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-rw-r--r--src/partialator.c156
1 files changed, 7 insertions, 149 deletions
diff --git a/src/partialator.c b/src/partialator.c
index 3137a0c2..169e5f67 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -168,135 +168,6 @@ static void refine_all(Crystal **crystals, int n_crystals,
}
-/* Decide which reflections can be scaled */
-static int select_scalable_reflections(RefList *list, RefList *reference)
-{
- Reflection *refl;
- RefListIterator *iter;
- int n_acc = 0;
- int n_red = 0;
- int n_par = 0;
- int n_ref = 0;
-
- for ( refl = first_refl(list, &iter);
- refl != NULL;
- refl = next_refl(refl, iter) ) {
-
- int sc = 1;
-
- /* This means the reflection was not found on the last check */
- if ( get_redundancy(refl) == 0 ) {
- sc = 0;
- n_red++;
- }
-
- /* Don't try to scale up reflections which are hardly there */
- if ( get_partiality(refl) < 0.05 ) {
- sc = 0;
- n_par++;
- }
-
- /* If we are scaling against a reference set, we additionally
- * require that this reflection is in the reference list. */
- if ( reference != NULL ) {
- signed int h, k, l;
- get_indices(refl, &h, &k, &l);
- if ( find_refl(reference, h, k, l) == NULL ) {
- sc = 0;
- n_ref++;
- }
- }
-
- set_scalable(refl, sc);
-
- if ( sc ) n_acc++;
- }
-
- //STATUS("List %p: %i accepted, %i red zero, %i small part, %i no ref\n",
- // list, n_acc, n_red, n_par, n_ref);
-
- return n_acc;
-}
-
-
-static void select_reflections_for_refinement(Crystal **crystals, int n,
- RefList *full, int have_reference)
-{
- int i;
-
- for ( i=0; i<n; i++ ) {
-
- RefList *reflist;
- Reflection *refl;
- RefListIterator *iter;
- int n_acc = 0;
- int n_noscale = 0;
- int n_fewmatch = 0;
- int n_ref = 0;
- int n_weak = 0;
-
- reflist = crystal_get_reflections(crystals[i]);
- for ( refl = first_refl(reflist, &iter);
- refl != NULL;
- refl = next_refl(refl, iter) )
- {
- signed int h, k, l;
- int sc;
- double intensity, sigma;
- Reflection *f;
-
-
- n_ref++;
-
- intensity = get_intensity(refl);
- sigma = get_esd_intensity(refl);
- if ( intensity < 3.0*sigma ) {
- set_refinable(refl, 0);
- n_weak++;
- continue;
- }
-
- /* We require that the reflection itself is scalable
- * (i.e. sensible partiality and intensity) and that
- * the "full" estimate of this reflection is made from
- * at least two parts. */
- get_indices(refl, &h, &k, &l);
- sc = get_scalable(refl);
- if ( !sc ) {
- set_refinable(refl, 0);
- n_noscale++;
- continue;
- }
-
- f = find_refl(full, h, k, l);
- if ( f != NULL ) {
-
- int r = get_redundancy(f);
- if ( (r >= 2) || have_reference ) {
- set_refinable(refl, 1);
- n_acc++;
- } else {
- n_fewmatch++;
- }
-
- } else {
- ERROR("%3i %3i %3i is scalable, but is"
- " not in the reference list.\n",
- h, k, l);
- abort();
- }
-
- }
-
- //STATUS("Image %4i: %i guide reflections accepted "
- // "(%i not scalable, %i few matches, %i too weak, "
- // "%i total)\n",
- // i, n_acc, n_noscale, n_fewmatch, n_weak, n_ref);
-
- }
-}
-
-
static void display_progress(int n_images, int n_crystals)
{
if ( !isatty(STDERR_FILENO) ) return;
@@ -335,7 +206,6 @@ int main(int argc, char *argv[])
RefList *full;
int n_images = 0;
int n_crystals = 0;
- int nobs;
char *reference_file = NULL;
RefList *reference = NULL;
int have_reference = 0;
@@ -558,10 +428,6 @@ int main(int argc, char *argv[])
/* Image pointer will change due to later reallocs */
crystal_set_image(cr, NULL);
- /* Fill in initial estimates of stuff */
- crystal_set_osf(cr, 1.0);
- crystal_set_user_flag(cr, 0);
-
/* This is the raw list of reflections */
cr_refl = crystal_get_reflections(cr);
@@ -590,13 +456,11 @@ int main(int argc, char *argv[])
close_stream(st);
/* Fill in image pointers */
- nobs = 0;
for ( i=0; i<n_images; i++ ) {
int j;
for ( j=0; j<images[i].n_crystals; j++ ) {
Crystal *cryst;
- RefList *as;
int n_gained = 0;
int n_lost = 0;
double mean_p_change = 0.0;
@@ -608,12 +472,9 @@ int main(int argc, char *argv[])
update_partialities_2(cryst, pmodel, &n_gained, &n_lost,
&mean_p_change);
assert(n_gained == 0); /* That'd just be silly */
- as = crystal_get_reflections(cryst);
- nobs += select_scalable_reflections(as, reference);
}
}
- STATUS("%i scalable observations.\n", nobs);
/* Make initial estimates */
STATUS("Performing initial scaling.\n");
@@ -632,7 +493,7 @@ int main(int argc, char *argv[])
/* Iterate */
for ( i=0; i<n_iter; i++ ) {
-
+ int n_noscale = 0;
int n_noref = 0;
int n_solve = 0;
int n_lost = 0;
@@ -646,31 +507,28 @@ int main(int argc, char *argv[])
/* Refine the geometry of all patterns to get the best fit */
comp = (reference == NULL) ? full : reference;
- select_reflections_for_refinement(crystals, n_crystals,
- comp, have_reference);
refine_all(crystals, n_crystals, comp, nthreads, pmodel,
&srdata);
- nobs = 0;
for ( j=0; j<n_crystals; j++ ) {
int flag;
- Crystal *cr = crystals[j];
- RefList *rf = crystal_get_reflections(cr);
- flag = crystal_get_user_flag(cr);
+ flag = crystal_get_user_flag(crystals[j]);
if ( flag != 0 ) n_dud++;
if ( flag == 1 ) {
- n_noref++;
+ n_noscale++;
} else if ( flag == 2 ) {
- n_solve++;
+ n_noref++;
} else if ( flag == 3 ) {
+ n_solve++;
+ } else if ( flag == 4 ) {
n_lost++;
}
- nobs += select_scalable_reflections(rf, reference);
}
if ( n_dud ) {
STATUS("%i crystals could not be refined this cycle.\n",
n_dud);
+ STATUS("%i scaling failed.\n", n_noscale);
STATUS("%i not enough reflections.\n", n_noref);
STATUS("%i solve failed.\n", n_solve);
STATUS("%i lost too many reflections.\n", n_lost);
generated by cgit v1.2.3 (git 2.25.1) at 2024-06-01 06:50:35 +0000