diff options
| -rw-r--r-- | src/partialator.c | 6 | ||||
| -rw-r--r-- | src/post-refinement.c | 15 | ||||
| -rw-r--r-- | src/post-refinement.h | 2 | ||||
| -rw-r--r-- | src/rejection.c | 9 | ||||
| -rw-r--r-- | src/rejection.h | 3 |
5 files changed, 18 insertions, 17 deletions
diff --git a/src/partialator.c b/src/partialator.c index 5032296f..de08df34 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -983,7 +983,7 @@ int main(int argc, char *argv[]) full = merge_intensities(crystals, n_crystals, nthreads, pmodel, min_measurements, push_res); - check_rejection(crystals, n_crystals, full, max_B); + check_rejection(crystals, n_crystals, full); write_pgraph(full, crystals, n_crystals, 0); @@ -999,7 +999,7 @@ int main(int argc, char *argv[]) /* Refine all crystals to get the best fit */ refine_all(crystals, n_crystals, full, nthreads, pmodel, - no_scale, no_pr, + no_scale, no_pr, max_B, &init_dev, &init_free_dev, &init_log_dev, &init_free_log_dev, &final_dev, &final_free_dev, @@ -1014,7 +1014,7 @@ int main(int argc, char *argv[]) STATUS("Overall log free residual: initial = %e, final = %e\n", init_free_log_dev, final_free_log_dev); - check_rejection(crystals, n_crystals, full, max_B); + check_rejection(crystals, n_crystals, full); normalise_scales(crystals, n_crystals); /* Re-estimate all the full intensities */ diff --git a/src/post-refinement.c b/src/post-refinement.c index fba301e6..9d1aa7a2 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -919,7 +919,8 @@ static void do_pr_refine(Crystal *cr, const RefList *full, static struct prdata pr_refine(Crystal *cr, const RefList *full, - PartialityModel pmodel, int no_scale, int no_pr) + PartialityModel pmodel, int no_scale, int no_pr, + double max_B) { int verbose = 0; struct prdata prdata; @@ -936,6 +937,12 @@ static struct prdata pr_refine(Crystal *cr, const RefList *full, do_scale_refine(cr, full, pmodel, verbose); } + /* Reject if B factor modulus is very large */ + if ( fabs(crystal_get_Bfac(cr)) > max_B ) { + crystal_set_user_flag(cr, PRFLAG_BIGB); + return prdata; + } + if ( verbose ) { write_residual_graph(cr, full); } @@ -968,6 +975,7 @@ struct refine_args PartialityModel pmodel; int no_scale; int no_pr; + double max_B; struct prdata prdata; }; @@ -996,7 +1004,7 @@ 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_pr); + pargs->no_scale, pargs->no_pr, pargs->max_B); } @@ -1050,7 +1058,7 @@ 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_pr, + int no_scale, int no_pr, double max_B, double *initial_residual, double *initial_free_residual, double *initial_log_residual, double *initial_free_log_residual, double *final_residual, double *final_free_residual, @@ -1066,6 +1074,7 @@ void refine_all(Crystal **crystals, int n_crystals, task_defaults.prdata.n_filtered = 0; task_defaults.no_scale = no_scale; task_defaults.no_pr = no_pr; + task_defaults.max_B = max_B; task_defaults.prdata.initial_residual = 0.0; task_defaults.prdata.initial_free_residual = 0.0; task_defaults.prdata.initial_log_residual = 0.0; diff --git a/src/post-refinement.h b/src/post-refinement.h index f00a11ec..9c0f9984 100644 --- a/src/post-refinement.h +++ b/src/post-refinement.h @@ -76,7 +76,7 @@ extern const char *str_prflag(enum prflag flag); extern void refine_all(Crystal **crystals, int n_crystals, RefList *full, int nthreads, PartialityModel pmodel, - int no_scale, int no_pr, + int no_scale, int no_pr, double max_B, double *initial_residual, double *initial_free_residual, double *initial_log_residual, diff --git a/src/rejection.c b/src/rejection.c index ef185034..fbee6f72 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -193,7 +193,7 @@ static void show_duds(Crystal **crystals, int n_crystals) } -void check_rejection(Crystal **crystals, int n, RefList *full, double max_B) +void check_rejection(Crystal **crystals, int n, RefList *full) { int i; int n_acc = 0; @@ -202,14 +202,7 @@ void check_rejection(Crystal **crystals, int n, RefList *full, double max_B) //if ( full != NULL ) check_ccs(crystals, n, full); for ( i=0; i<n; i++ ) { - - /* Reject if B factor modulus is very large */ - if ( fabs(crystal_get_Bfac(crystals[i])) > max_B ) { - crystal_set_user_flag(crystals[i], PRFLAG_BIGB); - } - if ( crystal_get_user_flag(crystals[i]) == 0 ) n_acc++; - } show_duds(crystals, n); diff --git a/src/rejection.h b/src/rejection.h index 8979313b..ec529941 100644 --- a/src/rejection.h +++ b/src/rejection.h @@ -38,7 +38,6 @@ #include "crystal.h" extern void early_rejection(Crystal **crystals, int n); -extern void check_rejection(Crystal **crystals, int n, RefList *full, - double max_B); +extern void check_rejection(Crystal **crystals, int n, RefList *full); #endif /* REJECTION_H */ |