diff options
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 13 |
1 files changed, 7 insertions, 6 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index 876fac5d..6df00164 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -24,8 +24,8 @@ #define SAMPLING (4) -#define BWSAMPLING (1) -#define BANDWIDTH (0.0 / 100.0) +#define BWSAMPLING (10) +#define BANDWIDTH (1.0 / 100.0) static double lattice_factor(struct rvec q, double ax, double ay, double az, @@ -184,7 +184,7 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) double ax, ay, az; double bx, by, bz; double cx, cy, cz; - float kc; + float k, klow, bwstep; if ( image->molecule == NULL ) return; @@ -206,7 +206,9 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) /* Needed later for Lorentz calculation */ image->twotheta = malloc(image->width * image->height * sizeof(double)); - kc = 1.0/image->lambda; /* Centre value */ + k = 1.0/image->lambda; /* Centre value */ + klow = k - k*(BANDWIDTH/2.0); /* Lower value */ + bwstep = k * BANDWIDTH / BWSAMPLING; for ( xs=0; xs<image->width*SAMPLING; xs++ ) { for ( ys=0; ys<image->height*SAMPLING; ys++ ) { @@ -229,8 +231,7 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) double complex val; /* Calculate k this time round */ - k = kc + (kstep-(BWSAMPLING/2)) * - kc*(BANDWIDTH/BWSAMPLING); + k = klow + kstep * bwstep; q = get_q(image, xs, ys, SAMPLING, &twotheta, k); image->twotheta[x + image->width*y] = twotheta; |