diff options
| author | Thomas White <taw@bitwiz.org.uk> | 2013-02-06 20:07:56 +0100 |
|---|---|---|
| committer | Thomas White <taw@bitwiz.org.uk> | 2013-02-06 20:07:56 +0100 |
| commit | a1ee07e0887bd23491218301ad440a4ad2efb24f (patch) | |
| tree | 855fcfa420bb3a7809773f8df41152d82f91dcf7 /src | |
| parent | 53382f60c7f8955c016725885c04f510f7fe96ee (diff) | |
Stuff
Diffstat (limited to 'src')
| -rw-r--r-- | src/partial_sim.c | 5 | ||||
| -rw-r--r-- | src/post-refinement.c | 6 | ||||
| -rw-r--r-- | src/post-refinement.h | 2 |
3 files changed, 5 insertions, 8 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c index 4e96fbbc..502e7028 100644 --- a/src/partial_sim.c +++ b/src/partial_sim.c @@ -252,7 +252,6 @@ static void run_job(void *vwargs, int cookie) struct queue_args *qargs = wargs->qargs; int i; Crystal *cr; - UnitCell *cell; RefList *reflections; cr = crystal_new(); @@ -268,9 +267,7 @@ static void run_job(void *vwargs, int cookie) /* Set up a random orientation */ orientation = random_quaternion(); - cell = cell_rotate(qargs->cell, orientation); - crystal_set_cell(cr, cell); - cell_free(cell); + crystal_set_cell(cr, cell_rotate(qargs->cell, orientation)); snprintf(wargs->image.filename, 255, "dummy.h5"); reflections = find_intersections(&wargs->image, cr); diff --git a/src/post-refinement.c b/src/post-refinement.c index 31558ec7..1439b148 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -88,7 +88,7 @@ static double partiality_rgradient(double r, double profile_radius) /* Return the gradient of parameter 'k' given the current status of 'image'. */ -double gradient(Crystal *cr, int k, Reflection *refl, double r) +double gradient(Crystal *cr, int k, Reflection *refl) { double ds, azix, aziy; double ttlow, tthigh, tt; @@ -104,6 +104,7 @@ double gradient(Crystal *cr, int k, Reflection *refl, double r) double klow, khigh; double gr; struct image *image = crystal_get_image(cr); + double r = crystal_get_profile_radius(cr); get_symmetric_indices(refl, &hs, &ks, &ls); @@ -419,8 +420,7 @@ static double pr_iterate(Crystal *cr, const RefList *full) /* Calculate all gradients for this reflection */ for ( k=0; k<NUM_PARAMS; k++ ) { double gr; - gr = gradient(cr, k, refl, - crystal_get_profile_radius(cr)); + gr = gradient(cr, k, refl); gradients[k] = gr; } diff --git a/src/post-refinement.h b/src/post-refinement.h index 52e70b2b..fe171882 100644 --- a/src/post-refinement.h +++ b/src/post-refinement.h @@ -62,7 +62,7 @@ enum { extern void pr_refine(Crystal *cr, const RefList *full); /* Exported so it can be poked by tests/pr_gradient_check */ -extern double gradient(Crystal *cr, int k, Reflection *refl, double r); +extern double gradient(Crystal *cr, int k, Reflection *refl); #endif /* POST_REFINEMENT_H */ |