From 24c9345dbab2bd51e91f00a229c6b5b8b712c86e Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 27 Feb 2018 16:03:33 +0100 Subject: Tweak reflection inclusion criteria --- src/partialator.c | 3 +++ src/post-refinement.c | 8 +++++--- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/src/partialator.c b/src/partialator.c index caa565a2..2ed1749d 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -623,6 +623,9 @@ static void write_to_pgraph(FILE *fh, RefList *list, RefList *full, Crystal *cr, if ( !get_flag(refl) ) continue; /* Not free-flagged */ + /* Strong reflections only */ + if ( get_intensity(refl) < 3.0*get_esd_intensity(refl) ) continue; + get_indices(refl, &h, &k, &l); res = resolution(cell, h, k, l); if ( 2.0*res > crystal_get_resolution_limit(cr) ) continue; diff --git a/src/post-refinement.c b/src/post-refinement.c index da3f6683..c57073c4 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -118,12 +118,14 @@ double residual(Crystal *cr, const RefList *full, int free, if ( get_redundancy(match) < 2 ) continue; p = get_partiality(refl); - L = get_lorentz(refl); + //if ( p < 0.2 ) continue; + I_partial = get_intensity(refl); esd = get_esd_intensity(refl); - s = resolution(crystal_get_cell(cr), h, k, l); + //if ( I_partial < 3.0*esd ) continue; - if ( I_partial < 3.0*esd ) continue; + L = get_lorentz(refl); + s = resolution(crystal_get_cell(cr), h, k, l); fx = exp(G)*p*exp(-B*s*s)*I_full/L; dc = I_partial - fx; -- cgit v1.2.3