diff options
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 6 |
1 files changed, 6 insertions, 0 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index 2284909b..f4b91a63 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -139,6 +139,7 @@ void get_diffraction(struct image *image, int na, int nb, int nc) double ax, ay, az; double bx, by, bz; double cx, cy, cz; + double a, b, c, d; /* Generate the array of reciprocal space vectors in image->qvecs */ get_ewald(image); @@ -152,6 +153,11 @@ void get_diffraction(struct image *image, int na, int nb, int nc) &bx, &by, &bz, &cx, &cy, &cz); + cell_get_parameters(image->molecule->cell, + &a, &b, &c, &d, &d, &d); + STATUS("Particle size = %i x %i x %i (=%5.2f x %5.2f x %5.2f nm)\n", + na, nb, nc, na*a/1.0e-9, nb*b/1.0e-9, nc*c/1.0e-9); + image->sfacs = malloc(image->width * image->height * sizeof(double complex)); |