diff options
Diffstat (limited to 'src/partialator.c')
| -rw-r--r-- | src/partialator.c | 22 |
1 files changed, 22 insertions, 0 deletions
diff --git a/src/partialator.c b/src/partialator.c index ef81ab43..46353c25 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -436,6 +436,27 @@ static void write_pgraph(RefList *full, Crystal **crystals, int n_crystals, } +static void normalise_scales(Crystal **crystals, int n_crystals) +{ + int i; + int n = 0; + double sum_B = 0.0; + double mean_B; + + for ( i=0; i<n_crystals; i++ ) { + if ( crystal_get_user_flag(crystals[i]) != 0 ) continue; + sum_B += crystal_get_Bfac(crystals[i]); + n++; + } + mean_B = sum_B / n; + STATUS("Mean B = %e A^2\n", mean_B*1e20); + for ( i=0; i<n_crystals; i++ ) { + double B = crystal_get_Bfac(crystals[i]); + crystal_set_Bfac(crystals[i], B-mean_B); + } +} + + int main(int argc, char *argv[]) { int c; @@ -820,6 +841,7 @@ int main(int argc, char *argv[]) show_duds(crystals, n_crystals); check_rejection(crystals, n_crystals, full); + normalise_scales(crystals, n_crystals); /* Re-estimate all the full intensities */ reflist_free(full); |