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authorThomas White <taw@physics.org>2015-07-17 15:19:38 +0200
committerThomas White <taw@physics.org>2015-07-17 15:27:05 +0200
commit93a708ef17d6bc314a343e837ce41ac4739cfc51 (patch)
tree823c7e2edc2a9983cd50a4e08172e8d99b14c87b /src/post-refinement.c
parent6080da714069610e2c5ef53d374f97b1cd29f1bb (diff)
partialator: Add --no-pr
Diffstat (limited to 'src/post-refinement.c')
-rw-r--r--src/post-refinement.c17
1 files changed, 10 insertions, 7 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 9484da43..d62d9323 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -326,8 +326,8 @@ static void apply_shift(Crystal *cr, int k, double shift)
/* Perform one cycle of post refinement on 'image' against 'full' */
static double pr_iterate(Crystal *cr, const RefList *full,
- PartialityModel pmodel, int no_scale, int *n_filtered,
- int verbose)
+ PartialityModel pmodel, int no_scale, int no_pr,
+ int *n_filtered, int verbose)
{
gsl_matrix *M;
gsl_vector *v;
@@ -346,7 +346,7 @@ static double pr_iterate(Crystal *cr, const RefList *full,
/* If partiality model is anything other than "unity", refine all the
* geometrical parameters */
- if ( pmodel != PMODEL_UNITY ) {
+ if ( (pmodel != PMODEL_UNITY) && !no_pr ) {
rv[num_params++] = GPARAM_ASX;
rv[num_params++] = GPARAM_ASY;
rv[num_params++] = GPARAM_ASZ;
@@ -547,7 +547,7 @@ static double residual(Crystal *cr, const RefList *full, int verbose, int free)
static struct prdata pr_refine(Crystal *cr, const RefList *full,
- PartialityModel pmodel, int no_scale)
+ PartialityModel pmodel, int no_scale, int no_pr)
{
int i;
int verbose = 0;
@@ -584,7 +584,8 @@ static struct prdata pr_refine(Crystal *cr, const RefList *full,
cell_get_reciprocal(crystal_get_cell(cr), &asx, &asy, &asz,
&bsx, &bsy, &bsz, &csx, &csy, &csz);
- pr_iterate(cr, full, pmodel, no_scale, &prdata.n_filtered, 0);
+ pr_iterate(cr, full, pmodel, no_scale, no_pr,
+ &prdata.n_filtered, verbose);
update_partialities(cr, pmodel);
@@ -622,6 +623,7 @@ struct refine_args
Crystal *crystal;
PartialityModel pmodel;
int no_scale;
+ int no_pr;
struct prdata prdata;
};
@@ -646,7 +648,7 @@ static void refine_image(void *task, int id)
Crystal *cr = pargs->crystal;
pargs->prdata = pr_refine(cr, pargs->full, pargs->pmodel,
- pargs->no_scale);
+ pargs->no_scale, pargs->no_pr);
}
@@ -684,7 +686,7 @@ static void done_image(void *vqargs, void *task)
void refine_all(Crystal **crystals, int n_crystals,
RefList *full, int nthreads, PartialityModel pmodel,
- int no_scale,
+ int no_scale, int no_pr,
double *initial_residual, double *initial_free_residual,
double *final_residual, double *final_free_residual)
{
@@ -697,6 +699,7 @@ void refine_all(Crystal **crystals, int n_crystals,
task_defaults.prdata.refined = 0;
task_defaults.prdata.n_filtered = 0;
task_defaults.no_scale = no_scale;
+ task_defaults.no_pr = no_pr;
qargs.task_defaults = task_defaults;
qargs.n_started = 0;