diff options
Diffstat (limited to 'src/geometry.c')
| -rw-r--r-- | src/geometry.c | 29 |
1 files changed, 14 insertions, 15 deletions
diff --git a/src/geometry.c b/src/geometry.c index bb946120..485abba3 100644 --- a/src/geometry.c +++ b/src/geometry.c @@ -122,7 +122,7 @@ static double partiality(double r1, double r2, double r) } -static Reflection *check_reflection(struct image *image, RefList *reflections, +static Reflection *check_reflection(struct image *image, signed int h, signed int k, signed int l, double asx, double asy, double asz, double bsx, double bsy, double bsz, @@ -216,7 +216,7 @@ static Reflection *check_reflection(struct image *image, RefList *reflections, if ( p == -1 ) return NULL; /* Add peak to list */ - refl = add_refl(reflections, h, k, l); + refl = reflection_new(h, k, l); set_detector_pos(refl, 0.0, xda, yda); set_partial(refl, rlow, rhigh, part, clamp_low, clamp_high); set_symmetric_indices(refl, h, k, l); @@ -274,8 +274,16 @@ RefList *find_intersections(struct image *image, UnitCell *cell) for ( h=-hmax; h<=hmax; h++ ) { for ( k=-kmax; k<=kmax; k++ ) { for ( l=-lmax; l<=lmax; l++ ) { - check_reflection(image, reflections, h, k, l, - asx,asy,asz,bsx,bsy,bsz,csx,csy,csz); + + Reflection *refl; + + refl = check_reflection(image, h, k, l, + asx,asy,asz,bsx,bsy,bsz,csx,csy,csz); + + if ( refl != NULL ) { + refl = add_refl_to_list(refl, reflections); + } + } } } @@ -285,8 +293,7 @@ RefList *find_intersections(struct image *image, UnitCell *cell) /* Calculate partialities and apply them to the image's reflections */ -void update_partialities(struct image *image, - int *n_expected, int *n_found, int *n_notfound) +void update_partialities(struct image *image) { Reflection *refl; RefListIterator *iter; @@ -295,10 +302,6 @@ void update_partialities(struct image *image, double bsx, bsy, bsz; double csx, csy, csz; - if ( n_expected != NULL ) *n_expected = 0; - if ( n_found != NULL) *n_found = 0; - if ( n_notfound != NULL) *n_notfound = 0; - cell_get_reciprocal(image->indexed_cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); @@ -314,19 +317,15 @@ void update_partialities(struct image *image, signed int h, k, l; int clamp1, clamp2; - if ( n_expected != NULL ) (*n_expected)++; - get_symmetric_indices(refl, &h, &k, &l); - vals = check_reflection(image, predicted, h, k, l, + vals = check_reflection(image, h, k, l, asx,asy,asz,bsx,bsy,bsz,csx,csy,csz); if ( vals == NULL ) { - if ( n_notfound != NULL) (*n_notfound)++; set_redundancy(refl, 0); continue; } - if ( n_found != NULL) (*n_found)++; set_redundancy(refl, 1); /* Transfer partiality stuff */ |