diff options
| -rw-r--r-- | src/partialator.c | 85 | ||||
| -rw-r--r-- | src/post-refinement.c | 4 | ||||
| -rw-r--r-- | src/post-refinement.h | 10 | ||||
| -rw-r--r-- | src/rejection.c | 5 |
4 files changed, 43 insertions, 61 deletions
diff --git a/src/partialator.c b/src/partialator.c index 2ad20094..70c82960 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -99,27 +99,27 @@ static void display_progress(int n_images, int n_crystals) } -static const char *str_flags(Crystal *cr) +static const char *str_flags(flag) { - switch ( crystal_get_user_flag(cr) ) { + switch ( flag ) { - case 0 : + case PRFLAG_OK : return "OK"; - case 1 : - return "bad scaling"; - - case 2 : + case PRFLAG_FEWREFL : return "not enough reflections"; - case 3 : + case PRFLAG_SOLVEFAIL : return "PR solve failed"; - case 4 : - return "PR lost too many reflections"; + case PRFLAG_EARLY : + return "early rejection"; + + case PRFLAG_CC : + return "low CC"; - case 5 : - return "Early rejection"; + case PRFLAG_BIGB : + return "B too big"; default : return "Unknown flag"; @@ -194,55 +194,26 @@ static int set_initial_params(Crystal *cr, FILE *fh) static void show_duds(Crystal **crystals, int n_crystals) { int j; - int n_dud = 0; - int n_noscale = 0; - int n_noref = 0; - int n_solve = 0; - int n_early = 0; - int n_cc = 0; + int bads[32]; + int any_bad = 0; + + for ( j=0; j<32; j++ ) bads[j] = 0; for ( j=0; j<n_crystals; j++ ) { int flag; flag = crystal_get_user_flag(crystals[j]); - if ( flag != 0 ) n_dud++; - switch ( flag ) { - - case 0: - break; - - case 1: - n_noscale++; - break; - - case 2: - n_noref++; - break; - - case 3: - n_solve++; - break; - - case 5: - n_early++; - break; - - case 6: - n_cc++; - break; - - default: - STATUS("Unknown flag %i\n", flag); - break; - } + assert(flag < 32); + bads[flag]++; + if ( flag != PRFLAG_OK ) any_bad++; } - if ( n_dud ) { - STATUS("%i bad crystals:\n", n_dud); - STATUS(" %i scaling failed.\n", n_noscale); - STATUS(" %i not enough reflections.\n", n_noref); - STATUS(" %i solve failed.\n", n_solve); - STATUS(" %i early rejection.\n", n_early); - STATUS(" %i bad CC.\n", n_cc); + if ( any_bad ) { + STATUS("%i bad crystals:\n", any_bad); + for ( j=0; j<32; j++ ) { + if ( bads[j] ) { + STATUS(" %i %s\n", bads[j], str_flags(j)); + } + } } } @@ -658,7 +629,7 @@ int main(int argc, char *argv[]) as = asymmetric_indices(cr_refl, sym); crystal_set_reflections(cr, as); - crystal_set_user_flag(cr, 0); + crystal_set_user_flag(cr, PRFLAG_OK); reflist_free(cr_refl); if ( set_initial_params(cr, sparams_fh) ) { @@ -792,7 +763,7 @@ int main(int argc, char *argv[]) crystal_get_osf(crystals[i]), crystal_get_Bfac(crystals[i])*1e20, crystal_get_image(crystals[i])->div, - str_flags(crystals[i])); + str_flags(crystal_get_user_flag(crystals[i]))); } fclose(fh); } diff --git a/src/post-refinement.c b/src/post-refinement.c index d62d9323..9054ed89 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -458,7 +458,7 @@ static double pr_iterate(Crystal *cr, const RefList *full, } if ( nref < num_params ) { - crystal_set_user_flag(cr, 2); + crystal_set_user_flag(cr, PRFLAG_FEWREFL); gsl_matrix_free(M); gsl_vector_free(v); return 0.0; @@ -476,7 +476,7 @@ static double pr_iterate(Crystal *cr, const RefList *full, } } else { - crystal_set_user_flag(cr, 3); + crystal_set_user_flag(cr, PRFLAG_SOLVEFAIL); } gsl_matrix_free(M); diff --git a/src/post-refinement.h b/src/post-refinement.h index b59ae24f..536dea2d 100644 --- a/src/post-refinement.h +++ b/src/post-refinement.h @@ -53,6 +53,16 @@ struct prdata double final_free_residual; }; +enum prflag +{ + PRFLAG_OK = 0, + PRFLAG_FEWREFL = 16, + PRFLAG_SOLVEFAIL = 17, + PRFLAG_EARLY = 18, + PRFLAG_CC = 19, + PRFLAG_BIGB = 20, +}; + extern void refine_all(Crystal **crystals, int n_crystals, diff --git a/src/rejection.c b/src/rejection.c index a565fec3..e49aaf19 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -39,6 +39,7 @@ #include "reflist.h" #include "rejection.h" #include "cell-utils.h" +#include "post-refinement.h" static double mean_intensity(RefList *list) @@ -147,7 +148,7 @@ static void check_cc(Crystal *cr, RefList *full) cc = gsl_stats_correlation(vec1, 1, vec2, 1, i); //printf("%f\n", cc); - if ( cc < 0.5 ) crystal_set_user_flag(cr, 6); + if ( cc < 0.5 ) crystal_set_user_flag(cr, PRFLAG_CC); free(vec1); free(vec2); @@ -176,7 +177,7 @@ void check_rejection(Crystal **crystals, int n, RefList *full) /* Reject if B factor modulus is very large */ if ( fabs(crystal_get_Bfac(crystals[i])) > 1e-18 ) { - crystal_set_user_flag(crystals[i], 1); + crystal_set_user_flag(crystals[i], PRFLAG_BIGB); } if ( crystal_get_user_flag(crystals[i]) == 0 ) n_acc++; |