diff options
| -rw-r--r-- | src/diffraction.c | 6 | ||||
| -rw-r--r-- | src/pattern_sim.c | 2 |
2 files changed, 7 insertions, 1 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)); diff --git a/src/pattern_sim.c b/src/pattern_sim.c index a8e2a250..34f94323 100644 --- a/src/pattern_sim.c +++ b/src/pattern_sim.c @@ -26,6 +26,7 @@ #include "hdf5-file.h" #include "detector.h" #include "intensities.h" +#include "sfac.h" static void show_help(const char *s) @@ -228,7 +229,6 @@ int main(int argc, char *argv[]) na = 8*random()/RAND_MAX + 4; nb = 8*random()/RAND_MAX + 4; nc = 16*random()/RAND_MAX + 30; - STATUS("Particle size = %i x %i x %i\n", na, nb, nc); /* Read quaternion from stdin */ if ( config_randomquat ) { |