diff options
| -rw-r--r-- | src/post-refinement.c | 66 |
1 files changed, 66 insertions, 0 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 57d3efd3..51645f50 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -520,6 +520,71 @@ static double guide_dev(Crystal *cr, const RefList *full) } +static double all_gradients(Crystal *cr, const RefList *full) +{ + double gr = 0.0; + + Reflection *refl; + RefListIterator *iter; + + for ( refl = first_refl(crystal_get_reflections(cr), &iter); + refl != NULL; + refl = next_refl(refl, iter) ) { + + double L; + signed int h, k, l; + Reflection *full_version; + double I_full; + + if ( (get_intensity(refl) < 3.0*get_esd_intensity(refl)) + || (get_partiality(refl) < MIN_PART_REFINE) ) 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; + + L = get_lorentz(refl); + + I_full = get_intensity(full_version); + + gr += I_full*gradient(cr, GPARAM_OSF, refl, PMODEL_UNITY)/L; + + } + + return gr; +} + + +static void check_gradient_stuff(Crystal *cr, const RefList *full) +{ + int i; + double old_osf = crystal_get_osf(cr); + FILE *fh; + char tmp[256]; + double last_v = 0.0; + + STATUS("initial osf = %f\n", old_osf); + + snprintf(tmp, 255, "osf.dat"); + + fh = fopen(tmp, "w"); + + for ( i=0; i<2000; i++ ) { + double dev = guide_dev(cr, full); + crystal_set_osf(cr, old_osf+(i-1000)*0.01); + fprintf(fh, "%f %e %e %e\n", crystal_get_osf(cr), + dev, all_gradients(cr, full), + dev-last_v); + last_v = dev; + } + + fclose(fh); + crystal_set_osf(cr, old_osf); +} + + struct prdata pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel, int no_scale) { @@ -552,6 +617,7 @@ struct prdata pr_refine(Crystal *cr, const RefList *full, cell_get_reciprocal(crystal_get_cell(cr), &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); + check_gradient_stuff(cr, full); pr_iterate(cr, full, pmodel, no_scale, &prdata.n_filtered); update_partialities(cr, pmodel); |