From fc1e3f86973a9203c89a1eb2d9676a74cabfa553 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 25 Jun 2019 09:56:39 +0200 Subject: Modify residual some more --- src/merge.c | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) (limited to 'src') diff --git a/src/merge.c b/src/merge.c index e56c3378..93fe5a21 100644 --- a/src/merge.c +++ b/src/merge.c @@ -383,7 +383,7 @@ double residual(Crystal *cr, const RefList *full, int free, signed int h, k, l; Reflection *match; double I_full; - double int1, int2; + double int1, pobs, pcalc; if ( free != get_flag(refl) ) continue; @@ -396,13 +396,18 @@ double residual(Crystal *cr, const RefList *full, int free, if ( get_redundancy(match) < 2 ) continue; int1 = correct_reflection_nopart(get_intensity(refl), refl, G, B, res); - int2 = get_partiality(refl) * I_full; + pobs = int1 / I_full; + if ( pobs > 1.0 ) pobs = 1.0; + if ( pobs < 0.0 ) pobs = 0.0; + + pcalc = get_partiality(refl); + w = 1.0 / correct_reflection_nopart(1.0, refl, G, B, res); if ( isnan(w) ) { w = 0.0; } - num += w*fabs(int1 - int2)/((int1+int2)/2.0); + num += w*fabs(pobs-pcalc); den += w; n_used++; @@ -410,7 +415,7 @@ double residual(Crystal *cr, const RefList *full, int free, } if ( pn_used != NULL ) *pn_used = n_used; - return num/(den*sqrt(2)); + return num/den; } -- cgit v1.2.3