diff options
| -rw-r--r-- | src/templates.c | 32 |
1 files changed, 25 insertions, 7 deletions
diff --git a/src/templates.c b/src/templates.c index ab707e3d..99369cd5 100644 --- a/src/templates.c +++ b/src/templates.c @@ -46,7 +46,7 @@ struct template { }; -UnitCell *rotate_cell(UnitCell *in, double omega, double phi) +UnitCell *rotate_cell(UnitCell *in, double omega, double phi, double rot) { UnitCell *out; double asx, asy, asz; @@ -85,6 +85,20 @@ UnitCell *rotate_cell(UnitCell *in, double omega, double phi) znew = -csy*sin(phi) + csz*cos(phi); csx = xnew; csy = ynew; csz = znew; + /* Rotate by "rot" about the new +z (in-plane rotation) */ + xnew = asx*cos(rot) + asy*sin(rot); + ynew = -asx*sin(rot) + asy*cos(rot); + znew = asz; + asx = xnew; asy = ynew; asz = znew; + xnew = bsx*cos(rot) + bsy*sin(rot); + ynew = -bsx*sin(rot) + bsy*cos(rot); + znew = bsz; + bsx = xnew; bsy = ynew; bsz = znew; + xnew = csx*cos(rot) + csy*sin(rot); + ynew = -csx*sin(rot) + csy*cos(rot); + znew = csz; + csx = xnew; csy = ynew; csz = znew; + out = cell_new_from_cell(in); cell_set_reciprocal(out, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); @@ -155,7 +169,7 @@ IndexingPrivate *generate_templates(UnitCell *cell, const char *filename, assert(i < n_templates); - cell_rot = rotate_cell(cell, omega, phi); + cell_rot = rotate_cell(cell, omega, phi, 0.0); hits = find_intersections(&image, cell_rot, 5.0e-3, 3.0/100.0, &n, 0); @@ -231,12 +245,13 @@ void match_templates(struct image *image, IndexingPrivate *ipriv) = (struct _indexingprivate_template *)ipriv; int i, max_i; double max, tot; - double rot, rot_max, rot_step; + double rot, rot_max, rot_step, rot_best; max = 0.0; max_i = 0; rot_max = 2.0*M_PI; rot_step = 2.0*M_PI / 360.0; /* 1 deg steps */ + rot_best = 0.0; for ( i=0; i<priv->n_templates; i++ ) { for ( rot=0.0; rot<rot_max; rot+=rot_step ) { @@ -249,6 +264,7 @@ void match_templates(struct image *image, IndexingPrivate *ipriv) if ( val > max ) { max = val; max_i = i; + rot_best = rot; } } @@ -260,13 +276,15 @@ void match_templates(struct image *image, IndexingPrivate *ipriv) tot += image->data[i]; } - STATUS("%i (%.2f, %.2f): %.2f%%\n", max_i, priv->templates[max_i].omega, - priv->templates[max_i].phi, - 100.0 * max / tot); + STATUS("%i (%.2f, %.2f, %.2f): %.2f%%\n", max_i, + rad2deg(priv->templates[max_i].omega), + rad2deg(priv->templates[max_i].phi), + rad2deg(rot_best), 100.0 * max / tot); image->ncells = 1; image->candidate_cells[0] = rotate_cell(priv->cell, priv->templates[max_i].omega, - priv->templates[max_i].phi); + priv->templates[max_i].phi, + rot_best); } |