diff options
| author | Thomas White <taw@physics.org> | 2010-07-07 13:40:19 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:26:53 +0100 |
| commit | 9b0820345e2afdabefee38a7212b9edf8c464d56 (patch) | |
| tree | 4a860b95a369a8af867eeb31b98b461058a8aa01 /src | |
| parent | d63f622ba7178d7d46c4718cb7bf5cd5eb6fa57b (diff) | |
Add point group "-1"
Diffstat (limited to 'src')
| -rw-r--r-- | src/symmetry.c | 14 |
1 files changed, 14 insertions, 0 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index 921041d4..ee8ead3c 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -33,6 +33,8 @@ static int check_cond(signed int h, signed int k, signed int l, const char *sym) { if ( strcmp(sym, "1") == 0 ) return ( 1 ); + if ( strcmp(sym, "-1") == 0 ) + return ( 1 ); if ( strcmp(sym, "6") == 0 ) return ( ((h>0) && (k>=0)) || ((h==0) && (k==0)) ); if ( strcmp(sym, "6/m") == 0 ) @@ -57,8 +59,13 @@ static int check_cond(signed int h, signed int k, signed int l, const char *sym) int num_equivs(signed int h, signed int k, signed int l, const char *sym) { + /* 000 is always unique */ + if ( (h==0) && (k==0) && (l==0) ) return 1; + if ( strcmp(sym, "1") == 0 ) return 1; + if ( strcmp(sym, "-1") == 0 ) return 2; + if ( strcmp(sym, "6") == 0 ) { if ( (h==0) && (k==0) ) return 2; /* a */ return 6; /* b */ @@ -96,6 +103,13 @@ void get_equiv(signed int h, signed int k, signed int l, *he = h; *ke = k; *le = l; return; } + if ( strcmp(sym, "-1") == 0 ) { + switch ( idx ) { + case 0 : *he = h; *ke = k; *le = l; return; + case 1 : *he = -h; *ke = -k; *le = -l; return; + } + } + if ( strcmp(sym, "6") == 0 ) { /* a */ if ( (h==0) && (k==0) ) { |