diff options
Diffstat (limited to 'src/scaling.c')
| -rw-r--r-- | src/scaling.c | 25 |
1 files changed, 14 insertions, 11 deletions
diff --git a/src/scaling.c b/src/scaling.c index f007b757..52954f9a 100644 --- a/src/scaling.c +++ b/src/scaling.c @@ -53,6 +53,7 @@ struct scale_args { RefList *full; Crystal *crystal; + RefList *refls; int flags; }; @@ -61,7 +62,7 @@ struct scale_queue_args { int n_started; int n_done; - Crystal **crystals; + struct crystal_refls *crystals; int n_crystals; struct scale_args task_defaults; }; @@ -70,7 +71,7 @@ struct scale_queue_args static void scale_crystal(void *task, int id) { struct scale_args *pargs = task; - scale_one_crystal(pargs->crystal, pargs->full, pargs->flags); + scale_one_crystal(pargs->refls, pargs->crystal, pargs->full, pargs->flags); } @@ -82,7 +83,8 @@ static void *get_crystal(void *vqargs) task = malloc(sizeof(struct scale_args)); memcpy(task, &qargs->task_defaults, sizeof(struct scale_args)); - task->crystal = qargs->crystals[qargs->n_started]; + task->crystal = qargs->crystals[qargs->n_started].cr; + task->refls = qargs->crystals[qargs->n_started].refls; qargs->n_started++; @@ -99,8 +101,8 @@ static void done_crystal(void *vqargs, void *task) } -static double total_log_r(Crystal **crystals, int n_crystals, RefList *full, - int *ninc) +static double total_log_r(struct crystal_refls *crystals, int n_crystals, + RefList *full, int *ninc) { int i; double total = 0.0; @@ -108,8 +110,9 @@ static double total_log_r(Crystal **crystals, int n_crystals, RefList *full, for ( i=0; i<n_crystals; i++ ) { double r; - if ( crystal_get_user_flag(crystals[i]) ) continue; - r = log_residual(crystals[i], full, 0, NULL, NULL); + if ( crystal_get_user_flag(crystals[i].cr) ) continue; + r = log_residual(crystals[i].refls, crystals[i].cr, + full, 0, NULL, NULL); if ( isnan(r) ) continue; total += r; n++; @@ -121,7 +124,7 @@ static double total_log_r(Crystal **crystals, int n_crystals, RefList *full, /* Perform iterative scaling, all the way to convergence */ -void scale_all(Crystal **crystals, int n_crystals, int nthreads, int scaleflags) +void scale_all(struct crystal_refls *crystals, int n_crystals, int nthreads, int scaleflags) { struct scale_args task_defaults; struct scale_queue_args qargs; @@ -163,7 +166,7 @@ void scale_all(Crystal **crystals, int n_crystals, int nthreads, int scaleflags) int i; double meanB = 0.0; for ( i=0; i<n_crystals; i++ ) { - meanB += crystal_get_Bfac(crystals[i]); + meanB += crystal_get_Bfac(crystals[i].cr); } meanB /= n_crystals; STATUS("Mean B = %e\n", meanB); @@ -181,7 +184,8 @@ void scale_all(Crystal **crystals, int n_crystals, int nthreads, int scaleflags) /* Calculates G and B, by which cr's reflections should be multiplied to fit reference */ -int scale_one_crystal(Crystal *cr, const RefList *listR, int flags) +int scale_one_crystal(const RefList *listS, Crystal *cr, + const RefList *listR, int flags) { const Reflection *reflS; RefListIterator *iter; @@ -202,7 +206,6 @@ int scale_one_crystal(Crystal *cr, const RefList *listR, int flags) int n_part = 0; int n_nom = 0; int n_red = 0; - RefList *listS = crystal_get_reflections(cr); UnitCell *cell = crystal_get_cell(cr); double G, B; |