diff options
| author | Thomas White <taw@physics.org> | 2018-05-02 17:37:12 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-05-07 10:08:02 +0200 |
| commit | 294965d42b309e98c8952d3a5dea753af21713a6 (patch) | |
| tree | 99bcc1c0b243d1bc2294595aa69f0c0da297fb79 /src/post-refinement.h | |
| parent | 73675c8c4cb66245758b705f35255b80b6c8d743 (diff) | |
Preparation for adjusting B factor during post-refinement
Add --no-Bscale option to partialator, and pass down as far as needed
residual() no longer does scaling: call scale_one_crystal() first if necessary
scale_one() replaces old linear_scale() function to scale a pair of RefLists
(but so far does the same as the old function)
Diffstat (limited to 'src/post-refinement.h')
| -rw-r--r-- | src/post-refinement.h | 4 |
1 files changed, 2 insertions, 2 deletions
diff --git a/src/post-refinement.h b/src/post-refinement.h index 8c345729..b8923d2c 100644 --- a/src/post-refinement.h +++ b/src/post-refinement.h @@ -61,10 +61,10 @@ extern const char *str_prflag(enum prflag flag); extern void refine_all(Crystal **crystals, int n_crystals, RefList *full, int nthreads, PartialityModel pmodel, int verbose, int cycle, int no_logs, - SymOpList *sym, SymOpList *amb); + SymOpList *sym, SymOpList *amb, int scaleflags); extern void write_gridscan(Crystal *cr, const RefList *full, - int cycle, int serial); + int cycle, int serial, int scaleflags); extern void write_specgraph(Crystal *crystal, const RefList *full, signed int cycle, int serial); |