diff options
Diffstat (limited to 'libcrystfel/src/geometry.c')
| -rw-r--r-- | libcrystfel/src/geometry.c | 60 |
1 files changed, 60 insertions, 0 deletions
diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c index 60fab488..79a438ec 100644 --- a/libcrystfel/src/geometry.c +++ b/libcrystfel/src/geometry.c @@ -33,6 +33,7 @@ #include <stdlib.h> #include <assert.h> +#include <fenv.h> #include "utils.h" #include "cell.h" @@ -276,6 +277,65 @@ RefList *find_intersections(struct image *image, UnitCell *cell) } +RefList *select_intersections(struct image *image, UnitCell *cell) +{ + double ax, ay, az; + double bx, by, bz; + double cx, cy, cz; + const double min_dist = 0.25; + RefList *list; + int i; + + /* Round towards nearest */ + fesetround(1); + + /* Cell basis vectors for this image */ + cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); + + list = reflist_new(); + if ( list == NULL ) return NULL; + + /* Loop over peaks, checking proximity to nearest reflection */ + for ( i=0; i<image_feature_count(image->features); i++ ) { + + struct imagefeature *f; + struct rvec q; + double h, k, l, hd, kd, ld; + double dsq; + + f = image_get_feature(image->features, i); + if ( f == NULL ) continue; + + /* Reciprocal space position of found peak */ + q = get_q(image, f->fs, f->ss, NULL, 1.0/image->lambda); + + /* Decimal and fractional Miller indices of nearest + * reciprocal lattice point */ + hd = q.u * ax + q.v * ay + q.w * az; + kd = q.u * bx + q.v * by + q.w * bz; + ld = q.u * cx + q.v * cy + q.w * cz; + h = lrint(hd); + k = lrint(kd); + l = lrint(ld); + + /* Check distance */ + dsq = pow(h-hd, 2.0) + pow(k-kd, 2.0) + pow(l-ld, 2.0); + + if ( sqrt(dsq) < min_dist ) { + + Reflection *refl; + + refl = add_refl(list, h, k, l); + set_detector_pos(refl, sqrt(dsq), f->fs, f->ss); + + } + + } + + return list; +} + + /* Calculate partialities and apply them to the image's reflections */ void update_partialities(struct image *image) { |