diff options
Diffstat (limited to 'src/rejection.c')
| -rw-r--r-- | src/rejection.c | 16 |
1 files changed, 13 insertions, 3 deletions
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); |