Fix symmetry so that it works, and use it in render_hkl

1 files changed, 94 insertions, 60 deletions

diff --git a/src/symmetry.c b/src/symmetry.c
index bedc146c..06148de7 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -21,25 +21,29 @@
 #include "utils.h"
 
 
+#ifdef DEBUG
+#define SYM_DEBUG STATUS
+#else /* DEBUG */
+#define SYM_DEBUG(...)
+#endif /* DEBUG */
+
+
 /* 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))) )
+#define COND_6(h, k, l) ( (h>=0) && (k>=0) )
+#define COND_6M(h, k, l) ( (h>=0) && (k>=0) && (l>=0) )
+#define COND_6MMM(h, k, l) ( (h>=0) && (k>=0) && (l>=0) \
+                          && (h>=k) )
 /* 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)) ) {   \
+#define CHECK_COND(h, k, l, cond)                  \
+	if ( COND_##cond((h), (k), (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                                             \
@@ -49,50 +53,87 @@
 
 /* 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)
+int num_equivs(signed int h, signed int k, signed int l, const char *sym)
 {
 	if ( strcmp(sym, "6/mmm") == 0 ) return 24;
+	if ( strcmp(sym, "6") == 0 ) return 6;
+	if ( strcmp(sym, "6/m") == 0 ) return 12;
 	/* 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)
+void get_equiv(signed int h, signed int k, signed int l,
+               signed int *he, signed int *ke, signed int *le,
+               const char *sym, int idx)
 {
+	if ( strcmp(sym, "1") == 0 ) {
+		*he = h;   *ke = k;   *le = l;  return;
+	}
+
+	if ( strcmp(sym, "6") == 0 ) {
+		signed int i = -h-k;
+		switch ( idx ) {
+		case  0 : *he = h;   *ke = k;   *le = l;  return;
+		case  1 : *he = i;   *ke = h;   *le = l;  return;
+		case  2 : *he = k;   *ke = i;   *le = l;  return;
+		case  3 : *he = -h;  *ke = -k;  *le = l;  return;
+		case  4 : *he = -i;  *ke = -h;  *le = l;  return;
+		case  5 : *he = -k;  *ke = -i;  *le = l;  return;
+		}
+	}
+
+	if ( strcmp(sym, "6/m") == 0 ) {
+		signed int i = -h-k;
+		switch ( idx ) {
+		case  0 : *he = h;   *ke = k;   *le = l;   return;
+		case  1 : *he = i;   *ke = h;   *le = l;   return;
+		case  2 : *he = k;   *ke = i;   *le = l;   return;
+		case  3 : *he = -h;  *ke = -k;  *le = l;   return;
+		case  4 : *he = -i;  *ke = -h;  *le = l;   return;
+		case  5 : *he = -k;  *ke = -i;  *le = l;   return;
+		case  6 : *he = h;   *ke = k;   *le = -l;  return;
+		case  7 : *he = i;   *ke = h;   *le = -l;  return;
+		case  8 : *he = k;   *ke = i;   *le = -l;  return;
+		case  9 : *he = -h;  *ke = -k;  *le = -l;  return;
+		case 10 : *he = -i;  *ke = -h;  *le = -l;  return;
+		case 11 : *he = -k;  *ke = -i;  *le = -l;  return;
+		}
+	}
+
 	if ( strcmp(sym, "6/mmm") == 0 ) {
+		signed int i = -h-k;
 		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;
+		case  0 : *he = h;   *ke = k;   *le = l;   return;
+		case  1 : *he = i;   *ke = h;   *le = l;   return;
+		case  2 : *he = k;   *ke = i;   *le = l;   return;
+		case  3 : *he = -h;  *ke = -k;  *le = l;   return;
+		case  4 : *he = -i;  *ke = -h;  *le = l;   return;
+		case  5 : *he = -k;  *ke = -i;  *le = l;   return;
+		case  6 : *he = k;   *ke = h;   *le = -l;  return;
+		case  7 : *he = h;   *ke = i;   *le = -l;  return;
+		case  8 : *he = i;   *ke = k;   *le = -l;  return;
+		case  9 : *he = -k;  *ke = -h;  *le = -l;  return;
+		case 10 : *he = -h;  *ke = -i;  *le = -l;  return;
+		case 11 : *he = -i;  *ke = -k;  *le = -l;  return;
+		case 12 : *he = -h;  *ke = -k;  *le = -l;  return;
+		case 13 : *he = -i;  *ke = -h;  *le = -l;  return;
+		case 14 : *he = -k;  *ke = -i;  *le = -l;  return;
+		case 15 : *he = h;   *ke = k;   *le = -l;  return;
+		case 16 : *he = i;   *ke = h;   *le = -l;  return;
+		case 17 : *he = k;   *ke = i;   *le = -l;  return;
+		case 18 : *he = -k;  *ke = -h;  *le = l;   return;
+		case 19 : *he = -h;  *ke = -i;  *le = l;   return;
+		case 20 : *he = -i;  *ke = -k;  *le = l;   return;
+		case 21 : *he = k;   *ke = h;   *le = l;   return;
+		case 22 : *he = h;   *ke = i;   *le = l;   return;
+		case 23 : *he = i;   *ke = k;   *le = l;   return;
 		}
 	}
 
-	*he = h;  *ke = k;  *ie = i;  *le = l;
+	/* Fallback for unrecognised groups */
+	*he = h;  *ke = k;  *le = l;
 }
 
 
@@ -100,28 +141,21 @@ 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;
+	int nequiv = num_equivs(h, k, l, sym);
+	int p;
+
+	SYM_DEBUG("------ %i %i %i\n", h, k, l);
+	for ( p=0; p<nequiv; p++ ) {
+		signed int he, ke, le;
+		get_equiv(h, k, l, &he, &ke, &le, sym, p);
+		SYM_DEBUG("%i : %i %i %i\n", p, he, ke, le);
+		if ( strcmp(sym, "1") == 0 ) CHECK_COND(he, ke, le, 1);
+		if ( strcmp(sym, "6") == 0 ) CHECK_COND(he, ke, le, 6);
+		if ( strcmp(sym, "6/m") == 0 ) CHECK_COND(he, ke, le, 6M);
+		if ( strcmp(sym, "6/mmm") == 0 ) CHECK_COND(he, ke, le, 6MMM);
 	}
 
-	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 */
+	SYM_ABORT;  /* Should never reach here */
 
 	ERROR("Unknown point group '%s'\n", sym);
 	abort();