diff options
Diffstat (limited to 'src/merge.c')
| -rw-r--r-- | src/merge.c | 34 |
1 files changed, 19 insertions, 15 deletions
diff --git a/src/merge.c b/src/merge.c index 0a5c5f14..4a2dae66 100644 --- a/src/merge.c +++ b/src/merge.c @@ -55,7 +55,7 @@ struct merge_queue_args { RefList *full; pthread_rwlock_t full_lock; - Crystal **crystals; + struct crystal_refls *crystals; int n_started; double push_res; int use_weak; @@ -68,6 +68,7 @@ struct merge_worker_args { struct merge_queue_args *qargs; Crystal *crystal; + RefList *refls; int crystal_number; int n_reflections; }; @@ -81,7 +82,9 @@ static void *create_merge_job(void *vqargs) wargs = malloc(sizeof(struct merge_worker_args)); wargs->qargs = qargs; wargs->crystal_number = qargs->n_started; - wargs->crystal = qargs->crystals[qargs->n_started++]; + wargs->crystal = qargs->crystals[qargs->n_started].cr; + wargs->refls = qargs->crystals[qargs->n_started].refls; + qargs->n_started++; return wargs; } @@ -180,7 +183,7 @@ static void run_merge_job(void *vwargs, int cookie) G = crystal_get_osf(cr); B = crystal_get_Bfac(cr); - for ( refl = first_refl(crystal_get_reflections(cr), &iter); + for ( refl = first_refl(wargs->refls, &iter); refl != NULL; refl = next_refl(refl, iter) ) { @@ -262,8 +265,8 @@ static void finalise_merge_job(void *vqargs, void *vwargs) } -RefList *merge_intensities(Crystal **crystals, int n, int n_threads, - int min_meas, +RefList *merge_intensities(struct crystal_refls *crystals, int n, + int n_threads, int min_meas, double push_res, int use_weak, int ln_merge) { RefList *full; @@ -364,7 +367,7 @@ double correct_reflection(double val, Reflection *refl, double osf, double Bfac, } -double residual(Crystal *cr, const RefList *full, int free, +double residual(RefList *list, Crystal *cr, const RefList *full, int free, int *pn_used, const char *filename) { Reflection *refl; @@ -376,7 +379,7 @@ double residual(Crystal *cr, const RefList *full, int free, double B = crystal_get_Bfac(cr); UnitCell *cell = crystal_get_cell(cr); - for ( refl = first_refl(crystal_get_reflections(cr), &iter); + for ( refl = first_refl(list, &iter); refl != NULL; refl = next_refl(refl, iter) ) { @@ -420,7 +423,8 @@ double residual(Crystal *cr, const RefList *full, int free, } -double log_residual(Crystal *cr, const RefList *full, int free, +double log_residual(RefList *list, Crystal *cr, + const RefList *full, int free, int *pn_used, const char *filename) { double dev = 0.0; @@ -439,7 +443,7 @@ double log_residual(Crystal *cr, const RefList *full, int free, } } - for ( refl = first_refl(crystal_get_reflections(cr), &iter); + for ( refl = first_refl(list, &iter); refl != NULL; refl = next_refl(refl, iter) ) { @@ -487,7 +491,7 @@ double log_residual(Crystal *cr, const RefList *full, int free, /* Has to match run_merge_job to be useful */ -void write_unmerged(const char *fn, Crystal **crystals, int n_crystals) +void write_unmerged(const char *fn, struct crystal_refls *crystals, int n_crystals) { FILE *fh; int i; @@ -506,17 +510,17 @@ void write_unmerged(const char *fn, Crystal **crystals, int n_crystals) UnitCell *cell; fprintf(fh, "Crystal %i\n", i); - if ( crystal_get_user_flag(crystals[i]) ) { + if ( crystal_get_user_flag(crystals[i].cr) ) { fprintf(fh, "Flagged: yes\n"); } else { fprintf(fh, "Flagged: no\n"); } - G = crystal_get_osf(crystals[i]); - B = crystal_get_Bfac(crystals[i]); - cell = crystal_get_cell(crystals[i]); + G = crystal_get_osf(crystals[i].cr); + B = crystal_get_Bfac(crystals[i].cr); + cell = crystal_get_cell(crystals[i].cr); - for ( refl = first_refl(crystal_get_reflections(crystals[i]), &iter); + for ( refl = first_refl(crystals[i].refls, &iter); refl != NULL; refl = next_refl(refl, iter) ) { |