From 1ebacfaefaf609f148beb858223db875b5b5e269 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Thu, 3 May 2018 17:08:32 +0200 Subject: Add more reflection checks before scaling --- src/scaling.c | 4 ++++ 1 file changed, 4 insertions(+) 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); -- cgit v1.2.3