From 5790b06b2e0080c48e1e9a33eb0b43914f2b5824 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 2 May 2018 17:41:47 +0200 Subject: Move residual() and log_residual() to merge.c --- src/post-refinement.c | 53 +-------------------------------------------------- 1 file changed, 1 insertion(+), 52 deletions(-) (limited to 'src/post-refinement.c') diff --git a/src/post-refinement.c b/src/post-refinement.c index 293fe332..4e83eacc 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -45,6 +45,7 @@ #include "cell-utils.h" #include "reflist-utils.h" #include "scaling.h" +#include "merge.h" struct prdata @@ -83,58 +84,6 @@ const char *str_prflag(enum prflag flag) } -double residual(Crystal *cr, const RefList *full, int free, - int *pn_used, const char *filename) -{ - Reflection *refl; - RefListIterator *iter; - int n_used = 0; - double num = 0.0; - double den = 0.0; - double G = crystal_get_osf(cr); - double B = crystal_get_Bfac(cr); - UnitCell *cell = crystal_get_cell(cr); - - for ( refl = first_refl(crystal_get_reflections(cr), &iter); - refl != NULL; - refl = next_refl(refl, iter) ) - { - double p, w, corr, res; - signed int h, k, l; - Reflection *match; - double I_full; - double int1, int2; - - if ( free && !get_flag(refl) ) continue; - - get_indices(refl, &h, &k, &l); - res = resolution(cell, h, k, l); - match = find_refl(full, h, k, l); - if ( match == NULL ) continue; - I_full = get_intensity(match); - - if ( get_redundancy(match) < 2 ) continue; - - p = get_partiality(refl); - //if ( p < 0.2 ) continue; - - corr = G * exp(B*res*res) * get_lorentz(refl); - int1 = get_intensity(refl) * corr; - int2 = p*I_full; - w = p; - - num += fabs(int1 - int2) * w; - den += fabs(int1 + int2) * w/2.0; - - n_used++; - - } - - if ( pn_used != NULL ) *pn_used = n_used; - return num/(den*sqrt(2)); -} - - static UnitCell *rotate_cell_xy(const UnitCell *cell, double ang1, double ang2) { UnitCell *o; -- cgit v1.2.3