diff options
| -rw-r--r-- | src/diffraction.c | 9 |
1 files changed, 6 insertions, 3 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index bcd0e100..88b50d1f 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -23,9 +23,9 @@ #include "sfac.h" -#define SAMPLING (2) +#define SAMPLING (5) #define BWSAMPLING (10) -#define BANDWIDTH (0.015) +#define BANDWIDTH (1.0 / 100.0) static double lattice_factor(struct rvec q, double ax, double ay, double az, @@ -231,6 +231,8 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) for ( kstep=0; kstep<BWSAMPLING; kstep++ ) { float k; + double kw = 1.0/BWSAMPLING; + double complex val; /* Calculate k this time round */ k = kc + (kstep-(BWSAMPLING/2)) * @@ -250,7 +252,8 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) ax,ay,az,bx,by,bz,cx,cy,cz); } - image->sfacs[x + image->width*y] += sw * f_molecule * f_lattice; + val = sw * kw * f_molecule * f_lattice; + image->sfacs[x + image->width*y] += val; } |