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authorThomas White <taw@physics.org>2013-07-30 11:46:38 +0200
committerThomas White <taw@physics.org>2013-07-31 17:09:35 +0200
commit872fe94e12f7d8dca3abfa60559919fadbe60181 (patch)
treef2987544a20f0e8256ae934ef666127a80e1bbad /src/post-refinement.c
parenta8b646119996c297fbdb7e044c776d7bf4fef21a (diff)
Revert refinement step if too many reflections are lost
Diffstat (limited to 'src/post-refinement.c')
-rw-r--r--src/post-refinement.c55
1 files changed, 53 insertions, 2 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c
index cbb4e5b5..1293b249 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -567,10 +567,47 @@ static double guide_dev(Crystal *cr, const RefList *full)
}
+static Crystal *backup_crystal(Crystal *cr)
+{
+ Crystal *b;
+
+ b = crystal_new();
+ crystal_set_cell(b, cell_new_from_cell(crystal_get_cell(cr)));
+
+ return b;
+}
+
+
+static void revert_crystal(Crystal *cr, Crystal *backup)
+{
+ double asx, asy, asz;
+ double bsx, bsy, bsz;
+ double csx, csy, csz;
+
+ cell_get_reciprocal(crystal_get_cell(backup),
+ &asx, &asy, &asz,
+ &bsx, &bsy, &bsz,
+ &csx, &csy, &csz);
+
+ cell_set_reciprocal(crystal_get_cell(cr),
+ asx, asy, asz,
+ bsx, bsy, bsz,
+ csx, csy, csz);
+}
+
+
+static void free_backup_crystal(Crystal *cr)
+{
+ cell_free(crystal_get_cell(cr));
+ crystal_free(cr);
+}
+
+
void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel)
{
double max_shift, dev;
int i;
+ Crystal *backup;
const int verbose = 0;
if ( verbose ) {
@@ -580,6 +617,8 @@ void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel)
dev);
}
+ backup = backup_crystal(cr);
+
i = 0;
crystal_set_user_flag(cr, 0);
do {
@@ -588,21 +627,33 @@ void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel)
double bsx, bsy, bsz;
double csx, csy, csz;
double dev;
+ int n_total;
+ int n_gained = 0;
+ int n_lost = 0;
+ n_total = num_reflections(crystal_get_reflections(cr));
cell_get_reciprocal(crystal_get_cell(cr), &asx, &asy, &asz,
&bsx, &bsy, &bsz, &csx, &csy, &csz);
max_shift = pr_iterate(cr, full, pmodel);
- update_partialities(cr, pmodel);
+ update_partialities_2(cr, pmodel, &n_gained, &n_lost);
if ( verbose ) {
dev = guide_dev(cr, full);
STATUS("PR Iteration %2i: max shift = %10.2f"
- " dev = %10.5e\n", i+1, max_shift, dev);
+ " dev = %10.5e, %i gained, %i lost, %i total\n",
+ i+1, max_shift, dev, n_gained, n_lost, n_total);
+ }
+
+ if ( 10*n_lost > n_total ) {
+ revert_crystal(cr, backup);
+ crystal_set_user_flag(cr, 1);
}
i++;
} while ( (max_shift > 50.0) && (i < MAX_CYCLES) );
+
+ free_backup_crystal(backup);
}