diff options
| author | Thomas White <taw@physics.org> | 2010-11-12 16:45:13 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:05 +0100 |
| commit | 55b16c49424cd61d6a00a167862c390c274c307e (patch) | |
| tree | f60e375efb95f495e0ae7f29c14d3aa4578246e9 /src/symmetry.c | |
| parent | abb67df4b77364b20a64b43ee3e427cacd60e22f (diff) | |
Add more symmetries, update docs about cell settings
Diffstat (limited to 'src/symmetry.c')
| -rw-r--r-- | src/symmetry.c | 14 |
1 files changed, 13 insertions, 1 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index 48194c8c..9153049d 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -52,8 +52,10 @@ static int check_cond(signed int h, signed int k, signed int l, const char *sym) return ( (((h>0) && (k>=0)) || ((h==0) && (k==0))) && (l>=0) && (h>=k) ); /* Like 6/mmm */ if ( strcmp(sym, "422") == 0 ) - return ( (((h>=0) && (k>0)) || ((h==0) && (k==0))) + return ( (((h>0) && (k>=0)) || ((h==0) && (k==0))) && (h>=k) ); + if ( strcmp(sym, "4") == 0 ) + return ( ((h>0) && (k>=0)) || ((h==0) && (k==0)) ); /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) @@ -89,6 +91,7 @@ int num_general_equivs(const char *sym) if ( strcmp(sym, "mmm") == 0 ) return 8; /* Tetragonal */ + if ( strcmp(sym, "4") == 0 ) return 4; if ( strcmp(sym, "422") == 0 ) return 8; if ( strcmp(sym, "4/mmm") == 0 ) return 16; @@ -145,6 +148,15 @@ void get_general_equiv(signed int h, signed int k, signed int l, } } + if ( strcmp(sym, "4") == 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; + } + } + if ( strcmp(sym, "422") == 0 ) { switch ( idx ) { case 0 : *he = h; *ke = k; *le = l; return; |