diff options
Diffstat (limited to 'src/hrs-scaling.c')
| -rw-r--r-- | src/hrs-scaling.c | 38 |
1 files changed, 21 insertions, 17 deletions
diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c index c249ef46..47c4301e 100644 --- a/src/hrs-scaling.c +++ b/src/hrs-scaling.c @@ -48,10 +48,7 @@ /* Maximum number of iterations of scaling per macrocycle. */ -#define MAX_CYCLES (50) - -/* ESD of restraint driving scale factors to unity */ -#define SCALING_RESTRAINT (1.0) +#define MAX_CYCLES (10) struct scale_queue_args @@ -110,9 +107,8 @@ static void run_scale_job(void *vwargs, int cookie) refl = next_refl(refl, iter) ) { signed int h, k, l; - double Ih, Ihl, esd; + double Ih, Ihl, esd, corr; Reflection *r; - double corr; if ( !get_scalable(refl) ) continue; @@ -151,19 +147,18 @@ static void run_scale_job(void *vwargs, int cookie) Ihl = get_intensity(refl) / corr; esd = get_esd_intensity(refl) / corr; - num += Ih * (Ihl/G) / pow(esd/G, 2.0); - den += pow(Ih, 2.0)/pow(esd/G, 2.0); + num += Ih * Ihl; + den += Ihl * Ihl; } - //num += image->osf / pow(SCALING_RESTRAINT, 2.0); - //den += pow(image->osf, 2.0)/pow(SCALING_RESTRAINT, 2.0); - g = num / den; if ( !isnan(g) && !isinf(g) ) { - crystal_set_osf(cr, g*G); + crystal_set_osf(cr, g); + wargs->shift = fabs((g/G)-1.0); + } else { + wargs->shift = 0.0; } - wargs->shift = fabs(g-1.0); } @@ -298,8 +293,8 @@ static void run_merge_job(void *vwargs, int cookie) Ihl = get_intensity(refl) / corr; esd = get_esd_intensity(refl) / corr; - num += (Ihl/G) / pow(esd/G, 2.0); - den += 1.0 / pow(esd/G, 2.0); + num += Ihl * G; + den += 1.0; red++; set_temp1(f, num); @@ -518,6 +513,7 @@ RefList *scale_intensities(Crystal **crystals, int n, RefList *gref, i = 0; do { + int j; RefList *reference; /* Refine against reference or current "full" estimates */ @@ -529,8 +525,12 @@ RefList *scale_intensities(Crystal **crystals, int n, RefList *gref, max_corr = iterate_scale(crystals, n, reference, n_threads, pmodel); - //STATUS("Scaling iteration %2i: max correction = %5.2f\n", - // i+1, max_corr); + STATUS("Scaling iteration %2i: max correction = %5.2f\n", + i+1, max_corr); + for ( j=0; j<10; j++ ) { + printf(" %5.2f", crystal_get_osf(crystals[j])); + } + printf("\n"); /* No reference -> generate list for next iteration */ if ( gref == NULL ) { @@ -542,6 +542,10 @@ RefList *scale_intensities(Crystal **crystals, int n, RefList *gref, } while ( (max_corr > 0.01) && (i < MAX_CYCLES) ); + if ( i == MAX_CYCLES ) { + ERROR("Warning: Scaling did not converge.\n"); + } + if ( gref != NULL ) { full = lsq_intensities(crystals, n, n_threads, pmodel); } /* else we already did it */ |