diff options
| author | Thomas White <taw@physics.org> | 2010-10-06 17:29:23 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:01 +0100 |
| commit | 9073482e1a252d44cc38360e905d6b17d7f4f279 (patch) | |
| tree | 20428ed94c14119d6c54930bbe85ac741160cb9e /src | |
| parent | 3d80f0d22697a83026580de5580dcdaa865ab048 (diff) | |
Add point group 4/mmm
Diffstat (limited to 'src')
| -rw-r--r-- | src/symmetry.c | 30 |
1 files changed, 30 insertions, 0 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index 582fd1b1..3e9cf5ed 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -48,6 +48,9 @@ static int check_cond(signed int h, signed int k, signed int l, const char *sym) || ( (h==0) && (k>=0) && (l>=0) ); /* Tetragonal */ + if ( strcmp(sym, "4/mmm") == 0 ) + 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))) && (h>=k) ); @@ -87,6 +90,7 @@ int num_general_equivs(const char *sym) /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 8; + if ( strcmp(sym, "4/mmm") == 0 ) return 16; /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return 6; @@ -154,6 +158,27 @@ void get_general_equiv(signed int h, signed int k, signed int l, } } + if ( strcmp(sym, "4/mmm") == 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; + case 8 : *he = -h; *ke = -k; *le = -l; return; + case 9 : *he = h; *ke = k; *le = -l; return; + case 10 : *he = k; *ke = -h; *le = -l; return; + case 11 : *he = -k; *ke = h; *le = -l; return; + case 12 : *he = h; *ke = -k; *le = l; return; + case 13 : *he = -h; *ke = k; *le = l; return; + case 14 : *he = -k; *ke = -h; *le = l; return; + case 15 : *he = k; *ke = h; *le = l; return; + } + } + if ( strcmp(sym, "6") == 0 ) { switch ( idx ) { case 0 : *he = h; *ke = k; *le = l; return; @@ -314,6 +339,7 @@ const char *get_holohedral(const char *sym) /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return "4/mmm"; + if ( strcmp(sym, "4/mmm") == 0 ) return "4/mmm"; /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return "6/mmm"; @@ -486,6 +512,7 @@ int is_polyhedral(const char *sym) /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 0; + if ( strcmp(sym, "4/mmm") == 0 ) return 0; /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return 0; @@ -513,6 +540,7 @@ int rotational_order(const char *sym) /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 4; + if ( strcmp(sym, "4/mmm") == 0 ) return 4; /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return 6; @@ -538,6 +566,7 @@ int has_perpendicular_mirror(const char *sym) /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 0; + if ( strcmp(sym, "4/mmm") == 0 ) return 1; /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return 0; @@ -563,6 +592,7 @@ int has_bisecting_mirror_or_diad(const char *sym) /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 0; + if ( strcmp(sym, "4/mmm") == 0 ) return 1; /* Hexagonal */ if ( strcmp(sym, "6") == 0 ) return 0; |