diff options
| author | Thomas White <taw@physics.org> | 2011-05-05 10:11:14 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:25 +0100 |
| commit | 38f12ff61f4b629abf2b15d0dad864cfeb3c01e3 (patch) | |
| tree | 300d6afa046129aa0f1ba3b940e2bc719a2a0921 | |
| parent | 512283b33951ad728a44f0706dec4cfa64786f88 (diff) | |
Add testing stuff
| -rw-r--r-- | src/post-refinement.c | 13 |
1 files changed, 11 insertions, 2 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 106df1e7..24dc82f2 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -29,7 +29,7 @@ /* Maximum number of iterations of NLSq to do for each image per macrocycle. */ -#define MAX_CYCLES (10) +#define MAX_CYCLES (50) /* Refineable parameters */ @@ -56,6 +56,7 @@ static double partiality_gradient(double r, double profile_radius) /* Calculate degree of penetration */ q = (r + profile_radius)/(2.0*profile_radius); + STATUS("q=%f\n", q); /* dp/dq */ dpdq = 6.0*(q-pow(q, 2.0)); @@ -107,10 +108,13 @@ static double gradient(struct image *image, int k, Reflection *refl, double r) xl = hs*asx + ks*bsx + ls*csx; yl = hs*asy + ks*bsy + ls*csy; zl = hs*asz + ks*bsz + ls*csz; + STATUS("%3i %3i %3i\n", hs, ks, ls); ds = 2.0 * resolution(image->indexed_cell, hs, ks, ls); tt = angle_between(0.0, 0.0, 1.0, xl, yl, zl+1.0/image->lambda); azi = angle_between(1.0, 0.0, 0.0, xl, yl, 0.0); + STATUS("d*=%.2e, 2theta=%.2f deg, azi=%.2f deg\n", + ds, rad2deg(tt), rad2deg(azi)); get_partial(refl, &r1, &r2, &p, &clamp_low, &clamp_high); @@ -122,6 +126,9 @@ static double gradient(struct image *image, int k, Reflection *refl, double r) if ( clamp_high == 0 ) { g += partiality_gradient(r2, r); } + STATUS("clamp status low=%i high=%i\n", clamp_low, clamp_high); + STATUS("excitation errors %e %e\n", r1, r2); + STATUS("dp/dr = %e\n", g); /* For many gradients, just multiply the above number by the gradient * of excitation error wrt whatever. */ @@ -144,7 +151,7 @@ static double gradient(struct image *image, int k, Reflection *refl, double r) /* Cell parameters and orientation */ case REF_ASX : - return hs * sin(tt) * cos(azi) * g; + return hs * sin(tt) * cos(azi) * g / image->osf; case REF_BSX : return ks * sin(tt) * g; case REF_CSX : @@ -273,6 +280,7 @@ static double pr_iterate(struct image *image, const RefList *full, /* Find the full version */ get_indices(refl, &ha, &ka, &la); + if ( (ha!=23) || (ka!=12) || (la!=3) ) continue; match = find_refl(full, ha, ka, la); assert(match != NULL); /* Never happens because all scalable * reflections had their LSQ intensities @@ -364,6 +372,7 @@ static double mean_partial_dev(struct image *image, if ( !get_scalable(refl) ) continue; get_indices(refl, &h, &k, &l); + if ( (h!=23) || (k!=12) || (l!=3) ) continue; assert ((h!=0) || (k!=0) || (l!=0)); full_version = find_refl(full, h, k, l); |