diff options
| -rw-r--r-- | src/partialator.c | 3 | ||||
| -rw-r--r-- | src/rejection.c | 31 | ||||
| -rw-r--r-- | src/rejection.h | 1 |
3 files changed, 34 insertions, 1 deletions
diff --git a/src/partialator.c b/src/partialator.c index 0f0c2631..ce3e965d 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -584,6 +584,7 @@ int main(int argc, char *argv[]) if ( noscale ) STATUS("Scale factors fixed at 1.\n"); full = scale_intensities(crystals, n_crystals, nthreads, noscale, pmodel, min_measurements); + check_rejection(crystals, n_crystals); srdata.crystals = crystals; srdata.n = n_crystals; @@ -609,11 +610,13 @@ int main(int argc, char *argv[]) &srdata); show_duds(crystals, n_crystals); + check_rejection(crystals, n_crystals); /* Re-estimate all the full intensities */ reflist_free(full); full = scale_intensities(crystals, n_crystals, nthreads, noscale, pmodel, min_measurements); + check_rejection(crystals, n_crystals); srdata.full = full; diff --git a/src/rejection.c b/src/rejection.c index d413666f..0b59e813 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -36,6 +36,7 @@ #include "crystal.h" #include "reflist.h" +#include "rejection.h" static double mean_intensity(RefList *list) @@ -62,6 +63,7 @@ void early_rejection(Crystal **crystals, int n) { int i; double m = 0.0; + double mean_m; FILE *fh = fopen("reject.dat", "w"); int n_flag = 0; @@ -71,7 +73,13 @@ void early_rejection(Crystal **crystals, int n) u = mean_intensity(list); m += u; fprintf(fh, "%i %f\n", i, u); - if ( u < 100.0 ) { + } + mean_m = m/n; + for ( i=0; i<n; i++ ) { + double u; + RefList *list = crystal_get_reflections(crystals[i]); + u = mean_intensity(list); + if ( u/mean_m < 0.2 ) { crystal_set_user_flag(crystals[i], 5); n_flag++; } @@ -80,4 +88,25 @@ void early_rejection(Crystal **crystals, int n) STATUS("Mean intensity/peak = %f ADU\n", m/n); STATUS("%i crystals flagged\n", n_flag); + check_rejection(crystals, n); +} + + +void check_rejection(Crystal **crystals, int n) +{ + int i; + int n_acc = 0; + + for ( i=0; i<n; i++ ) { + if ( crystal_get_user_flag(crystals[i]) == 0 ) { + n_acc++; + if ( n_acc >= 2 ) break; + } + } + + if ( n_acc < 2 ) { + ERROR("Not enough crystals left to proceed (%i). Sorry.\n", + n_acc); + exit(1); + } } diff --git a/src/rejection.h b/src/rejection.h index 891d6216..fb73bd41 100644 --- a/src/rejection.h +++ b/src/rejection.h @@ -38,5 +38,6 @@ #include "crystal.h" extern void early_rejection(Crystal **crystals, int n); +extern void check_rejection(Crystal **crystals, int n); #endif /* REJECTION_H */ |