diff options
Diffstat (limited to 'libcrystfel/src')
| -rw-r--r-- | libcrystfel/src/reax.c | 87 |
1 files changed, 5 insertions, 82 deletions
diff --git a/libcrystfel/src/reax.c b/libcrystfel/src/reax.c index a8a1152e..680e7d31 100644 --- a/libcrystfel/src/reax.c +++ b/libcrystfel/src/reax.c @@ -351,90 +351,18 @@ static double iterate_refine_vector(double *x, double *y, double *z, } -static void refine_cell(struct image *image, UnitCell *cell, - ImageFeatureList *flist) +static void refine_vector(ImageFeatureList *flist, struct dvec *dir) { - double ax, ay, az; - double bx, by, bz; - double cx, cy, cz; int i; double sm; - cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); i = 0; do { - sm = iterate_refine_vector(&ax, &ay, &az, flist); - sm += iterate_refine_vector(&bx, &by, &bz, flist); - sm += iterate_refine_vector(&cx, &cy, &cz, flist); + sm = iterate_refine_vector(&dir->x, &dir->y, &dir->z, flist); i++; } while ( (sm > 0.001e-9) && (i<10) ); - - cell_set_cartesian(cell, ax, ay, az, bx, by, bz, cx, cy, cz); - - if ( i == 10 ) { - cell_free(image->indexed_cell); - image->indexed_cell = NULL; - } -} - - -static void fine_search(struct reax_private *p, ImageFeatureList *flist, - double pmax, double *fft_in, fftw_complex *fft_out, - struct reax_search_v *sv, struct reax_candidate *c, - const char *rg, struct detector *det) -{ - double fom = 0.0; - double th, ph; - double inc; - struct dvec dir; - int i, s; - double max; - double th_min, th_max; - double ph_min, ph_max; - - inc = p->angular_inc / 100.0; - - th_min = c->v.th - p->angular_inc; - th_max = c->v.th + p->angular_inc; - ph_min = c->v.ph - p->angular_inc; - ph_max = c->v.ph + p->angular_inc; - for ( th=th_min; th<=th_max; th+=inc ) { - for ( ph=ph_min; ph<=ph_max; ph+=inc ) { - - double new_fom; - - dir.x = cos(ph) * sin(th); - dir.y = sin(ph) * sin(th); - dir.z = cos(th); - dir.th = th; - dir.ph = ph; - - fill_and_transform(&dir, flist, p->nel, pmax, fft_in, fft_out, - p->plan, rg, det); - - for ( i=sv->smin; i<=sv->smax; i++ ) { - - double re, im, m; - - re = fft_out[i][0]; - im = fft_out[i][1]; - m = sqrt(re*re + im*im); - if ( m > max ) { - max = m; - s = i; - } - - } - - if ( new_fom > fom ) { - fom = new_fom; - c->v = dir; - } - - } - } } @@ -553,10 +481,6 @@ static void find_candidates(struct reax_private *p, //show_vectors(s, "BEFORE"); - squash_vectors(s, INC_TOL_MULTIPLIER*p->angular_inc); - - //show_vectors(s, "AFTER"); - for ( i=0; i<s->n_search; i++ ) { struct reax_search_v *sv; @@ -564,11 +488,12 @@ static void find_candidates(struct reax_private *p, sv = &s->search[i]; for ( j=0; j<smallest(sv->n_cand, 3); j++ ) { - fine_search(p, flist, pmax, fft_in, fft_out, sv, - &sv->cand[j], rg, det); +// refine_vector(flist, &sv->cand[j].v); } } +// squash_vectors(s, INC_TOL_MULTIPLIER*p->angular_inc); + //show_vectors(s, "FINAL"); } @@ -1038,8 +963,6 @@ static void assemble_cells_from_candidates(struct image *image, /* We have three vectors with the right angles */ cnew = cell_new_from_direct_axes(ai, bi, ci); - refine_cell(image, cnew, image->features); - if ( twinned(cnew, &cl) ) { cell_free(cnew); continue; |