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authorThomas White <taw@physics.org>2009-12-13 03:50:41 +0100
committerThomas White <taw@physics.org>2009-12-13 03:50:41 +0100
commitd157a4672a2fc21810494538ad13c5cb88f9e8d4 (patch)
treeaafea88c762bdaad75a607022aad64a88b3e6f91
parent8d1254709ac940882ac5ac4dca4b600c79e8df77 (diff)
Display particle size in nm
-rw-r--r--src/diffraction.c6
-rw-r--r--src/pattern_sim.c2
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 ) {