diff options
| -rw-r--r-- | src/partialator.c | 16 |
1 files changed, 9 insertions, 7 deletions
diff --git a/src/partialator.c b/src/partialator.c index 8287cb95..a973113b 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -705,6 +705,7 @@ static void write_pgraph(RefList *full, Crystal **crystals, int n_crystals, static void all_residuals(Crystal **crystals, int n_crystals, RefList *full, + int no_free, double *presidual, double *pfree_residual, double *plog_residual, double *pfree_log_residual, int *pn_used) @@ -758,8 +759,9 @@ static void all_residuals(Crystal **crystals, int n_crystals, RefList *full, n_nan_log_free++; } - if ( isnan(r) || isnan(free_r) - || isnan(log_r) || isnan(free_log_r) ) continue; + if ( isnan(r) || isnan(log_r) ) continue; + + if ( !no_free && (isnan(free_r) || isnan(free_log_r)) ) continue; *presidual += r; *pfree_residual += free_r; @@ -808,12 +810,12 @@ static void all_residuals(Crystal **crystals, int n_crystals, RefList *full, static void show_all_residuals(Crystal **crystals, int n_crystals, - RefList *full) + RefList *full, int no_free) { double dev, free_dev, log_dev, free_log_dev; int n; - all_residuals(crystals, n_crystals, full, + all_residuals(crystals, n_crystals, full, no_free, &dev, &free_dev, &log_dev, &free_log_dev, &n); STATUS("Residuals:" " linear linear free log log free\n"); @@ -1464,7 +1466,7 @@ int main(int argc, char *argv[]) /* Check rejection and write figures of merit */ check_rejection(crystals, n_crystals, full, max_B, no_deltacchalf, nthreads); - show_all_residuals(crystals, n_crystals, full); + show_all_residuals(crystals, n_crystals, full, no_free); if ( do_write_logs ) { write_pgraph(full, crystals, n_crystals, 0, ""); @@ -1497,7 +1499,7 @@ int main(int argc, char *argv[]) check_rejection(crystals, n_crystals, full, max_B, no_deltacchalf, nthreads); - show_all_residuals(crystals, n_crystals, full); + show_all_residuals(crystals, n_crystals, full, no_free); if ( do_write_logs ) { write_pgraph(full, crystals, n_crystals, i+1, ""); @@ -1548,7 +1550,7 @@ int main(int argc, char *argv[]) } /* Write final figures of merit (no rejection any more) */ - show_all_residuals(crystals, n_crystals, full); + show_all_residuals(crystals, n_crystals, full, no_free); if ( do_write_logs ) { write_pgraph(full, crystals, n_crystals, -1, ""); write_logs_parallel(crystals, n_crystals, full, -1, nthreads, |