diff options
Diffstat (limited to 'src/rejection.c')
| -rw-r--r-- | src/rejection.c | 43 |
1 files changed, 21 insertions, 22 deletions
diff --git a/src/rejection.c b/src/rejection.c index 4e3ff6ba..d3aa9b1f 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -63,7 +63,7 @@ static double mean_intensity(RefList *list) /* Reject really obvious outliers */ -void early_rejection(Crystal **crystals, int n) +void early_rejection(struct crystal_refls *crystals, int n) { int i; double m = 0.0; @@ -73,18 +73,16 @@ void early_rejection(Crystal **crystals, int n) for ( i=0; i<n; i++ ) { double u; - RefList *list = crystal_get_reflections(crystals[i]); - u = mean_intensity(list); + u = mean_intensity(crystals[i].refls); m += u; fprintf(fh, "%i %f\n", i, u); } mean_m = m/n; for ( i=0; i<n; i++ ) { double u; - RefList *list = crystal_get_reflections(crystals[i]); - u = mean_intensity(list); + u = mean_intensity(crystals[i].refls); if ( u/mean_m < 0.2 ) { - crystal_set_user_flag(crystals[i], 5); + crystal_set_user_flag(crystals[i].cr, 5); n_flag++; } } @@ -219,7 +217,7 @@ static double calculate_cchalf(RefList *template, RefList *full, * If the crystal is marked as bad, we should not remove it * because it did not contribute in the first place. */ if ( exclude != NULL && !crystal_get_user_flag(exclude) ) { - exrefl = find_refl(crystal_get_reflections(exclude), h, k, l); + exrefl = find_refl(template, h, k, l); } else { exrefl = NULL; } @@ -275,7 +273,7 @@ static double calculate_cchalf(RefList *template, RefList *full, struct deltacchalf_queue_args { RefList *full; - Crystal **crystals; + struct crystal_refls *crystals; int n_crystals; int n_done; int n_started; @@ -289,6 +287,7 @@ struct deltacchalf_worker_args { RefList *full; Crystal *crystal; + RefList *refls; int crystal_number; int non; int nan; @@ -304,7 +303,8 @@ static void *create_deltacchalf_job(void *vqargs) wargs = malloc(sizeof(struct deltacchalf_worker_args)); wargs->full = qargs->full; - wargs->crystal = qargs->crystals[qargs->n_started]; + wargs->crystal = qargs->crystals[qargs->n_started].cr; + wargs->refls = qargs->crystals[qargs->n_started].refls; wargs->crystal_number = qargs->n_started; wargs->non = 0; wargs->nan = 0; @@ -320,9 +320,8 @@ static void run_deltacchalf_job(void *vwargs, int cookie) double cchalf, cchalfi; struct deltacchalf_worker_args *wargs = vwargs; int nref = 0; - RefList *template = crystal_get_reflections(wargs->crystal); - cchalf = calculate_cchalf(template, wargs->full, NULL, &nref); - cchalfi = calculate_cchalf(template, wargs->full, wargs->crystal, &nref); + cchalf = calculate_cchalf(wargs->refls, wargs->full, NULL, &nref); + cchalfi = calculate_cchalf(wargs->refls, wargs->full, wargs->crystal, &nref); //STATUS("Frame %i:", i); //STATUS(" With = %f ", cchalf*100.0); //STATUS("Without = %f", cchalfi*100.0); @@ -355,8 +354,8 @@ static void finalise_deltacchalf_job(void *vqargs, void *vwargs) } -static void check_deltacchalf(Crystal **crystals, int n, RefList *full, - int n_threads) +static void check_deltacchalf(struct crystal_refls *crystals, int n, + RefList *full, int n_threads) { double cchalf; int i; @@ -409,7 +408,7 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full, if ( isnan(vals[i]) || isinf(vals[i]) || ((vals[i]<0.0) && (vals[i] < mean-2.0*sd)) ) { - crystal_set_user_flag(crystals[i], PRFLAG_DELTACCHALF); + crystal_set_user_flag(crystals[i].cr, PRFLAG_DELTACCHALF); } } @@ -417,7 +416,7 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full, } -static void show_duds(Crystal **crystals, int n_crystals) +static void show_duds(struct crystal_refls *crystals, int n_crystals) { int j; int bads[32]; @@ -427,7 +426,7 @@ static void show_duds(Crystal **crystals, int n_crystals) for ( j=0; j<n_crystals; j++ ) { int flag; - flag = crystal_get_user_flag(crystals[j]); + flag = crystal_get_user_flag(crystals[j].cr); assert(flag < 32); bads[flag]++; if ( flag != PRFLAG_OK ) any_bad++; @@ -444,8 +443,8 @@ static void show_duds(Crystal **crystals, int n_crystals) } -void check_rejection(Crystal **crystals, int n, RefList *full, double max_B, - int no_deltacchalf, int n_threads) +void check_rejection(struct crystal_refls *crystals, int n, RefList *full, + double max_B, int no_deltacchalf, int n_threads) { int i; int n_acc = 0; @@ -456,10 +455,10 @@ void check_rejection(Crystal **crystals, int n, RefList *full, double max_B, } for ( i=0; i<n; i++ ) { - if ( fabs(crystal_get_Bfac(crystals[i])) > max_B ) { - crystal_set_user_flag(crystals[i], PRFLAG_BIGB); + if ( fabs(crystal_get_Bfac(crystals[i].cr)) > max_B ) { + crystal_set_user_flag(crystals[i].cr, PRFLAG_BIGB); } - if ( crystal_get_user_flag(crystals[i]) == 0 ) n_acc++; + if ( crystal_get_user_flag(crystals[i].cr) == 0 ) n_acc++; } show_duds(crystals, n); |