial_free_log_residual)
+ && !isnan(prd->final_residual)
+ && !isnan(prd->final_free_residual)
+ && !isnan(prd->final_log_residual)
+ && !isnan(prd->final_free_log_residual) )
+ {
+ qa->initial_residual += prd->initial_residual;
+ qa->initial_free_residual += prd->initial_free_residual;
+ qa->initial_log_residual += prd->initial_log_residual;
+ qa->initial_free_log_residual += prd->initial_free_log_residual;
+ qa->final_residual += prd->final_residual;
+ qa->final_free_residual += prd->final_free_residual;
+ qa->final_log_residual += prd->final_log_residual;
+ qa->final_free_log_residual += prd->final_free_log_residual;
+ }
- qargs->n_done++;
- qargs->initial_residual += pargs->prdata.initial_residual;
- qargs->initial_free_residual += pargs->prdata.initial_free_residual;
- qargs->final_residual += pargs->prdata.final_residual;
- qargs->final_free_residual += pargs->prdata.final_free_residual;
-
- progress_bar(qargs->n_done, qargs->n_crystals, "Refining");
+ progress_bar(qa->n_done, qa->n_crystals, "Refining");
free(task);
}
@@ -1034,7 +1052,9 @@ void refine_all(Crystal **crystals, int n_crystals,
RefList *full, int nthreads, PartialityModel pmodel,
int no_scale, int no_pr,
double *initial_residual, double *initial_free_residual,
- double *final_residual, double *final_free_residual)
+ double *initial_log_residual, double *initial_free_log_residual,
+ double *final_residual, double *final_free_residual,
+ double *final_log_residual, double *final_free_log_residual)
{
struct refine_args task_defaults;
struct queue_args qargs;
@@ -1054,8 +1074,12 @@ void refine_all(Crystal **crystals, int n_crystals,
qargs.crystals = crystals;
qargs.initial_residual = 0.0;
qargs.initial_free_residual = 0.0;
+ qargs.initial_log_residual = 0.0;
+ qargs.initial_free_log_residual = 0.0;
qargs.final_residual = 0.0;
qargs.final_free_residual = 0.0;
+ qargs.final_log_residual = 0.0;
+ qargs.final_free_log_residual = 0.0;
/* Don't have threads which are doing nothing */
if ( n_crystals < nthreads ) nthreads = n_crystals;
@@ -1065,6 +1089,10 @@ void refine_all(Crystal **crystals, int n_crystals,
*initial_residual = qargs.initial_residual;
*initial_free_residual = qargs.initial_free_residual;
+ *initial_log_residual = qargs.initial_log_residual;
+ *initial_free_log_residual = qargs.initial_free_log_residual;
*final_residual = qargs.final_residual;
*final_free_residual = qargs.final_free_residual;
+ *final_log_residual = qargs.final_log_residual;
+ *final_free_log_residual = qargs.final_free_log_residual;
}
diff --git a/src/post-refinement.h b/src/post-refinement.h
index fc72918f..f00a11ec 100644
--- a/src/post-refinement.h
+++ b/src/post-refinement.h
@@ -47,10 +47,18 @@ struct prdata
{
int refined;
int n_filtered;
+
+ /* Before refinement */
double initial_residual;
double initial_free_residual;
+ double initial_log_residual;
+ double initial_free_log_residual;
+
+ /* After refinement */
double final_residual;
double final_free_residual;
+ double final_log_residual;
+ double final_free_log_residual;
};
enum prflag
@@ -69,8 +77,14 @@ extern const char *str_prflag(enum prflag flag);
extern void refine_all(Crystal **crystals, int n_crystals,
RefList *full, int nthreads, PartialityModel pmodel,
int no_scale, int no_pr,
- double *initial_residual, double *initial_free_residual,
- double *final_residual, double *final_free_residual);
+ double *initial_residual,
+ double *initial_free_residual,
+ double *initial_log_residual,
+ double *initial_free_log_residual,
+ double *final_residual,
+ double *final_free_residual,
+ double *final_log_residual,
+ double *final_free_log_residual);
/* Exported so it can be poked by tests/pr_p_gradient_check */
extern double gradient(Crystal *cr, int k, Reflection *refl,