diff options
| author | Thomas White <taw@physics.org> | 2015-09-08 15:30:48 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2015-09-24 13:28:30 +0200 |
| commit | 63741b85b77d5a822e95318f549fe4d2392e29b8 (patch) | |
| tree | 67b3f8f1069cad6f811b0b0805589ff66b49230e /src/post-refinement.c | |
| parent | 950d25fda7ac78fc4f97c5b3ce12f549b6cb9995 (diff) | |
Reject big B factors before trying PR
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 15 |
1 files changed, 12 insertions, 3 deletions
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; |