diff options
| author | Thomas White <taw@physics.org> | 2015-03-12 13:33:23 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2015-03-12 16:37:25 +0100 |
| commit | 8b79062865999a02ca8c049030531829abb1060d (patch) | |
| tree | d4014d03fdca9f1086d05ffc183bbe485228df26 | |
| parent | d17da445040ac23aec7770c214ab0bdbf315f959 (diff) | |
Keep the centre of the B factor distribution at zero
| -rw-r--r-- | src/hrs-scaling.c | 10 |
1 files changed, 7 insertions, 3 deletions
diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c index 141139d5..4d03f6b0 100644 --- a/src/hrs-scaling.c +++ b/src/hrs-scaling.c @@ -501,8 +501,9 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, do { double total_sf = 0.0; + double total_B = 0.0; int n_sf = 0; - double norm_sf; + double norm_sf, norm_B; int j; for ( j=0; j<n; j++ ) { @@ -517,16 +518,19 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, /* Normalise the scale factors */ for ( j=0; j<n; j++ ) { - double osf = crystal_get_osf(crystals[j]); if ( crystal_get_user_flag(crystals[j]) == 0 ) { - total_sf += osf; + total_sf += crystal_get_osf(crystals[j]); + total_B += crystal_get_Bfac(crystals[j]); n_sf++; } } norm_sf = total_sf / n_sf; + norm_B = total_B / n_sf; for ( j=0; j<n; j++ ) { crystal_set_osf(crystals[j], crystal_get_osf(crystals[j])/norm_sf); + crystal_set_Bfac(crystals[j], + crystal_get_Bfac(crystals[j])-norm_B); } done = test_convergence(old_osfs, old_Bs, old_flags, |