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authorThomas White <taw@physics.org>2018-05-03 17:08:32 +0200
committerThomas White <taw@physics.org>2018-05-07 10:08:02 +0200
commit1ebacfaefaf609f148beb858223db875b5b5e269 (patch)
treef711c4f6b320e6ce6702ab433af090e931b60409
parent2fcc4e3721b3ff5006f2d40176577ee2ce57de17 (diff)
Add more reflection checks before scaling
-rw-r--r--src/scaling.c4
1 files changed, 4 insertions, 0 deletions
diff --git a/src/scaling.c b/src/scaling.c
index 5fbf541a..238e97ec 100644
--- a/src/scaling.c
+++ b/src/scaling.c
@@ -217,6 +217,7 @@ int scale_one_crystal(Crystal *cr, const RefList *listR, int flags)
int n_infR = 0;
int n_part = 0;
int n_nom = 0;
+ int n_red = 0;
RefList *listS = crystal_get_reflections(cr);
UnitCell *cell = crystal_get_cell(cr);
double G, B;
@@ -268,6 +269,8 @@ int scale_one_crystal(Crystal *cr, const RefList *listR, int flags)
if ( pS < 0.3 ) { n_part++; continue; }
if ( IhS <= 0.0 ) { n_ihS++; continue; }
if ( IhS <= 3.0*esdS ) { n_esdS++; continue; }
+ if ( IhR <= 0.0 ) { n_ihR++; continue; }
+ if ( get_redundancy(reflR) < 2 ) { n_red++; continue; }
if ( n == max_n ) {
max_n *= 2;
@@ -293,6 +296,7 @@ int scale_one_crystal(Crystal *cr, const RefList *listR, int flags)
if ( n_esdR ) ERROR("%i reference reflection esd\n", n_esdR);
if ( n_esdS ) ERROR("%i subject reflection esd\n", n_esdS);
if ( n_ihR ) ERROR("%i reference reflection intensity\n", n_ihR);
+ if ( n_red ) ERROR("%i reference reflection redundancy\n", n_red);
if ( n_ihS ) ERROR("%i subject reflection intensity\n", n_ihS);
if ( n_nanR ) ERROR("%i reference reflection nan\n", n_nanR);
if ( n_nanS ) ERROR("%i subject reflection nan\n", n_nanS);