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/*
* geometry.h
*
* Geometry of diffraction
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include "utils.h"
#include "cell.h"
#include "image.h"
#include "peaks.h"
#define MAX_HITS (1024)
struct reflhit *find_intersections(struct image *image, UnitCell *cell,
double divergence, double bandwidth,
int *n, int output)
{
double asx, asy, asz;
double bsx, bsy, bsz;
double csx, csy, csz;
struct reflhit *hits;
int np = 0;
int hmax, kmax, lmax;
double mres;
signed int h, k, l;
hits = malloc(sizeof(struct reflhit)*MAX_HITS);
if ( hits == NULL ) {
*n = 0;
return NULL;
}
cell_get_reciprocal(cell, &asx, &asy, &asz,
&bsx, &bsy, &bsz,
&csx, &csy, &csz);
mres = 1.0 / 8.0e-10; /* 8 Angstroms */
hmax = mres / modulus(asx, asy, asz);
kmax = mres / modulus(bsx, bsy, bsz);
lmax = mres / modulus(csx, csy, csz);
for ( h=-hmax; h<hmax; h++ ) {
for ( k=-kmax; k<kmax; k++ ) {
for ( l=-lmax; l<lmax; l++ ) {
double xl, yl, zl;
double ds_sq, dps_sq;
double delta, divfact;
double llow, lhigh;
double xd, yd, cl;
double xda, yda;
int p;
int found = 0;
if ( (h==0) && (k==0) && (l==0) ) continue;
llow = image->lambda - image->lambda*bandwidth/2.0;
lhigh = image->lambda + image->lambda*bandwidth/2.0;
/* Get the coordinates of the reciprocal lattice point */
zl = h*asz + k*bsz + l*csz;
if ( zl < 0.0 ) continue; /* Do this check very early */
xl = h*asx + k*bsx + l*csx;
yl = h*asy + k*bsy + l*csy;
ds_sq = modulus_squared(xl, yl, zl); /* d*^2 */
delta = divergence/image->lambda;
dps_sq = ds_sq + pow(delta, 2.0); /* d'*^2 */
/* In range? */
divfact = 2.0 * delta * sqrt(xl*xl + yl*yl);
if ( ds_sq - 2.0*zl/llow > 0.0 ) continue;
if ( ds_sq - 2.0*zl/lhigh < 0.0 ) continue;
/* Work out which panel this peak would fall on */
for ( p=0; p<image->det->n_panels; p++ ) {
/* Camera length for this panel */
cl = image->det->panels[p].clen;
/* Coordinates of peak relative to central beam, in m */
xd = cl*xl / (ds_sq/(2.0*zl) - zl);
yd = cl*yl / (ds_sq/(2.0*zl) - zl);
/* Convert to pixels */
xd *= image->det->panels[p].res;
yd *= image->det->panels[p].res;
/* Add the coordinates of the central beam */
xda = xd + image->det->panels[p].cx;
yda = yd + image->det->panels[p].cy;
/* Now, is this on this panel? */
if ( xda < image->det->panels[p].min_x ) continue;
if ( xda > image->det->panels[p].max_x ) continue;
if ( yda < image->det->panels[p].min_y ) continue;
if ( yda > image->det->panels[p].max_y ) continue;
/* Woohoo! */
found = 1;
break;
}
if ( !found ) continue;
hits[np].h = h;
hits[np].k = k;
hits[np].l = l;
hits[np].x = xda;
hits[np].y = yda;
np++;
if ( output ) {
printf("%i %i %i 0.0 (at %f,%f)\n", h, k, l, xda, yda);
}
}
}
}
*n = np;
return hits;
}
double integrate_all(struct image *image, struct reflhit *hits, int n)
{
double itot = 0.0;
int i;
for ( i=0; i<n; i++ ) {
float x, y, intensity;
if ( integrate_peak(image, hits[i].x, hits[i].y, &x, &y,
&intensity, 0, 0) ) continue;
itot += intensity;
}
return itot;
}
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