diff options
| author | Thomas White <taw@physics.org> | 2010-11-26 12:12:52 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:07 +0100 |
| commit | 3f4a70dccc16fd5aeb1b327b2b5040ac25b33c48 (patch) | |
| tree | 06ee375d06e914f8cdc70315d85586b164e40673 | |
| parent | 372072c004f8c4ea1859c71c7eb17ecf3dd9ccb8 (diff) | |
Small post refinement stuff
| -rw-r--r-- | src/facetron.c | 6 | ||||
| -rw-r--r-- | src/post-refinement.c | 18 |
2 files changed, 14 insertions, 10 deletions
diff --git a/src/facetron.c b/src/facetron.c index 0a52d784..d14141c9 100644 --- a/src/facetron.c +++ b/src/facetron.c @@ -102,6 +102,12 @@ static void refine_image(int mytask, void *tasks) return; } + double a, b, c, al, be, ga; + cell_get_parameters(image->indexed_cell, &a, &b, &c, &al, &be, &ga); + STATUS("Initial cell: %5.2f %5.2f %5.2f nm %5.2f %5.2f %5.2f deg\n", + a/1.0e-9, b/1.0e-9, c/1.0e-9, + rad2deg(al), rad2deg(be), rad2deg(ga)); + spots = find_intersections(image, image->indexed_cell, &n, 0); dev = +INFINITY; i = 0; diff --git a/src/post-refinement.c b/src/post-refinement.c index f1c59bff..a9382773 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -65,8 +65,7 @@ static double partiality_rgradient(double r, double profile_radius) /* Return the gradient of parameter 'k' given the current status of 'image'. */ -double gradient(struct image *image, int k, - struct cpeak spot, double I_partial, double r) +double gradient(struct image *image, int k, struct cpeak spot, double r) { double ds, tt, azi; double nom, den; @@ -100,7 +99,7 @@ double gradient(struct image *image, int k, switch ( k ) { case REF_SCALE : - return I_partial; + return -spot.p*pow(image->osf, -2.0); case REF_DIV : nom = sqrt(2.0) * ds * sin(image->div/2.0); @@ -186,6 +185,7 @@ void apply_shift(struct image *image, int k, double shift) case REF_SCALE : image->osf += shift; + STATUS("New OSF = %f (shift %e)\n", image->osf, shift); break; case REF_DIV : @@ -248,11 +248,10 @@ double mean_partial_dev(struct image *image, struct cpeak *spots, int n, &xc, &yc, &I_partial, NULL, NULL, 1, 1) ) { continue; } - I_partial *= image->osf; get_asymm(hind, kind, lind, &ha, &ka, &la, sym); I_full = lookup_intensity(i_full, ha, ka, la); - delta_I += fabs(I_partial - spots[h].p * I_full); + delta_I += fabs(I_partial - (spots[h].p * I_full / image->osf)); n_used++; if ( graph != NULL ) { @@ -320,11 +319,10 @@ double pr_iterate(struct image *image, double *i_full, const char *sym, &xc, &yc, &I_partial, NULL, NULL, 1, 1) ) { continue; } - I_partial *= image->osf; get_asymm(hind, kind, lind, &ha, &ka, &la, sym); I_full = lookup_intensity(i_full, ha, ka, la); - delta_I = I_partial - spots[h].p * I_full; + delta_I = I_partial - (spots[h].p * I_full / image->osf); for ( k=0; k<NUM_PARAMS; k++ ) { @@ -337,9 +335,9 @@ double pr_iterate(struct image *image, double *i_full, const char *sym, M_curr = gsl_matrix_get(M, g, k); - M_c = gradient(image, g, spots[h], I_partial, + M_c = gradient(image, g, spots[h], image->profile_radius) - * gradient(image, k, spots[h], I_partial, + * gradient(image, k, spots[h], image->profile_radius); M_c *= pow(I_full, 2.0); @@ -347,7 +345,7 @@ double pr_iterate(struct image *image, double *i_full, const char *sym, } - gr = gradient(image, k, spots[h], I_partial, + gr = gradient(image, k, spots[h], image->profile_radius); v_c = delta_I * I_full * gr; gsl_vector_set(v, k, v_c); |