diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 55 |
1 files changed, 53 insertions, 2 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index cbb4e5b5..1293b249 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -567,10 +567,47 @@ static double guide_dev(Crystal *cr, const RefList *full) } +static Crystal *backup_crystal(Crystal *cr) +{ + Crystal *b; + + b = crystal_new(); + crystal_set_cell(b, cell_new_from_cell(crystal_get_cell(cr))); + + return b; +} + + +static void revert_crystal(Crystal *cr, Crystal *backup) +{ + double asx, asy, asz; + double bsx, bsy, bsz; + double csx, csy, csz; + + cell_get_reciprocal(crystal_get_cell(backup), + &asx, &asy, &asz, + &bsx, &bsy, &bsz, + &csx, &csy, &csz); + + cell_set_reciprocal(crystal_get_cell(cr), + asx, asy, asz, + bsx, bsy, bsz, + csx, csy, csz); +} + + +static void free_backup_crystal(Crystal *cr) +{ + cell_free(crystal_get_cell(cr)); + crystal_free(cr); +} + + void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel) { double max_shift, dev; int i; + Crystal *backup; const int verbose = 0; if ( verbose ) { @@ -580,6 +617,8 @@ void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel) dev); } + backup = backup_crystal(cr); + i = 0; crystal_set_user_flag(cr, 0); do { @@ -588,21 +627,33 @@ void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel) double bsx, bsy, bsz; double csx, csy, csz; double dev; + int n_total; + int n_gained = 0; + int n_lost = 0; + n_total = num_reflections(crystal_get_reflections(cr)); cell_get_reciprocal(crystal_get_cell(cr), &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); max_shift = pr_iterate(cr, full, pmodel); - update_partialities(cr, pmodel); + update_partialities_2(cr, pmodel, &n_gained, &n_lost); if ( verbose ) { dev = guide_dev(cr, full); STATUS("PR Iteration %2i: max shift = %10.2f" - " dev = %10.5e\n", i+1, max_shift, dev); + " dev = %10.5e, %i gained, %i lost, %i total\n", + i+1, max_shift, dev, n_gained, n_lost, n_total); + } + + if ( 10*n_lost > n_total ) { + revert_crystal(cr, backup); + crystal_set_user_flag(cr, 1); } i++; } while ( (max_shift > 50.0) && (i < MAX_CYCLES) ); + + free_backup_crystal(backup); } |