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authorThomas White <taw@physics.org>2018-01-23 15:51:29 +0100
committerThomas White <taw@physics.org>2018-02-27 17:12:42 +0100
commit9c39baa5285e816bf90a1094cbfa3f00b257e473 (patch)
tree009cd03f1cba671bc08672b18cfbd745e9847389
parent355b072fe7925d62e264e62d4f188a6371f4136c (diff)
Tidy up
-rw-r--r--src/partialator.c5
1 files changed, 3 insertions, 2 deletions
diff --git a/src/partialator.c b/src/partialator.c
index b6050c7f..d3b20890 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -679,20 +679,21 @@ static void write_specgraph(RefList *full, Crystal *crystal, int in)
refl = next_refl(refl, iter) )
{
double corr, Ipart, Ifull, pobs, pcalc;
- double res, esd;
+ double res;
signed int h, k, l;
Reflection *match;
get_indices(refl, &h, &k, &l);
res = resolution(cell, h, k, l);
+ /* FIXME Free-flagged reflections only */
+
match = find_refl(full, h, k, l);
if ( match == NULL ) continue;
corr = G * exp(B*res*res) * get_lorentz(refl);
Ipart = get_intensity(refl) * corr;
Ifull = get_intensity(match);
- esd = get_esd_intensity(match);
pobs = Ipart / Ifull;
pcalc = get_partiality(refl);