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/*
* get_hkl.c
*
* Small program to write out a list of h,k,l,I values given a structure
*
* (c) 2006-2009 Thomas White <thomas.white@desy.de>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdarg.h>
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <unistd.h>
#include <getopt.h>
#include "utils.h"
#include "sfac.h"
#include "reflections.h"
static void show_help(const char *s)
{
printf("Syntax: %s [options]\n\n", s);
printf(
"Write idealised intensity lists.\n"
"\n"
" -h, --help Display this help message.\n");
}
int main(int argc, char *argv[])
{
int c;
double *ref;
struct molecule *mol;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{0, 0, NULL, 0}
};
/* Short options */
while ((c = getopt_long(argc, argv, "hi:e:r", longopts, NULL)) != -1) {
switch (c) {
case 'h' : {
show_help(argv[0]);
return 0;
}
case 0 : {
break;
}
default : {
return 1;
}
}
}
mol = load_molecule();
get_reflections_cached(mol, eV_to_J(2.0e3));
ref = ideal_intensities(mol->reflections);
write_reflections("results/ideal-reflections.hkl", NULL, ref, 1,
mol->cell);
return 0;
}
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