diff options
| author | Thomas White <taw@physics.org> | 2010-02-26 16:47:27 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2010-02-26 16:54:59 +0100 |
| commit | 7d8662ffe897dc2438141ecc8848863bad9b9d92 (patch) | |
| tree | 46af84456de347220cfcb363c3b4e4ef70362f40 /src/diffraction.c | |
| parent | 86dd71e8640394f4e4f5aa71b2e5f51f5fea4a11 (diff) | |
Move water calculation to diffraction.c, and work out the consequences
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 34 |
1 files changed, 26 insertions, 8 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index b24b68b0..f577be45 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -21,6 +21,7 @@ #include "cell.h" #include "diffraction.h" #include "sfac.h" +#include "parameters-lcls.tmp" #define SAMPLING (4) @@ -91,8 +92,8 @@ static double complex molecule_factor(struct molecule *mol, struct rvec q, } -double water_intensity(struct rvec q, double en, - double beam_r, double water_r) +double water_diffraction(struct rvec q, double en, + double beam_r, double water_r) { double complex fH, fO; double s, modq; @@ -169,7 +170,8 @@ struct rvec get_q(struct image *image, unsigned int xs, unsigned int ys, } -void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) +void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac, + int do_water) { unsigned int xs, ys; double ax, ay, az; @@ -184,8 +186,7 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) &cx, &cy, &cz); /* Allocate (and zero) the "diffraction array" */ - image->sfacs = calloc(image->width * image->height, - sizeof(double complex)); + image->data = calloc(image->width * image->height, sizeof(float)); if ( !no_sfac ) { if ( image->molecule->reflections == NULL ) { @@ -220,6 +221,7 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) float k; double kw = 1.0/BWSAMPLING; double complex val; + double intensity; /* Calculate k this time round */ k = klow + kstep * bwstep; @@ -238,12 +240,28 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) ax,ay,az,bx,by,bz,cx,cy,cz); } - val = sw * kw * f_molecule * f_lattice; - image->sfacs[x + image->width*y] += val; + val = f_molecule * f_lattice; + intensity = sw * kw * pow(cabs(val), 2.0); + image->data[x + image->width*y] += intensity; } + if ( do_water ) { + + /* Bandwidth not simulated for water */ + struct rvec q; + + q = get_q(image, x, y, 1, NULL, 1.0/image->lambda); + + /* Add intensity contribution from water */ + image->data[x + image->width*y] += water_diffraction(q, + ph_lambda_to_en(image->lambda), + BEAM_RADIUS, WATER_RADIUS); + + } + + } - progress_bar(xs, SAMPLING*image->width-1, "Calculating lattice factors"); + progress_bar(xs, SAMPLING*image->width-1, "Calculating diffraction"); } } |