diff options
| -rw-r--r-- | src/hrs-scaling.c | 63 | ||||
| -rw-r--r-- | src/utils.h | 1 |
2 files changed, 62 insertions, 2 deletions
diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c index 60a6c2f4..e6ccd770 100644 --- a/src/hrs-scaling.c +++ b/src/hrs-scaling.c @@ -489,7 +489,7 @@ static RefList *guess_scaled_reflections(struct image *images, int n) } -static void show_scale_factors(struct image *images, int n) +static UNUSED void show_scale_factors(struct image *images, int n) { int i; for ( i=0; i<n; i++ ) { @@ -498,6 +498,63 @@ static void show_scale_factors(struct image *images, int n) } +static UNUSED double total_dev(struct image *image, const RefList *full) +{ + double dev = 0.0; + + /* For each reflection */ + Reflection *refl; + RefListIterator *iter; + + for ( refl = first_refl(image->reflections, &iter); + refl != NULL; + refl = next_refl(refl, iter) ) { + + double G, p; + signed int h, k, l; + Reflection *full_version; + double I_full, I_partial; + + if ( !get_scalable(refl) ) continue; + + get_indices(refl, &h, &k, &l); + assert((h!=0) || (k!=0) || (l!=0)); + + full_version = find_refl(full, h, k, l); + if ( full_version == NULL ) continue; + /* Some reflections may have recently become scalable, but + * scale_intensities() might not yet have been called, so the + * full version may not have been calculated yet. */ + + G = image->osf; + p = get_partiality(refl); + I_partial = get_intensity(refl); + I_full = get_intensity(full_version); + //STATUS("%3i %3i %3i %5.2f %5.2f %5.2f %5.2f %5.2f\n", + // h, k, l, G, p, I_partial, I_full, + // I_partial - p*G*I_full); + + dev += pow(I_partial - p*G*I_full, 2.0); + + } + + return dev; +} + + +static UNUSED void plot_graph(struct image *image, RefList *reference) +{ + double sc; + + for ( sc=0.0; sc<3.0; sc+=0.1 ) { + + image->osf = sc; + STATUS("%5.2f: %e\n", sc, total_dev(image, reference)); + + } +} + + /* Scale the stack of images */ RefList *scale_intensities(struct image *images, int n, RefList *reference) { @@ -510,6 +567,8 @@ RefList *scale_intensities(struct image *images, int n, RefList *reference) /* Start with all scale factors equal */ for ( m=0; m<n; m++ ) images[m].osf = 1.0; + //plot_graph(images, reference); + cref = find_common_reflections(images, n); full = guess_scaled_reflections(images, n); @@ -527,7 +586,7 @@ RefList *scale_intensities(struct image *images, int n, RefList *reference) free(cref); - show_scale_factors(images, n); + //show_scale_factors(images, n); lsq_intensities(images, n, full); return full; diff --git a/src/utils.h b/src/utils.h index 3e0b3af9..66299867 100644 --- a/src/utils.h +++ b/src/utils.h @@ -171,6 +171,7 @@ static inline int within_tolerance(double a, double b, double percent) /* Joules to eV */ #define J_to_eV(a) ((a)/ELECTRON_CHARGE) +#define UNUSED __attribute__((unused)) /* -------------------- Indexed lists for specified types ------------------- */ |