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/*
* ewald.c
*
* Calculate q-vector arrays
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include "image.h"
#include "utils.h"
#include "cell.h"
#include "ewald.h"
#include "detector.h"
#define SAMPLING (4)
#define BWSAMPLING (10)
#define BANDWIDTH (0.05)
static struct rvec quat_rot(struct rvec q, struct quaternion z)
{
struct rvec res;
double t01, t02, t03, t11, t12, t13, t22, t23, t33;
t01 = z.w*z.x;
t02 = z.w*z.y;
t03 = z.w*z.z;
t11 = z.x*z.x;
t12 = z.x*z.y;
t13 = z.x*z.z;
t22 = z.y*z.y;
t23 = z.y*z.z;
t33 = z.z*z.z;
res.u = (1.0 - 2.0 * (t22 + t33)) * q.u
+ (2.0 * (t12 + t03)) * q.v
+ (2.0 * (t13 - t02)) * q.w;
res.v = (2.0 * (t12 - t03)) * q.u
+ (1.0 - 2.0 * (t11 + t33)) * q.v
+ (2.0 * (t01 + t23)) * q.w;
res.w = (2.0 * (t02 + t13)) * q.u
+ (2.0 * (t23 - t01)) * q.v
+ (1.0 - 2.0 * (t11 + t22)) * q.w;
return res;
}
static void add_sphere(struct image *image, double k)
{
int x, y;
for ( x=0; x<image->width; x++ ) {
for ( y=0; y<image->height; y++ ) {
double rx = 0.0;
double ry = 0.0;
double r;
double twothetax, twothetay, twotheta;
double qx, qy, qz;
struct rvec q1, q2, q3, q4;
int p, sx, sy, i;
/* Calculate q vectors for Ewald sphere */
for ( p=0; p<image->det.n_panels; p++ ) {
if ( (x >= image->det.panels[p].min_x)
&& (x <= image->det.panels[p].max_x)
&& (y >= image->det.panels[p].min_y)
&& (y <= image->det.panels[p].max_y) ) {
rx = ((double)x - image->det.panels[p].cx)
/ image->resolution;
ry = ((double)y - image->det.panels[p].cy)
/ image->resolution;
break;
}
}
/* Bottom left corner */
r = sqrt(pow(rx, 2.0) + pow(ry, 2.0));
twothetax = atan2(rx, image->camera_len);
twothetay = atan2(ry, image->camera_len);
twotheta = atan2(r, image->camera_len);
qx = k * sin(twothetax);
qy = k * sin(twothetay);
qz = k - k * cos(twotheta);
q1.u = qx; q1.v = qy; q1.w = qz;
/* 2theta value is calculated at the bottom left only */
image->twotheta[x + image->width*y] = twotheta;
/* Bottom right corner (using the same panel configuration!) */
rx = ((double)(x+1) - image->det.panels[p].cx)
/ image->resolution;
ry = ((double)y - image->det.panels[p].cy)
/ image->resolution;
twothetax = atan2(rx, image->camera_len);
twothetay = atan2(ry, image->camera_len);
twotheta = atan2(r, image->camera_len);
qx = k * sin(twothetax);
qy = k * sin(twothetay);
qz = k - k * cos(twotheta);
q2.u = qx; q2.v = qy; q2.w = qz;
/* Top left corner (using the same panel configuration!) */
rx = ((double)x - image->det.panels[p].cx)
/ image->resolution;
ry = ((double)(y+1) - image->det.panels[p].cy)
/ image->resolution;
twothetax = atan2(rx, image->camera_len);
twothetay = atan2(ry, image->camera_len);
twotheta = atan2(r, image->camera_len);
qx = k * sin(twothetax);
qy = k * sin(twothetay);
qz = k - k * cos(twotheta);
q3.u = qx; q3.v = qy; q3.w = qz;
/* Top right corner (using the same panel configuration!) */
rx = ((double)(x+1) - image->det.panels[p].cx)
/ image->resolution;
ry = ((double)(y+1) - image->det.panels[p].cy)
/ image->resolution;
twothetax = atan2(rx, image->camera_len);
twothetay = atan2(ry, image->camera_len);
twotheta = atan2(r, image->camera_len);
qx = k * sin(twothetax);
qy = k * sin(twothetay);
qz = k - k * cos(twotheta);
q4.u = qx; q4.v = qy; q4.w = qz;
/* Now interpolate between the values to get
* the sampling points */
i = 0;
for ( sx=0; sx<SAMPLING; sx++ ) {
for ( sy=0; sy<SAMPLING; sy++ ) {
struct rvec q;
q.u = q1.u + ((q2.u - q1.u)/SAMPLING)*sx
+ ((q3.u - q1.u)/SAMPLING)*sy;
q.v = q1.v + ((q2.v - q1.v)/SAMPLING)*sx
+ ((q3.v - q1.v)/SAMPLING)*sy;
q.w = q1.w + ((q2.w - q1.w)/SAMPLING)*sx
+ ((q3.w - q1.w)/SAMPLING)*sy;
image->qvecs[i++][x + image->width*y] = quat_rot(q,
image->orientation);
}
}
if ( (x==0) && (y==(int)image->y_centre) ) {
double s;
s = 1.0e-9*modulus(qx, qy, qz)/2.0;
STATUS("At left edge: 2theta = %5.3f deg,"
" sin(theta)/lambda = %5.3f nm^-1,"
" d = %5.3f nm\n",
rad2deg(twotheta), s, 1.0/(2.0*s));
}
if ( (x==0) && (y==0) ) {
double s;
s = 1.0e-9*modulus(qx, qy, qz)/2.0;
STATUS(" At corner: 2theta = %5.3f deg,"
" sin(theta)/lambda = %5.3f nm^-1,"
" d = %5.3f nm\n",
rad2deg(twotheta), s, 1.0/(2.0*s));
}
}
}
}
void get_ewald(struct image *image)
{
double kc; /* Wavenumber */
int i, kstep;
kc = 1/image->lambda; /* Centre */
image->qvecs = malloc(image->width * image->height
* sizeof(struct rvec *));
image->twotheta = malloc(image->width * image->height
* sizeof(double));
/* Create the spheres */
image->nspheres = SAMPLING*SAMPLING*BWSAMPLING;
for ( i=0; i<image->nspheres; i++ ) {
image->qvecs[i] = malloc(image->width * image->height
* sizeof(struct rvec));
}
for ( kstep=0; kstep<BWSAMPLING; kstep++ ) {
double k;
k = kc + (kstep-(BWSAMPLING/2))*kc*(BANDWIDTH/BWSAMPLING);
add_sphere(image, k);
}
}
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