aboutsummaryrefslogtreecommitdiff
path: root/src/post-refinement.c
diff options
context:
space:
mode:
Diffstat (limited to 'src/post-refinement.c')
-rw-r--r--src/post-refinement.c55
1 files changed, 31 insertions, 24 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c
index f260da7f..293fe332 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -95,10 +95,6 @@ double residual(Crystal *cr, const RefList *full, int free,
double B = crystal_get_Bfac(cr);
UnitCell *cell = crystal_get_cell(cr);
- if ( linear_scale(full, crystal_get_reflections(cr), &G, complain) ) {
- return GSL_NAN;
- }
-
for ( refl = first_refl(crystal_get_reflections(cr), &iter);
refl != NULL;
refl = next_refl(refl, iter) )
@@ -232,6 +228,7 @@ struct rf_priv {
int verbose;
int serial;
gsl_vector *initial;
+ int scaleflags;
/* For freeing later */
gsl_vector *vals;
@@ -349,6 +346,11 @@ static double residual_f(const gsl_vector *v, void *pp)
update_predictions(cr);
calculate_partialities(cr, PMODEL_XSPHERE);
+ if ( scale_one_crystal(cr, pv->full, pv->scaleflags) ) {
+ crystal_free(cr);
+ if ( pv->verbose ) STATUS("Bad scaling\n");
+ return GSL_NAN;
+ }
res = residual(cr, pv->full, 0, NULL, NULL);
cell_free(crystal_get_cell(cr));
@@ -463,8 +465,8 @@ static void reindex_cell(UnitCell *cell, SymOpList *amb, int idx)
}
-void try_reindex(Crystal *crin, const RefList *full,
- SymOpList *sym, SymOpList *amb)
+static void try_reindex(Crystal *crin, const RefList *full,
+ SymOpList *sym, SymOpList *amb, int scaleflags)
{
RefList *list;
Crystal *cr;
@@ -474,6 +476,7 @@ void try_reindex(Crystal *crin, const RefList *full,
if ( sym == NULL || amb == NULL ) return;
+ if ( scale_one_crystal(crin, full, scaleflags) ) return;
residual_original = residual(crin, full, 0, NULL, NULL);
cr = crystal_copy(crin);
@@ -494,6 +497,7 @@ void try_reindex(Crystal *crin, const RefList *full,
update_predictions(cr);
calculate_partialities(cr, PMODEL_XSPHERE);
+ if ( scale_one_crystal(cr, full, scaleflags) ) return;
residual_flipped = residual(cr, full, 0, NULL, NULL);
if ( residual_flipped < residual_original ) {
@@ -637,6 +641,7 @@ void write_specgraph(Crystal *crystal, const RefList *full,
static gsl_multimin_fminimizer *setup_minimiser(Crystal *cr, const RefList *full,
int verbose, int serial,
+ int scaleflags,
struct rf_priv *priv)
{
gsl_multimin_fminimizer *min;
@@ -654,6 +659,7 @@ static gsl_multimin_fminimizer *setup_minimiser(Crystal *cr, const RefList *full
priv->full = full;
priv->verbose = verbose;
priv->serial = serial;
+ priv->scaleflags = scaleflags;
priv->f.f = residual_f;
priv->f.n = n_params;
@@ -678,7 +684,7 @@ static gsl_multimin_fminimizer *setup_minimiser(Crystal *cr, const RefList *full
static void write_grid(Crystal *cr, const RefList *full,
- signed int cycle, int serial,
+ signed int cycle, int serial, int scaleflags,
const enum gparam par1, const enum gparam par2,
const char *name)
{
@@ -690,7 +696,7 @@ static void write_grid(Crystal *cr, const RefList *full,
int idx1, idx2;
int i;
- min = setup_minimiser(cr, full, 0, serial, &priv);
+ min = setup_minimiser(cr, full, 0, serial, scaleflags, &priv);
idx1 = 99;
idx2 = 99;
@@ -747,13 +753,13 @@ static void write_grid(Crystal *cr, const RefList *full,
void write_gridscan(Crystal *cr, const RefList *full,
- signed int cycle, int serial)
+ signed int cycle, int serial, int scaleflags)
{
- write_grid(cr, full, cycle, serial,
+ write_grid(cr, full, cycle, serial, scaleflags,
GPARAM_ANG1, GPARAM_ANG2, "ang1-ang2");
- write_grid(cr, full, cycle, serial,
+ write_grid(cr, full, cycle, serial, scaleflags,
GPARAM_ANG1, GPARAM_WAVELENGTH, "ang1-wave");
- write_grid(cr, full, cycle, serial,
+ write_grid(cr, full, cycle, serial, scaleflags,
GPARAM_R, GPARAM_WAVELENGTH, "R-wave");
}
@@ -761,19 +767,21 @@ void write_gridscan(Crystal *cr, const RefList *full,
static void do_pr_refine(Crystal *cr, const RefList *full,
PartialityModel pmodel, int verbose, int serial,
int cycle, int write_logs,
- SymOpList *sym, SymOpList *amb)
+ SymOpList *sym, SymOpList *amb, int scaleflags)
{
gsl_multimin_fminimizer *min;
struct rf_priv priv;
int n_iter = 0;
int status;
- int r;
- double G;
double residual_start, residual_free_start;
FILE *fh = NULL;
- try_reindex(cr, full, sym, amb);
+ try_reindex(cr, full, sym, amb, scaleflags);
+ if ( scale_one_crystal(cr, full, scaleflags) ) {
+ ERROR("Bad scaling at start of refinement.\n");
+ return;
+ }
residual_start = residual(cr, full, 0, NULL, NULL);
residual_free_start = residual(cr, full, 1, NULL, NULL);
@@ -782,7 +790,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full,
residual_start, residual_free_start);
}
- min = setup_minimiser(cr, full, verbose, serial, &priv);
+ min = setup_minimiser(cr, full, verbose, serial, scaleflags, &priv);
if ( verbose ) {
double res = residual_f(min->x, &priv);
@@ -902,10 +910,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full,
apply_parameters(min->x, priv.initial, priv.rv, cr);
update_predictions(cr);
calculate_partialities(cr, PMODEL_XSPHERE);
- r = linear_scale(full, crystal_get_reflections(cr), &G, 0);
- if ( r == 0 ) {
- crystal_set_osf(cr, G);
- }
+ scale_one_crystal(cr, full, scaleflags);
if ( verbose ) {
@@ -922,7 +927,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full,
}
if ( write_logs ) {
- write_gridscan(cr, full, cycle, serial);
+ write_gridscan(cr, full, cycle, serial, scaleflags);
write_specgraph(cr, full, cycle, serial);
write_test_logs(cr, full, cycle, serial);
}
@@ -950,6 +955,7 @@ struct refine_args
int no_logs;
SymOpList *sym;
SymOpList *amb;
+ int scaleflags;
};
@@ -974,7 +980,7 @@ static void refine_image(void *task, int id)
do_pr_refine(cr, pargs->full, pargs->pmodel, pargs->verbose,
pargs->serial, pargs->cycle, write_logs,
- pargs->sym, pargs->amb);
+ pargs->sym, pargs->amb, pargs->scaleflags);
if ( crystal_get_user_flag(cr) == 0 ) {
pargs->prdata.refined = 1;
@@ -1013,7 +1019,7 @@ static void done_image(void *vqargs, void *task)
void refine_all(Crystal **crystals, int n_crystals,
RefList *full, int nthreads, PartialityModel pmodel,
int verbose, int cycle, int no_logs,
- SymOpList *sym, SymOpList *amb)
+ SymOpList *sym, SymOpList *amb, int scaleflags)
{
struct refine_args task_defaults;
struct queue_args qargs;
@@ -1027,6 +1033,7 @@ void refine_all(Crystal **crystals, int n_crystals,
task_defaults.no_logs = no_logs;
task_defaults.sym = sym;
task_defaults.amb = amb;
+ task_defaults.scaleflags = scaleflags;
qargs.task_defaults = task_defaults;
qargs.n_started = 0;
generated by cgit v1.2.3 (git 2.25.1) at 2024-06-24 13:08:15 +0000