diff options
| -rw-r--r-- | src/partialator.c | 60 | ||||
| -rw-r--r-- | src/post-refinement.c | 28 | ||||
| -rw-r--r-- | src/post-refinement.h | 1 | ||||
| -rw-r--r-- | src/rejection.c | 30 |
4 files changed, 60 insertions, 59 deletions
diff --git a/src/partialator.c b/src/partialator.c index 8a594116..24f8a6d1 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -100,34 +100,6 @@ static void display_progress(int n_images, int n_crystals) } -static const char *str_flags(flag) -{ - switch ( flag ) { - - case PRFLAG_OK : - return "OK"; - - case PRFLAG_FEWREFL : - return "not enough reflections"; - - case PRFLAG_SOLVEFAIL : - return "PR solve failed"; - - case PRFLAG_EARLY : - return "early rejection"; - - case PRFLAG_CC : - return "low CC"; - - case PRFLAG_BIGB : - return "B too big"; - - default : - return "Unknown flag"; - } -} - - static RefList *apply_max_adu(RefList *list, double max_adu) { RefList *nlist; @@ -192,33 +164,6 @@ static int set_initial_params(Crystal *cr, FILE *fh) } -static void show_duds(Crystal **crystals, int n_crystals) -{ - int j; - 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]); - assert(flag < 32); - bads[flag]++; - if ( flag != PRFLAG_OK ) any_bad++; - } - - 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)); - } - } - } -} - - /* Flag a random 5% of reflections */ static void select_free_reflections(RefList *list, gsl_rng *rng) { @@ -696,8 +641,6 @@ int main(int argc, char *argv[]) check_rejection(crystals, n_crystals, full); - show_duds(crystals, n_crystals); - write_pgraph(full, crystals, n_crystals, 0); /* Iterate */ @@ -718,7 +661,6 @@ int main(int argc, char *argv[]) STATUS("Overall free residual: initial = %e, final = %e\n", init_free_dev, final_free_dev); - show_duds(crystals, n_crystals); check_rejection(crystals, n_crystals, full); normalise_scales(crystals, n_crystals); @@ -773,7 +715,7 @@ 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(crystal_get_user_flag(crystals[i]))); + str_prflag(crystal_get_user_flag(crystals[i]))); } fclose(fh); } diff --git a/src/post-refinement.c b/src/post-refinement.c index 83bb0d0e..d21108fd 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -54,6 +54,34 @@ /* Maximum number of iterations of NLSq to do for each image per macrocycle. */ #define MAX_CYCLES (10) +const char *str_prflag(enum prflag flag) +{ + switch ( flag ) { + + case PRFLAG_OK : + return "OK"; + + case PRFLAG_FEWREFL : + return "not enough reflections"; + + case PRFLAG_SOLVEFAIL : + return "PR solve failed"; + + case PRFLAG_EARLY : + return "early rejection"; + + case PRFLAG_CC : + return "low CC"; + + case PRFLAG_BIGB : + return "B too big"; + + default : + return "Unknown flag"; + } +} + + /* Returns dp(gauss)/dr at "r" */ static double gaussian_fraction_gradient(double r, double R) { diff --git a/src/post-refinement.h b/src/post-refinement.h index 536dea2d..fc72918f 100644 --- a/src/post-refinement.h +++ b/src/post-refinement.h @@ -64,6 +64,7 @@ enum prflag }; +extern const char *str_prflag(enum prflag flag); extern void refine_all(Crystal **crystals, int n_crystals, RefList *full, int nthreads, PartialityModel pmodel, diff --git a/src/rejection.c b/src/rejection.c index e49aaf19..cea43701 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -165,6 +165,34 @@ static void check_ccs(Crystal **crystals, int n_crystals, RefList *full) } + +static void show_duds(Crystal **crystals, int n_crystals) +{ + int j; + 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]); + assert(flag < 32); + bads[flag]++; + if ( flag != PRFLAG_OK ) any_bad++; + } + + 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_prflag(j)); + } + } + } +} + + void check_rejection(Crystal **crystals, int n, RefList *full) { int i; @@ -184,6 +212,8 @@ void check_rejection(Crystal **crystals, int n, RefList *full) } + show_duds(crystals, n); + if ( n_acc < 2 ) { ERROR("Not enough crystals left to proceed (%i). Sorry.\n", n_acc); |