Add 4/m (also add missing bits of other groups)

1 files changed, 24 insertions, 0 deletions

diff --git a/src/symmetry.c b/src/symmetry.c
index 9153049d..773437d2 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -54,6 +54,8 @@ static int check_cond(signed int h, signed int k, signed int l, const char *sym)
 	if ( strcmp(sym, "422") == 0 )
 		return ( (((h>0) && (k>=0)) || ((h==0) && (k==0)))
 		         && (h>=k) );
+	if ( strcmp(sym, "4/m") == 0 )
+		return ( (((h>0) && (k>=0)) || ((h==0) && (k==0))) && (l>=0) );
 	if ( strcmp(sym, "4") == 0 )
 		return ( ((h>0) && (k>=0)) || ((h==0) && (k==0)) );
 
@@ -92,6 +94,7 @@ int num_general_equivs(const char *sym)
 
 	/* Tetragonal */
 	if ( strcmp(sym, "4") == 0 ) return 4;
+	if ( strcmp(sym, "4/m") == 0 ) return 8;
 	if ( strcmp(sym, "422") == 0 ) return 8;
 	if ( strcmp(sym, "4/mmm") == 0 ) return 16;
 
@@ -157,6 +160,19 @@ void get_general_equiv(signed int h, signed int k, signed int l,
 		}
 	}
 
+	if ( strcmp(sym, "4/m") == 0 ) {
+		switch ( idx ) {
+		case  0 : *he = h;   *ke = k;   *le = l;  return;
+		case  1 : *he = -h;  *ke = -k;  *le = l;  return;
+		case  2 : *he = -k;  *ke = h;   *le = l;  return;
+		case  3 : *he = k;   *ke = -h;  *le = l;  return;
+		case  4 : *he = -h;  *ke = -k;  *le = -l; return;
+		case  5 : *he = h;   *ke = k;   *le = -l; return;
+		case  6 : *he = k;   *ke = -h;  *le = -l; return;
+		case  7 : *he = -k;  *ke = h;   *le = -l; return;
+		}
+	}
+
 	if ( strcmp(sym, "422") == 0 ) {
 		switch ( idx ) {
 		case  0 : *he = h;   *ke = k;   *le = l;  return;
@@ -498,6 +514,8 @@ int is_polyhedral(const char *sym)
 	if ( strcmp(sym, "mmm") == 0 ) return 0;
 
 	/* Tetragonal */
+	if ( strcmp(sym, "4") == 0 ) return 0;
+	if ( strcmp(sym, "4/m") == 0 ) return 0;
 	if ( strcmp(sym, "422") == 0 ) return 0;
 	if ( strcmp(sym, "4/mmm") == 0 ) return 0;
 
@@ -526,6 +544,8 @@ int rotational_order(const char *sym)
 	if ( strcmp(sym, "mmm") == 0 ) return 2;
 
 	/* Tetragonal */
+	if ( strcmp(sym, "4") == 0 ) return 4;
+	if ( strcmp(sym, "4/m") == 0 ) return 4;
 	if ( strcmp(sym, "422") == 0 ) return 4;
 	if ( strcmp(sym, "4/mmm") == 0 ) return 4;
 
@@ -552,6 +572,8 @@ int has_perpendicular_mirror(const char *sym)
 	if ( strcmp(sym, "mmm") == 0 ) return 1;
 
 	/* Tetragonal */
+	if ( strcmp(sym, "4") == 0 ) return 0;
+	if ( strcmp(sym, "4/m") == 0 ) return 1;
 	if ( strcmp(sym, "422") == 0 ) return 0;
 	if ( strcmp(sym, "4/mmm") == 0 ) return 1;
 
@@ -578,6 +600,8 @@ int has_bisecting_mirror_or_diad(const char *sym)
 	if ( strcmp(sym, "mmm") == 0 ) return 1;
 
 	/* Tetragonal */
+	if ( strcmp(sym, "4") == 0 ) return 0;
+	if ( strcmp(sym, "4/m") == 0 ) return 0;
 	if ( strcmp(sym, "422") == 0 ) return 0;
 	if ( strcmp(sym, "4/mmm") == 0 ) return 1;