diff options
| -rw-r--r-- | src/partialator.c | 25 | ||||
| -rw-r--r-- | src/post-refinement.c | 4 |
2 files changed, 24 insertions, 5 deletions
diff --git a/src/partialator.c b/src/partialator.c index 910ed539..b1ac3f02 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -636,6 +636,8 @@ int main(int argc, char *argv[]) &n_gained, &n_lost, &mean_p_change); assert(n_gained == 0); /* That'd just be silly */ + STATUS("%i gained, %i lost, mean p change = %f\n", + n_gained, n_lost, mean_p_change); as = crystal_get_reflections(cryst); nobs += select_scalable_reflections(as, reference); @@ -661,6 +663,9 @@ int main(int argc, char *argv[]) /* Iterate */ for ( i=0; i<n_iter; i++ ) { + int n_noref = 0; + int n_solve = 0; + int n_lost = 0; int n_dud = 0; int j; RefList *comp; @@ -678,14 +683,28 @@ int main(int argc, char *argv[]) nobs = 0; for ( j=0; j<n_crystals; j++ ) { + int flag; Crystal *cr = crystals[j]; RefList *rf = crystal_get_reflections(cr); - if ( crystal_get_user_flag(cr) ) n_dud++; + flag = crystal_get_user_flag(cr); + if ( flag != 0 ) n_dud++; + if ( flag == 1 ) { + n_noref++; + } else if ( flag == 2 ) { + n_solve++; + } else if ( flag == 3 ) { + n_lost++; + } nobs += select_scalable_reflections(rf, reference); } - STATUS("%i crystals could not be refined this cycle.\n", n_dud); - + if ( n_dud ) { + STATUS("%i crystals could not be refined this cycle.\n", + n_dud); + STATUS("%i not enough reflections.\n", n_noref); + STATUS("%i solve failed.\n", n_solve); + STATUS("%i lost too many reflections.\n", n_lost); + } /* Re-estimate all the full intensities */ reflist_free(full); full = scale_intensities(crystals, n_crystals, diff --git a/src/post-refinement.c b/src/post-refinement.c index 8a2cd6b1..d5d8a4d1 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -567,7 +567,7 @@ static double pr_iterate(Crystal *cr, const RefList *full, } } else { - crystal_set_user_flag(cr, 1); + crystal_set_user_flag(cr, 2); } gsl_matrix_free(M); @@ -719,7 +719,7 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, if ( 3*n_lost > n_total ) { revert_crystal(cr, backup); - crystal_set_user_flag(cr, 1); + crystal_set_user_flag(cr, 3); } i++; |