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/*
* reflist-utils.c
*
* Utilities to complement the core reflist.c
*
* (c) 2006-2011 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#include <stdio.h>
#include "reflist.h"
#include "cell.h"
void write_reflections_to_file(FILE *fh, RefList *list, UnitCell *cell)
{
Reflection *refl;
RefListIterator *iter;
fprintf(fh, " h k l I phase sigma(I) "
" 1/d(nm^-1) counts fs/px ss/px\n");
for ( refl = first_refl(list, &iter);
refl != NULL;
refl = next_refl(refl, iter) ) {
signed int h, k, l;
double intensity, esd_i, s;
double fs, ss;
get_indices(refl, &h, &k, &l);
get_detector_pos(refl, &fs, &ss);
intensity = get_intensity(refl);
esd_i = 0.0; /* FIXME! */
s = 0.0; /* FIXME! */
/* h, k, l, I, sigma(I), s */
fprintf(fh,
"%3i %3i %3i %10.2f %s %10.2f %10.2f %7i %6.1f %6.1f\n",
h, k, l, intensity, " -", esd_i, s/1.0e9, 1,
fs, ss);
}
}
int write_reflist(const char *filename, RefList *list, UnitCell *cell)
{
FILE *fh;
if ( filename == NULL ) {
fh = stdout;
} else {
fh = fopen(filename, "w");
}
if ( fh == NULL ) {
ERROR("Couldn't open output file '%s'.\n", filename);
return 1;
}
write_reflections_to_file(fh, list, cell);
fclose(fh);
return 0;
}
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