diff options
| author | Thomas White <taw@physics.org> | 2015-09-29 16:45:14 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2015-09-29 16:45:14 +0200 |
| commit | cd377d9555c13d6046e78a894e989b20f1cb4880 (patch) | |
| tree | c6b92133f4b4c110992ef70f57bea80728a2423c /src/post-refinement.c | |
| parent | 895db9c0e0d2c118f99432a851d9a56715420354 (diff) | |
Make prototypes of residual() and log_residual() agree
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 18 |
1 files changed, 11 insertions, 7 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 818911df..3e6ffd0f 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -670,12 +670,14 @@ static double pr_iterate(Crystal *cr, const RefList *full, } -static double log_residual(Crystal *cr, const RefList *full, int free) +static double log_residual(Crystal *cr, const RefList *full, int verbose, + int free, int *pn_used) { double dev = 0.0; double G, B; Reflection *refl; RefListIterator *iter; + int n_used = 0; G = crystal_get_osf(cr); B = crystal_get_Bfac(cr); @@ -714,9 +716,11 @@ static double log_residual(Crystal *cr, const RefList *full, int free) dev += w*dc*dc; } + if ( pn_used != NULL ) *pn_used = n_used; return dev; } + static double residual(Crystal *cr, const RefList *full, int verbose, int free, int *pn_used) { @@ -798,8 +802,8 @@ void all_residuals(Crystal **crystals, int n_crystals, RefList *full, r = residual(crystals[i], full, 0, 0, NULL); free_r = residual(crystals[i], full, 0, 1, NULL); - log_r = log_residual(crystals[i], full, 0); - free_log_r = log_residual(crystals[i], full, 1); + log_r = log_residual(crystals[i], full, 0, 0, NULL); + free_log_r = log_residual(crystals[i], full, 0, 1, NULL); if ( isnan(r) || isnan(free_r) || isnan(log_r) || isnan(free_log_r) ) continue; @@ -863,13 +867,13 @@ static void do_scale_refine(Crystal *cr, const RefList *full, int i, done; double old_dev; - old_dev = log_residual(cr, full, 0); + old_dev = log_residual(cr, full, 0, 0, NULL); if ( verbose ) { STATUS("Initial G=%.2f, B=%e\n", crystal_get_osf(cr), crystal_get_Bfac(cr)); STATUS("Scaling initial dev = %10.5e, free dev = %10.5e\n", - old_dev, log_residual(cr, full, 0)); + old_dev, log_residual(cr, full, 0, 1, NULL)); } i = 0; @@ -880,12 +884,12 @@ static void do_scale_refine(Crystal *cr, const RefList *full, scale_iterate(cr, full, pmodel); - dev = log_residual(cr, full, 0); + dev = log_residual(cr, full, 0, 0, NULL); if ( fabs(dev - old_dev) < dev*0.01 ) done = 1; if ( verbose ) { STATUS("Scaling %2i: dev = %10.5e, free dev = %10.5e\n", - i+1, dev, log_residual(cr, full, 0)); + i+1, dev, log_residual(cr, full, 0, 0, NULL)); } i++; |