diff options
| -rw-r--r-- | src/symmetry.c | 27 |
1 files changed, 27 insertions, 0 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index db42a855..bb9e966e 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -31,12 +31,20 @@ /* Check if a reflection is in the asymmetric unit cell */ static int check_cond(signed int h, signed int k, signed int l, const char *sym) { + /* Triclinic */ if ( strcmp(sym, "1") == 0 ) return ( 1 ); if ( strcmp(sym, "-1") == 0 ) return ( (l>0) || ( (l==0) && (k>0) ) || ( (l==0) && (k==0) && (h>=0) ) ); + + /* Tetragonal */ + if ( strcmp(sym, "422") == 0 ) + return ( (((h>=0) && (k>0)) || ((h==0) && (k==0))) + && (h>=k) ); + + /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return ( ((h>0) && (k>=0)) || ((h==0) && (k==0)) ); if ( strcmp(sym, "6/m") == 0 ) @@ -65,6 +73,9 @@ int num_general_equivs(const char *sym) if ( strcmp(sym, "1") == 0 ) return 1; if ( strcmp(sym, "-1") == 0 ) return 2; + /* Tetragonal */ + if ( strcmp(sym, "422") == 0 ) return 8; + /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return 6; if ( strcmp(sym, "6/m") == 0 ) return 12; @@ -96,6 +107,19 @@ void get_general_equiv(signed int h, signed int k, signed int l, } } + if ( strcmp(sym, "422") == 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, "6") == 0 ) { switch ( idx ) { case 0 : *he = h; *ke = k; *le = l; return; @@ -251,6 +275,9 @@ const char *get_holohedral(const char *sym) if ( strcmp(sym, "1") == 0 ) return "-1"; if ( strcmp(sym, "-1") == 0 ) return "-1"; + /* Tetragonal */ + if ( strcmp(sym, "422") == 0 ) return "4/mmm"; + /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return "6/mmm"; if ( strcmp(sym, "6/m") == 0 ) return "6/mmm"; |