diff options
| author | Thomas White <taw@physics.org> | 2018-11-30 17:04:13 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-11-30 17:04:13 +0100 |
| commit | a977dfd051fb0483cf27693fc8e950c99e7c88ed (patch) | |
| tree | 074684efd4bd5310852670e7d8abe1d4e6b515f5 /src/post-refinement.c | |
| parent | 6e9655241ff531b300d38d3e2f5a1e5c7d69f7b3 (diff) | |
Factorise correction of intensity for G, B, p and L
There were no fewer than 8 different places in the code where these
factors needed to be applied. They all need to agree on conventions
such as whether the intensities in the pattern should be multiplied or
divided by G to "correct" them. They were not.
This commit reduces the number of places to three: one function
(actually two functions, so that the value before partiality can also be
calculated consistently), plus log_residual and scale_one_crystal, where
slightly different logarithmic versions are used instead.
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 5 |
1 files changed, 2 insertions, 3 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 0a799b9e..b1af92db 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -559,7 +559,7 @@ void write_specgraph(Crystal *crystal, const RefList *full, refl != NULL; refl = next_refl(refl, iter) ) { - double corr, Ipart, Ifull, pobs, pcalc; + double Ipart, Ifull, pobs, pcalc; double res; signed int h, k, l; Reflection *match; @@ -573,8 +573,7 @@ void write_specgraph(Crystal *crystal, const RefList *full, /* Don't calculate pobs if reference reflection is weak */ if ( fabs(get_intensity(match)) / get_esd_intensity(match) < 3.0 ) continue; - corr = G * exp(B*res*res) * get_lorentz(refl); - Ipart = get_intensity(refl) * corr; + Ipart = correct_reflection_nopart(refl, G, B, res); Ifull = get_intensity(match); pobs = Ipart / Ifull; pcalc = get_partiality(refl); |