diff options
| -rw-r--r-- | src/partialator.c | 55 | ||||
| -rw-r--r-- | src/rejection.c | 16 |
2 files changed, 59 insertions, 12 deletions
diff --git a/src/partialator.c b/src/partialator.c index 86431e4c..10befba8 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -716,6 +716,10 @@ static void all_residuals(Crystal **crystals, int n_crystals, RefList *full, int n_nan_linear_free = 0; int n_nan_log = 0; int n_nan_log_free = 0; + int n_non_linear = 0; + int n_non_linear_free = 0; + int n_non_log = 0; + int n_non_log_free = 0; *presidual = 0.0; *pfree_residual = 0.0; @@ -725,19 +729,35 @@ static void all_residuals(Crystal **crystals, int n_crystals, RefList *full, for ( i=0; i<n_crystals; i++ ) { double r, free_r, log_r, free_log_r; + int n; if ( crystal_get_user_flag(crystals[i]) ) continue; /* Scaling should have been done right before calling this */ - r = residual(crystals[i], full, 0, NULL, NULL); - free_r = residual(crystals[i], full, 1, NULL, NULL); - log_r = log_residual(crystals[i], full, 0, NULL, NULL); - free_log_r = log_residual(crystals[i], full, 1, NULL, NULL); - - if ( isnan(r) ) n_nan_linear++; - if ( isnan(free_r) ) n_nan_linear_free++; - if ( isnan(log_r) ) n_nan_log++; - if ( isnan(free_log_r) ) n_nan_log_free++; + r = residual(crystals[i], full, 0, &n, NULL); + if ( n == 0 ) { + n_non_linear++; + } else if ( isnan(r) ) { + n_nan_linear++; + } + free_r = residual(crystals[i], full, 1, &n, NULL); + if ( n == 0 ) { + n_non_linear_free++; + } else if ( isnan(free_r) ) { + n_nan_linear_free++; + } + log_r = log_residual(crystals[i], full, 0, &n, NULL); + if ( n == 0 ) { + n_non_log++; + } else if ( isnan(log_r) ) { + n_nan_log++; + } + free_log_r = log_residual(crystals[i], full, 1, &n, NULL); + if ( n == 0 ) { + n_non_log_free++; + } else if ( isnan(free_log_r) ) { + n_nan_log_free++; + } if ( isnan(r) || isnan(free_r) || isnan(log_r) || isnan(free_log_r) ) continue; @@ -750,6 +770,23 @@ static void all_residuals(Crystal **crystals, int n_crystals, RefList *full, n_used++; } + if ( n_non_linear ) { + ERROR("WARNING: %i crystals had no reflections in linear " + "residual calculation\n", n_non_linear); + } + if ( n_non_linear_free ) { + ERROR("WARNING: %i crystals had no reflections in linear free " + "residual calculation\n", n_non_linear_free); + } + if ( n_non_log ) { + ERROR("WARNING: %i crystals had no reflections in log " + "residual calculation\n", n_non_log); + } + if ( n_non_log_free ) { + ERROR("WARNING: %i crystals had no reflections in log free " + "residual calculation\n", n_non_log_free); + } + if ( n_nan_linear ) { ERROR("WARNING: %i crystals had NaN linear residuals\n", n_nan_linear); diff --git a/src/rejection.c b/src/rejection.c index b3a3cb67..6ec59151 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -289,6 +289,7 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full) double mean, sd; int nref = 0; int nnan = 0; + int nnon = 0; if ( calculate_refl_mean_var(full) ) { STATUS("No reflection contributions for deltaCChalf " @@ -315,13 +316,22 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full) //STATUS("Without = %f", cchalfi*100.0); //STATUS(" Delta = %f ", (cchalf - cchalfi)*100.0); //STATUS("(nref = %i)\n", nref); - vals[i] = cchalf - cchalfi; - if ( isnan(vals[i]) || isinf(vals[i]) ) { + if ( nref == 0 ) { vals[i] = 0.0; - nnan++; + nnon++; + } else { + vals[i] = cchalf - cchalfi; + if ( isnan(vals[i]) || isinf(vals[i]) ) { + vals[i] = 0.0; + nnan++; + } } progress_bar(i, n-1, "Calculating deltaCChalf"); } + if ( nnon > 0 ) { + STATUS("WARNING: %i patterns had no reflections in deltaCChalf " + "calculation (I set deltaCChalf=zero for them)\n", nnon); + } if ( nnan > 0 ) { STATUS("WARNING: %i NaN or inf deltaCChalf values were " "replaced with zero\n", nnan); |