diff options
| -rw-r--r-- | src/diffraction.c | 8 | ||||
| -rw-r--r-- | src/diffraction.h | 2 | ||||
| -rw-r--r-- | src/pattern_sim.c | 11 |
3 files changed, 8 insertions, 13 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index 9a35d565..2284909b 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -31,9 +31,6 @@ static double lattice_factor(struct threevec q, double ax, double ay, double az, { struct threevec Udotq; double f1, f2, f3; - int na = 4; - int nb = 4; - int nc = 30; Udotq.u = ax*q.u + ay*q.v + az*q.w; Udotq.v = bx*q.u + by*q.v + bz*q.w; @@ -136,7 +133,7 @@ double water_intensity(struct threevec q, double en, } -void get_diffraction(struct image *image) +void get_diffraction(struct image *image, int na, int nb, int nc) { int x, y; double ax, ay, az; @@ -172,7 +169,8 @@ void get_diffraction(struct image *image) q = image->qvecs[x + image->width*y]; - f_lattice = lattice_factor(q, ax,ay,az,bx,by,bz,cx,cy,cz); + f_lattice = lattice_factor(q, ax,ay,az,bx,by,bz,cx,cy,cz, + na, nb, nc); f_molecule = molecule_factor(image->molecule, q, ax,ay,az,bx,by,bz,cx,cy,cz); diff --git a/src/diffraction.h b/src/diffraction.h index 1e08e116..6a39ee93 100644 --- a/src/diffraction.h +++ b/src/diffraction.h @@ -19,7 +19,7 @@ #include "image.h" #include "cell.h" -extern void get_diffraction(struct image *image); +extern void get_diffraction(struct image *image, int na, int nb, int nc); extern double water_intensity(struct threevec q, double en, double beam_r, double water_r); diff --git a/src/pattern_sim.c b/src/pattern_sim.c index 765b348d..a8e2a250 100644 --- a/src/pattern_sim.c +++ b/src/pattern_sim.c @@ -225,12 +225,9 @@ int main(int argc, char *argv[]) int na, nb, nc; - //na = 8*random()/RAND_MAX + 4; - //nb = 8*random()/RAND_MAX + 4; - //nc = 16*random()/RAND_MAX + 30; - na = 4; - nb = 4; - nc = 30; + 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 */ @@ -256,7 +253,7 @@ int main(int argc, char *argv[]) image.twotheta = NULL; image.hdr = NULL; - get_diffraction(&image); + get_diffraction(&image, na, nb, nc); record_image(&image, !config_nowater, !config_nonoise, !config_nobloom); |