diff options
Diffstat (limited to 'src/geometry.c')
| -rw-r--r-- | src/geometry.c | 52 |
1 files changed, 21 insertions, 31 deletions
diff --git a/src/geometry.c b/src/geometry.c index 9bb41d12..9f9b953c 100644 --- a/src/geometry.c +++ b/src/geometry.c @@ -22,6 +22,7 @@ #include "image.h" #include "peaks.h" #include "beam-parameters.h" +#include "reflist.h" #define MAX_CPEAKS (256 * 256) @@ -117,7 +118,7 @@ static double partiality(double r1, double r2, double r) static int check_reflection(struct image *image, double mres, int output, - struct cpeak *cpeaks, int np, + RefList *reflections, signed int h, signed int k, signed int l, double asx, double asy, double asz, double bsx, double bsy, double bsz, @@ -136,6 +137,7 @@ static int check_reflection(struct image *image, double mres, int output, double divergence = image->div; double lambda = image->lambda; double klow, kcen, khigh; /* Wavenumber */ + Reflection *refl; /* "low" gives the largest Ewald sphere, * "high" gives the smallest Ewald sphere. */ @@ -207,17 +209,9 @@ static int check_reflection(struct image *image, double mres, int output, if ( p == -1 ) return 0; /* Add peak to list */ - cpeaks[np].h = h; - cpeaks[np].k = k; - cpeaks[np].l = l; - cpeaks[np].x = xda; - cpeaks[np].y = yda; - cpeaks[np].r1 = rlow; - cpeaks[np].r2 = rhigh; - cpeaks[np].p = part; - cpeaks[np].clamp1 = clamp_low; - cpeaks[np].clamp2 = clamp_high; - np++; + refl = add_refl(reflections, h, k, l); + set_detector_pos(refl, 0.0, xda, yda); + set_partial(refl, rlow, rhigh, part, clamp_low, clamp_high); if ( output ) { printf("%3i %3i %3i %6f (at %5.2f,%5.2f) %5.2f\n", @@ -228,23 +222,18 @@ static int check_reflection(struct image *image, double mres, int output, } -struct cpeak *find_intersections(struct image *image, UnitCell *cell, - int *n, int output) +RefList *find_intersections(struct image *image, UnitCell *cell, + int output) { double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; - struct cpeak *cpeaks; - int np = 0; + RefList *reflections; int hmax, kmax, lmax; double mres; signed int h, k, l; - cpeaks = malloc(sizeof(struct cpeak)*MAX_CPEAKS); - if ( cpeaks == NULL ) { - *n = 0; - return NULL; - } + reflections = reflist_new(); cell_get_reciprocal(cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, @@ -260,29 +249,30 @@ struct cpeak *find_intersections(struct image *image, UnitCell *cell, for ( l=-lmax; l<lmax; l++ ) { /* Ignore central beam */ if ( (h==0) && (k==0) && (l==0) ) continue; - np += check_reflection(image, mres, output, cpeaks, np, h, k, l, - asx,asy,asz,bsx,bsy,bsz,csx,csy,csz); - if ( np == MAX_CPEAKS ) goto out; + check_reflection(image, mres, output, reflections, h, k, l, + asx,asy,asz,bsx,bsy,bsz,csx,csy,csz); } } } -out: - *n = np; - return cpeaks; + return reflections; } -double integrate_all(struct image *image, struct cpeak *cpeaks, int n) +double integrate_all(struct image *image, RefList *reflections) { double itot = 0.0; - int i; + Reflection *refl; - for ( i=0; i<n; i++ ) { + for ( refl = first_refl(reflections); + refl != NULL; + refl = next_refl(refl) ) { float x, y, intensity; + double xp, yp; + get_detector_pos(refl, &xp, &yp); - if ( integrate_peak(image, cpeaks[i].x, cpeaks[i].y, &x, &y, + if ( integrate_peak(image, xp, yp, &x, &y, &intensity, NULL, NULL, 0, 0) ) continue; itot += intensity; |