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authorThomas White <taw@physics.org>2019-06-12 10:13:53 +0200
committerThomas White <taw@physics.org>2019-06-19 10:57:13 +0200
commite5f68f15f477ff0747bc1a3672964400ab576040 (patch)
tree08e2f98ddcf548916531a6894e708d59f90c6475
parentad63bcc470eee4f740a82fcb5b427d68d93b87c6 (diff)
partialator: With --no-free, still show non-free residuals for crystals with too few free reflections
-rw-r--r--src/partialator.c16
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,