diff options
Diffstat (limited to 'src/rejection.c')
| -rw-r--r-- | src/rejection.c | 21 |
1 files changed, 21 insertions, 0 deletions
diff --git a/src/rejection.c b/src/rejection.c index 371216a9..7b78803e 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -209,10 +209,18 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full) double cchalf; int i; int nref; + double *vals; + double mean, sd; cchalf = calculate_cchalf(full, full, NULL, &nref); STATUS("Overall CChalf = %f (%i reflections)\n", cchalf*100.0, nref); + vals = malloc(n*sizeof(double)); + if ( vals == NULL ) { + ERROR("Not enough memory for deltaCChalf check\n"); + return; + } + for ( i=0; i<n; i++ ) { double cchalf, cchalfi; RefList *template = crystal_get_reflections(crystals[i]); @@ -223,7 +231,20 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full) STATUS("Without = %f", cchalfi*100.0); STATUS(" Delta = %f ", (cchalf - cchalfi)*100.0); STATUS("(nref = %i)\n", nref); + vals[i] = cchalf - cchalfi; + } + + mean = gsl_stats_mean(vals, 1, n); + sd = gsl_stats_sd_m(vals, 1, n, mean); + STATUS("deltaCChalf = %f ± %f %%\n", mean*100.0, sd*100.0); + + for ( i=0; i<n; i++ ) { + if ( vals[i] < mean-2.0*sd ) { + crystal_set_user_flag(crystals[i], PRFLAG_DELTACCHALF); + } } + + free(vals); } |