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authorThomas White <taw@physics.org>2018-05-02 17:41:47 +0200
committerThomas White <taw@physics.org>2018-05-07 10:08:02 +0200
commit5790b06b2e0080c48e1e9a33eb0b43914f2b5824 (patch)
treef8c81f623aca9ca797ed85ec7fd7c648859e7287 /src/scaling.c
parent294965d42b309e98c8952d3a5dea753af21713a6 (diff)
Move residual() and log_residual() to merge.c
Diffstat (limited to 'src/scaling.c')
-rw-r--r--src/scaling.c66
1 files changed, 0 insertions, 66 deletions
diff --git a/src/scaling.c b/src/scaling.c
index 5f896e65..92f618ae 100644
--- a/src/scaling.c
+++ b/src/scaling.c
@@ -221,72 +221,6 @@ static double scale_iterate(Crystal *cr, const RefList *full, int *nr)
}
-double log_residual(Crystal *cr, const RefList *full, int free,
- int *pn_used, const char *filename)
-{
- double dev = 0.0;
- double G, B;
- Reflection *refl;
- RefListIterator *iter;
- int n_used = 0;
- FILE *fh = NULL;
-
- G = crystal_get_osf(cr);
- B = crystal_get_Bfac(cr);
- if ( filename != NULL ) {
- fh = fopen(filename, "a");
- if ( fh == NULL ) {
- ERROR("Failed to open '%s'\n", filename);
- }
- }
-
- for ( refl = first_refl(crystal_get_reflections(cr), &iter);
- refl != NULL;
- refl = next_refl(refl, iter) )
- {
- double p, L, s, w;
- signed int h, k, l;
- Reflection *match;
- double esd, I_full, I_partial;
- double fx, dc;
-
- if ( free && !get_flag(refl) ) continue;
-
- get_indices(refl, &h, &k, &l);
- match = find_refl(full, h, k, l);
- if ( match == NULL ) continue;
-
- p = get_partiality(refl);
- L = get_lorentz(refl);
- I_partial = get_intensity(refl);
- I_full = get_intensity(match);
- esd = get_esd_intensity(refl);
- s = resolution(crystal_get_cell(cr), h, k, l);
-
- if ( I_partial <= 3.0*esd ) continue; /* Also because of log */
- if ( get_redundancy(match) < 2 ) continue;
- if ( I_full <= 0 ) continue; /* Because log */
- if ( p <= 0.0 ) continue; /* Because of log */
-
- fx = -log(G) + log(p) - log(L) - B*s*s + log(I_full);
- dc = log(I_partial) - fx;
- w = 1.0;
- dev += w*dc*dc;
-
- if ( fh != NULL ) {
- fprintf(fh, "%4i %4i %4i %e %e\n",
- h, k, l, s, dev);
- }
-
- }
-
- if ( fh != NULL ) fclose(fh);
-
- if ( pn_used != NULL ) *pn_used = n_used;
- return dev;
-}
-
-
static void do_scale_refine(Crystal *cr, const RefList *full, int *nr)
{
int i, done;