diff options
| author | Thomas White <taw@physics.org> | 2018-08-21 17:56:32 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-08-30 17:18:54 +0200 |
| commit | 8aa8564ecb48341aa44aa2b044797e95496dfaa9 (patch) | |
| tree | 5fa1455a52b58be54c9f2b7acffc5a5c3113d56a /src | |
| parent | 0fcf1d67fdb3e4238e1c5d2e17ff23c466850224 (diff) | |
Calculate DeltaCChalf using only the reflections in the crystal under consideration
Diffstat (limited to 'src')
| -rw-r--r-- | src/rejection.c | 25 |
1 files changed, 17 insertions, 8 deletions
diff --git a/src/rejection.c b/src/rejection.c index 53902c2d..46e7a2f2 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -94,9 +94,10 @@ void early_rejection(Crystal **crystals, int n) } -static double calculate_cchalf(RefList *full, Crystal *exclude) +static double calculate_cchalf(RefList *template, RefList *full, + Crystal *exclude) { - Reflection *refl; + Reflection *trefl; RefListIterator *iter; double all_sum_mean = 0.0; double all_sumsq_mean = 0.0; @@ -105,15 +106,21 @@ static double calculate_cchalf(RefList *full, Crystal *exclude) int n = 0; /* Iterate over all reflections */ - for ( refl = first_refl(full, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) + for ( trefl = first_refl(template, &iter); + trefl != NULL; + trefl = next_refl(trefl, iter) ) { struct reflection_contributions *c; int j; double refl_sum = 0.0; double refl_sumsq = 0.0; double refl_mean, refl_var; + signed int h, k, l; + Reflection *refl; + + get_indices(trefl, &h, &k, &l); + refl = find_refl(full, h, k, l); + if ( refl == NULL ) continue; c = get_contributions(refl); assert(c != NULL); @@ -156,12 +163,14 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full) double cchalf; int i; - cchalf = calculate_cchalf(full, NULL); STATUS("Overall CChalf = %f\n", cchalf); for ( i=0; i<n; i++ ) { - double cchalfi; - cchalfi = calculate_cchalf(full, crystals[i]); + double cchalf, cchalfi; + cchalf = calculate_cchalf(crystal_get_reflections(crystals[i]), + full, NULL); + cchalfi = calculate_cchalf(crystal_get_reflections(crystals[i]), + full, crystals[i]); STATUS("DeltaCChalf_%i = %e\n", i, cchalfi - cchalf); } } |