diff options
| author | Thomas White <taw@physics.org> | 2019-06-25 09:56:39 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2019-07-17 09:22:23 +0200 |
| commit | fc1e3f86973a9203c89a1eb2d9676a74cabfa553 (patch) | |
| tree | fb6d9bc1b070115ffe24292cfdbc6571c9a62377 /src | |
| parent | c274adc00703bf725137dd846a1d0f32aaa8bb1f (diff) | |
Modify residual some more
Diffstat (limited to 'src')
| -rw-r--r-- | src/merge.c | 13 |
1 files changed, 9 insertions, 4 deletions
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; } |