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/*
* get_hkl.c
*
* Small program to write out a list of h,k,l,I values given a structure
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* 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"
"\n"
" -t, --template=<filename> Only include reflections mentioned in file.\n"
" --poisson Simulate Poisson samples.\n"
" --twin Generate twinned data.\n"
" -o --output=<filename> Output filename (default: stdout).\n");
}
static double *template_reflections(double *ref, const char *filename,
unsigned int *counts)
{
char *rval;
double *out;
FILE *fh;
fh = fopen(filename, "r");
if ( fh == NULL ) {
return NULL;
}
out = new_list_intensity();
do {
char line[1024];
double val;
int r;
signed int h, k, l;
rval = fgets(line, 1023, fh);
r = sscanf(line, "%i %i %i", &h, &k, &l);
if ( r != 3 ) continue;
val = lookup_intensity(ref, h, k, l);
set_intensity(out, h, k, l, val);
if ( counts != NULL ) {
set_count(counts, h, k, l, 1);
}
} while ( rval != NULL );
fclose(fh);
return out;
}
/* Apply Poisson noise to all reflections */
static void noisify_reflections(double *ref)
{
signed int h, k, l;
for ( h=-INDMAX; h<INDMAX; h++ ) {
for ( k=-INDMAX; k<INDMAX; k++ ) {
for ( l=-INDMAX; l<INDMAX; l++ ) {
double val;
int c;
val = lookup_intensity(ref, h, k, l);
c = poisson_noise(val);
set_intensity(ref, h, k, l, c);
}
}
progress_bar(h+INDMAX, 2*INDMAX, "Simulating noise");
}
}
int main(int argc, char *argv[])
{
int c;
double *ref;
double *ideal_ref;
struct molecule *mol;
char *template = NULL;
int config_noisify = 0;
int config_twin = 0;
char *output = NULL;
unsigned int *counts;
signed int h, k, l;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{"template", 1, NULL, 't'},
{"poisson", 0, &config_noisify, 1},
{"output", 1, NULL, 'o'},
{"twin", 0, &config_twin, 1},
{0, 0, NULL, 0}
};
/* Short options */
while ((c = getopt_long(argc, argv, "ht:o:", longopts, NULL)) != -1) {
switch (c) {
case 'h' : {
show_help(argv[0]);
return 0;
}
case 't' : {
template = strdup(optarg);
break;
}
case 'o' : {
output = strdup(optarg);
break;
}
case 0 : {
break;
}
default : {
return 1;
}
}
}
mol = load_molecule();
get_reflections_cached(mol, eV_to_J(1.8e3));
ideal_ref = ideal_intensities(mol->reflections);
counts = new_list_count();
if ( template != NULL ) {
ref = template_reflections(ideal_ref, template, counts);
if ( ref == NULL ) {
ERROR("Couldn't read template file!\n");
return 1;
}
} else {
ref = ideal_ref;
for ( h=-INDMAX; h<=INDMAX; h++ ) {
for ( k=-INDMAX; k<=INDMAX; k++ ) {
for ( l=-INDMAX; l<=INDMAX; l++ ) {
set_count(counts, h, k, l, 1);
}
}
}
}
if ( config_noisify ) noisify_reflections(ref);
if ( config_twin ) {
STATUS("Twinning...\n");
for ( h=-INDMAX; h<=INDMAX; h++ ) {
for ( k=-INDMAX; k<=INDMAX; k++ ) {
for ( l=-INDMAX; l<=INDMAX; l++ ) {
if ( lookup_count(counts, h, k, l) != 0 ) {
double a, b;
a = lookup_intensity(ideal_ref, h, k, l);
b = lookup_intensity(ideal_ref, k, h, -l);
set_intensity(ref, h, k, l, (a+b)/2.0);
STATUS("%i %i %i\n", h, k, l);
}
}
}
}
}
write_reflections(output, NULL, ref, 0, mol->cell);
return 0;
}
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