diff options
| author | Thomas White <taw@physics.org> | 2024-06-21 11:00:34 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2024-06-21 11:00:34 +0200 |
| commit | 17471dc1c38f77d9c5930d0cbe15e4bc8e12d16c (patch) | |
| tree | 2d5d29847da813ef29a5d56ab96885618877cc41 | |
| parent | ecd51ad7d010177e6e5cab5f19ad357bc0327d7a (diff) | |
Defer writing Mille data until crystal is accepted
Previously, the Mille data was written before the final checks of the
indexing solution (e.g. the peak alignment check). This added junk data
to the Mille files.
Fixes: https://gitlab.desy.de/thomas.white/crystfel/-/issues/99
| -rw-r--r-- | libcrystfel/src/index.c | 7 | ||||
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 15 |
2 files changed, 11 insertions, 11 deletions
diff --git a/libcrystfel/src/index.c b/libcrystfel/src/index.c index 12cd9190..5b0f742f 100644 --- a/libcrystfel/src/index.c +++ b/libcrystfel/src/index.c @@ -50,6 +50,7 @@ #include "cell-utils.h" #include "predict-refine.h" #include "profile.h" +#include "crystfel-mille.h" #include "indexers/dirax.h" #include "indexers/asdf.h" #include "indexers/mosflm.h" @@ -774,6 +775,12 @@ static int try_indexer(struct image *image, IndexingMethod indm, } profile_end("cell-compare-to-others"); + if ( (mille != NULL) && !crystal_get_user_flag(cr) ) { + profile_start("mille-write"); + crystfel_mille_write_record(mille); + profile_end("mille-write"); + } + } n_bad = remove_flagged_crystals(image); diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c index adbb418f..cc740db3 100644 --- a/libcrystfel/src/predict-refine.c +++ b/libcrystfel/src/predict-refine.c @@ -872,6 +872,7 @@ int refine_prediction(struct image *image, Crystal *cr, crystal_add_notes(cr, tmp); if ( mille != NULL ) { + crystfel_mille_delete_last_record(mille); profile_start("mille-calc"); write_mille(mille, n, crystal_get_cell(cr), rps, image, max_mille_level, Minvs); @@ -887,18 +888,10 @@ int refine_prediction(struct image *image, Crystal *cr, n = pair_peaks(image, cr, NULL, rps); free_rps_noreflist(rps, n); + if ( n < 3 ) { - if ( mille != NULL ) { - crystfel_mille_delete_last_record(mille); - } return 1; + } else { + return 0; } - - if ( mille != NULL ) { - profile_start("mille-write"); - crystfel_mille_write_record(mille); - profile_end("mille-write"); - } - - return 0; } |