diff options
Diffstat (limited to 'src/merge.c')
| -rw-r--r-- | src/merge.c | 11 |
1 files changed, 5 insertions, 6 deletions
diff --git a/src/merge.c b/src/merge.c index aab47ee6..14460953 100644 --- a/src/merge.c +++ b/src/merge.c @@ -187,7 +187,7 @@ static void run_merge_job(void *vwargs, int cookie) } /* Total (multiplicative) correction factor */ - corr = G * exp(B*res*res) * get_lorentz(refl) + corr = 1.0/G * exp(B*res*res) * get_lorentz(refl) / get_partiality(refl); if ( isnan(corr) ) { ERROR("NaN corr:\n"); @@ -319,7 +319,7 @@ double residual(Crystal *cr, const RefList *full, int free, p = get_partiality(refl); //if ( p < 0.2 ) continue; - corr = G * exp(B*res*res) * get_lorentz(refl); + corr = get_lorentz(refl) / (G * exp(-B*res*res)); int1 = get_intensity(refl) * corr; int2 = p*I_full; w = p; @@ -363,7 +363,7 @@ double log_residual(Crystal *cr, const RefList *full, int free, signed int h, k, l; Reflection *match; double esd, I_full, I_partial; - double fx, dc; + double fx; if ( free && !get_flag(refl) ) continue; @@ -383,10 +383,9 @@ double log_residual(Crystal *cr, const RefList *full, int free, if ( I_full <= 0 ) continue; /* Because log */ if ( p <= 0.0 ) continue; /* Because of log */ - fx = -log(G) + log(p) - log(L) - B*s*s + log(I_full); - dc = log(I_partial) - fx; + fx = log(G) - B*s*s + log(p) + log(I_full) - log(I_partial) - log(L); w = 1.0; - dev += w*dc*dc; + dev += w*fx*fx; if ( fh != NULL ) { fprintf(fh, "%4i %4i %4i %e %e\n", |