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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))) )
/* TODO: Add more groups here */
/* 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();
/* FIXME: Should take into account special indices
* e.g. l==0 has fewer equivalent reflections */
static int num_equivs4(signed int h, signed int k, signed int i, signed int l,
const char *sym)
{
if ( strcmp(sym, "6/mmm") == 0 ) return 24;
/* TODO: Add more groups here */
return 1;
}
static void get_equiv4(signed int h, signed int k, signed int i, signed int l,
signed int *he, signed int *ke, signed int *ie,
signed int *le, const char *sym, int idx)
{
if ( strcmp(sym, "6/mmm") == 0 ) {
switch ( idx ) {
case 0 : *he = h; *ke = k; *ie = i; *le = l; return;
case 1 : *he = h; *ke = i; *ie = k; *le = l; return;
case 2 : *he = k; *ke = h; *ie = i; *le = l; return;
case 3 : *he = k; *ke = i; *ie = h; *le = l; return;
case 4 : *he = i; *ke = h; *ie = k; *le = l; return;
case 5 : *he = i; *ke = k; *ie = h; *le = l; return;
case 6 : *he = h; *ke = k; *ie = i; *le = -l; return;
case 7 : *he = h; *ke = i; *ie = k; *le = -l; return;
case 8 : *he = k; *ke = h; *ie = i; *le = -l; return;
case 9 : *he = k; *ke = i; *ie = h; *le = -l; return;
case 10 : *he = i; *ke = h; *ie = k; *le = -l; return;
case 11 : *he = i; *ke = k; *ie = h; *le = -l; return;
case 12 : *he = -h; *ke = -k; *ie = -i; *le = l; return;
case 13 : *he = -h; *ke = -i; *ie = -k; *le = l; return;
case 14 : *he = -k; *ke = -h; *ie = -i; *le = l; return;
case 15 : *he = -k; *ke = -i; *ie = -h; *le = l; return;
case 16 : *he = -i; *ke = -h; *ie = -k; *le = l; return;
case 17 : *he = -i; *ke = -k; *ie = -h; *le = l; return;
case 18 : *he = -h; *ke = -k; *ie = -i; *le = -l; return;
case 19 : *he = -h; *ke = -i; *ie = -k; *le = -l; return;
case 20 : *he = -k; *ke = -h; *ie = -i; *le = -l; return;
case 21 : *he = -k; *ke = -i; *ie = -h; *le = -l; return;
case 22 : *he = -i; *ke = -h; *ie = -k; *le = -l; return;
case 23 : *he = -i; *ke = -k; *ie = -h; *le = -l; return;
}
}
*he = h; *ke = k; *ie = i; *le = l;
}
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;
int nequiv = num_equivs4(h, k, i, l, sym);
int p;
for ( p=0; p<nequiv; p++ ) {
signed int he, ke, ie, le;
get_equiv4(h, k, i, l, &he, &ke, &ie, &le, sym, p);
CHECK_COND_FOURIDX(he, ke, ie, le, 6MMM);
}
SYM_ABORT; /* Should never reach here */
}
/* TODO: Add more groups here */
ERROR("Unknown point group '%s'\n", sym);
abort();
}
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