diff options
| author | Thomas White <taw@physics.org> | 2018-02-27 16:03:33 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-02-27 17:12:41 +0100 |
| commit | 24c9345dbab2bd51e91f00a229c6b5b8b712c86e (patch) | |
| tree | 26ab1a6a46d228b61f130b80a1dbfff0e73ef57e | |
| parent | f61a2210c6afd5ff222e271c450fdc08cf2b4475 (diff) | |
Tweak reflection inclusion criteria
| -rw-r--r-- | src/partialator.c | 3 | ||||
| -rw-r--r-- | 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; |