diff options
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 8 |
1 files changed, 2 insertions, 6 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index 01624be8..c47920f5 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -171,7 +171,7 @@ struct rvec get_q(struct image *image, unsigned int xs, unsigned int ys, void get_diffraction(struct image *image, int na, int nb, int nc, - double *intensities, int do_water) + double *intensities, UnitCell *cell, int do_water) { unsigned int xs, ys; double ax, ay, az; @@ -179,11 +179,7 @@ void get_diffraction(struct image *image, int na, int nb, int nc, double cx, cy, cz; float k, klow, bwstep; - if ( image->molecule == NULL ) return; - - cell_get_cartesian(image->molecule->cell, &ax, &ay, &az, - &bx, &by, &bz, - &cx, &cy, &cz); + cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); /* Allocate (and zero) the "diffraction array" */ image->data = calloc(image->width * image->height, sizeof(float)); |