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/*
* symmetry.c
*
* Symmetry
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include <stdio.h>
#include <math.h>
#include "utils.h"
/* Conditions for a reflection to be in the asymmetric unit cell */
#define COND_1(h, k, l) (1)
#define COND_6MMM(h, k, i, l) ( (h>=0) && (k>=0) && (l>=0) && ((h>k)||((h==0)&&(k==0))) )
/* Macros for checking the above conditions and returning if satisfied */
#define CHECK_COND_FOURIDX(h, k, i, l, cond) \
if ( COND_##cond((h), (k), (i), (l)) ) { \
*hp = (h); *kp = (k); *lp = (l); \
return; \
}
#define CHECK_COND_THREEIDX(h, k, l, cond) \
if ( COND_##cond((h), (k), (l)) ) { \
*hp = (h); *kp = (k); *lp = (l); \
return; \
}
/* Abort macro if no match found */
#define SYM_ABORT \
ERROR("No match in %s for %i %i %i\n", sym, h, k, l); \
abort();
void get_asymm(signed int h, signed int k, signed int l,
signed int *hp, signed int *kp, signed int *lp,
const char *sym)
{
if ( strcmp(sym, "1") == 0 ) {
CHECK_COND_THREEIDX(h, k, l, 1);
SYM_ABORT;
}
if ( strcmp(sym, "6/mmm") == 0 ) {
const signed int i = h+k;
CHECK_COND_FOURIDX(h, k, i, l, 6MMM);
CHECK_COND_FOURIDX(h, i, k, l, 6MMM);
CHECK_COND_FOURIDX(k, h, i, l, 6MMM);
CHECK_COND_FOURIDX(k, i, h, l, 6MMM);
CHECK_COND_FOURIDX(i, h, k, l, 6MMM);
CHECK_COND_FOURIDX(i, k, h, l, 6MMM);
CHECK_COND_FOURIDX(h, k, i, -l, 6MMM);
CHECK_COND_FOURIDX(h, i, k, -l, 6MMM);
CHECK_COND_FOURIDX(k, h, i, -l, 6MMM);
CHECK_COND_FOURIDX(k, i, h, -l, 6MMM);
CHECK_COND_FOURIDX(i, h, k, -l, 6MMM);
CHECK_COND_FOURIDX(i, k, h, -l, 6MMM);
CHECK_COND_FOURIDX(-h, -k, -i, l, 6MMM);
CHECK_COND_FOURIDX(-h, -i, -k, l, 6MMM);
CHECK_COND_FOURIDX(-k, -h, -i, l, 6MMM);
CHECK_COND_FOURIDX(-k, -i, -h, l, 6MMM);
CHECK_COND_FOURIDX(-i, -h, -k, l, 6MMM);
CHECK_COND_FOURIDX(-i, -k, -h, l, 6MMM);
CHECK_COND_FOURIDX(-h, -k, -i, -l, 6MMM);
CHECK_COND_FOURIDX(-h, -i, -k, -l, 6MMM);
CHECK_COND_FOURIDX(-k, -h, -i, -l, 6MMM);
CHECK_COND_FOURIDX(-k, -i, -h, -l, 6MMM);
CHECK_COND_FOURIDX(-i, -h, -k, -l, 6MMM);
CHECK_COND_FOURIDX(-i, -k, -h, -l, 6MMM);
SYM_ABORT; /* Should never reach here */
}
ERROR("Unknown point group '%s'\n", sym);
abort();
}
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