diff options
| author | Thomas White <taw@physics.org> | 2015-09-24 16:51:59 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2015-09-25 13:06:36 +0200 |
| commit | 895db9c0e0d2c118f99432a851d9a56715420354 (patch) | |
| tree | de108ccb3a31fc17dad5b227869d504e83c00065 /src/post-refinement.h | |
| parent | 63741b85b77d5a822e95318f549fe4d2392e29b8 (diff) | |
partialator: Rationalise residual calculation and display
Diffstat (limited to 'src/post-refinement.h')
| -rw-r--r-- | src/post-refinement.h | 32 |
1 files changed, 5 insertions, 27 deletions
diff --git a/src/post-refinement.h b/src/post-refinement.h index 9c0f9984..b3509501 100644 --- a/src/post-refinement.h +++ b/src/post-refinement.h @@ -43,24 +43,6 @@ #include "geometry.h" -struct prdata -{ - int refined; - int n_filtered; - - /* Before refinement */ - double initial_residual; - double initial_free_residual; - double initial_log_residual; - double initial_free_log_residual; - - /* After refinement */ - double final_residual; - double final_free_residual; - double final_log_residual; - double final_free_log_residual; -}; - enum prflag { PRFLAG_OK = 0, @@ -76,18 +58,14 @@ extern const char *str_prflag(enum prflag flag); extern void refine_all(Crystal **crystals, int n_crystals, RefList *full, int nthreads, PartialityModel pmodel, - int no_scale, int no_pr, double max_B, - double *initial_residual, - double *initial_free_residual, - double *initial_log_residual, - double *initial_free_log_residual, - double *final_residual, - double *final_free_residual, - double *final_log_residual, - double *final_free_log_residual); + int no_scale, int no_pr, double max_B); /* Exported so it can be poked by tests/pr_p_gradient_check */ extern double gradient(Crystal *cr, int k, Reflection *refl, PartialityModel pmodel); +extern void all_residuals(Crystal **crystals, int n_crystals, RefList *full, + double *residual, double *free_residual, + double *log_residual, double *free_log_residual); + #endif /* POST_REFINEMENT_H */ |