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/*
* main.c
*
* (c) 2006-2009 Thomas White <thomas.white@desy.de>
*
* pattern_sim - Simulate diffraction patterns from small crystals
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdarg.h>
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <unistd.h>
#include "image.h"
#include "diffraction.h"
#include "cell.h"
#include "utils.h"
#include "hdf5-file.h"
#include "detector.h"
/* Crystal size in metres */
#define CRYSTAL_SIZE (500.0e-9)
static void main_show_help(const char *s)
{
printf("Syntax: %s <file1.h5> <file2.h5> [...]\n\n", s);
printf("Index diffraction patterns\n\n");
printf(" -h Display this help message\n");
}
int main(int argc, char *argv[])
{
int c;
UnitCell *cell;
struct image image;
while ((c = getopt(argc, argv, "h")) != -1) {
switch ( c ) {
case 'h' : {
main_show_help(argv[0]);
return 0;
}
}
}
/* Define unit cell */
cell = cell_new_from_parameters(28.10e-9,
28.10e-9,
16.52e-9,
deg2rad(90.0),
deg2rad(90.0),
deg2rad(120.0));
/* Define image parameters */
image.width = 512;
image.height = 512;
image.omega = deg2rad(40.0);
image.tilt = deg2rad(0.0);
image.fmode = FORMULATION_CLEN;
image.x_centre = 255.5;
image.y_centre = 255.5;
image.camera_len = 0.2; /* 20 cm */
image.resolution = 5120; /* 512 pixels in 10 cm */
image.xray_energy = eV_to_J(2.0e3); /* 2 keV energy */
image.lambda = ph_en_to_lambda(image.xray_energy); /* Wavelength */
image.qvecs = NULL;
image.sfacs = NULL;
image.data = NULL;
image.twotheta = NULL;
/* Splurge a few useful numbers */
printf("Wavelength is %f nm\n", image.lambda/1.0e-9);
get_diffraction(&image, cell);
record_image(&image);
/* Write the output file */
hdf5_write("results/sim.h5", image.data, image.width, image.height);
return 0;
}
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