diff options
Diffstat (limited to 'src/rejection.c')
| -rw-r--r-- | src/rejection.c | 27 |
1 files changed, 15 insertions, 12 deletions
diff --git a/src/rejection.c b/src/rejection.c index b3a3cb67..5d1041fa 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -143,11 +143,7 @@ static int calculate_refl_mean_var(RefList *full) G = crystal_get_osf(c->contrib_crystals[j]); B = crystal_get_Bfac(c->contrib_crystals[j]); - Ii = get_intensity(c->contribs[j]); - - /* Total (multiplicative) correction factor */ - Ii *= 1.0/G * exp(B*res*res) * get_lorentz(c->contribs[j]) - / get_partiality(c->contribs[j]); + Ii = correct_reflection(c->contribs[j], G, B, res); Ex += Ii - K; Ex2 += (Ii - K) * (Ii - K); @@ -232,16 +228,13 @@ static double calculate_cchalf(RefList *template, RefList *full, while ( exrefl != NULL ) { double G, B; - double Ii = get_intensity(exrefl); G = crystal_get_osf(exclude); B = crystal_get_Bfac(exclude); if ( get_partiality(exrefl) > MIN_PART_MERGE ) { - /* Total (multiplicative) correction factor */ - Ii *= 1.0/G * exp(B*res*res) * get_lorentz(exrefl) - / get_partiality(exrefl); + double Ii = correct_reflection(exrefl, G, B, res); /* Remove contribution of this reflection */ Ex -= Ii - K; @@ -289,6 +282,7 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full) double mean, sd; int nref = 0; int nnan = 0; + int nnon = 0; if ( calculate_refl_mean_var(full) ) { STATUS("No reflection contributions for deltaCChalf " @@ -315,13 +309,22 @@ 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; - if ( isnan(vals[i]) || isinf(vals[i]) ) { + if ( nref == 0 ) { vals[i] = 0.0; - nnan++; + nnon++; + } else { + vals[i] = cchalf - cchalfi; + if ( isnan(vals[i]) || isinf(vals[i]) ) { + vals[i] = 0.0; + nnan++; + } } progress_bar(i, n-1, "Calculating deltaCChalf"); } + if ( nnon > 0 ) { + STATUS("WARNING: %i patterns had no reflections in deltaCChalf " + "calculation (I set deltaCChalf=zero for them)\n", nnon); + } if ( nnan > 0 ) { STATUS("WARNING: %i NaN or inf deltaCChalf values were " "replaced with zero\n", nnan); |