process_hkl: Merge with symmetry

1 files changed, 74 insertions, 1 deletions

diff --git a/src/symmetry.c b/src/symmetry.c
index 7a6a5ed6..913e887f 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -18,6 +18,79 @@
 #include <stdio.h>
 #include <math.h>
 
-void apply_symmetry(double ref, unsigned int *counts, const char *sym)
+#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();
 }