diff options
| author | Thomas White <taw@physics.org> | 2011-03-02 11:17:39 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:16 +0100 |
| commit | 55d04fd7b2c761568af353deb0fd17f8c9f11c76 (patch) | |
| tree | 5f935544942c997e382d91cfb6f09c8c41f2d978 /src/diffraction.c | |
| parent | 924d68d951fd2750e126ce356c318aa76f589248 (diff) | |
More new geometry fixes
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 29 |
1 files changed, 17 insertions, 12 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index 5b949594..88be4ffe 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -16,6 +16,7 @@ #include <string.h> #include <complex.h> #include <assert.h> +#include <fenv.h> #include "image.h" #include "utils.h" @@ -319,13 +320,12 @@ static double molecule_factor(const double *intensities, const double *phases, } - void get_diffraction(struct image *image, int na, int nb, int nc, const double *intensities, const double *phases, const unsigned char *flags, UnitCell *cell, GradientMethod m, const char *sym) { - unsigned int xs, ys; + unsigned int fs, ss; double ax, ay, az; double bx, by, bz; double cx, cy, cz; @@ -343,31 +343,36 @@ void get_diffraction(struct image *image, int na, int nb, int nc, khigh = 1.0/(image->lambda*(1.0 - image->beam->bandwidth/2.0)); bwstep = (khigh-klow) / BWSAMPLING; - for ( xs=0; xs<image->width*SAMPLING; xs++ ) { - for ( ys=0; ys<image->height*SAMPLING; ys++ ) { + for ( fs=0; fs<image->width*SAMPLING; fs++ ) { + for ( ss=0; ss<image->height*SAMPLING; ss++ ) { struct rvec q; - float twotheta; + double twotheta; double sw = 1.0/(SAMPLING*SAMPLING); /* Sample weight */ - const unsigned int x = xs / SAMPLING; - const unsigned int y = ys / SAMPLING; /* Integer part only */ + const double dfs = fs / SAMPLING; + const double dss = ss / SAMPLING; int kstep; for ( kstep=0; kstep<BWSAMPLING; kstep++ ) { - float k; + double k; double kw = 1.0/BWSAMPLING; double intensity; double f_lattice, I_lattice; double I_molecule; + int sfs, sss; /* Calculate k this time round */ k = klow + kstep * bwstep; - q = get_q(image, xs, ys, SAMPLING, &twotheta, k); - image->twotheta[x + image->width*y] = twotheta; + q = get_q(image, dfs, dss, &twotheta, k); + + /* Determine which pixel this subsample belongs to */ + fesetround(1); /* Round to nearest */ + sfs = round(dfs); sss = round(dss); + image->twotheta[sfs + image->width*sss] = twotheta; f_lattice = lattice_factor(q, ax, ay, az, bx, by, bz, @@ -387,12 +392,12 @@ void get_diffraction(struct image *image, int na, int nb, int nc, I_lattice = pow(f_lattice, 2.0); intensity = sw * kw * I_lattice * I_molecule; - image->data[x + image->width*y] += intensity; + image->data[sfs + image->width*sss] += intensity; } } - progress_bar(xs, SAMPLING*image->width-1, "Calculating diffraction"); + progress_bar(fs, SAMPLING*image->width-1, "Calculating diffraction"); } } |