diff options
| -rw-r--r-- | src/symmetry.c | 57 |
1 files changed, 55 insertions, 2 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index 6511d173..ee6aa8ac 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -20,7 +20,6 @@ #include "utils.h" - #ifdef DEBUG #define SYM_DEBUG STATUS #else /* DEBUG */ @@ -39,6 +38,15 @@ static int check_cond(signed int h, signed int k, signed int l, const char *sym) || ( (l==0) && (k>0) ) || ( (l==0) && (k==0) && (h>=0) ) ); + /* Orthorhombic */ + if ( strcmp(sym, "mmm") == 0 ) + return ( (h>=0) && (k>=0) && (l>=0) ); + if ( strcmp(sym, "222") == 0 ) + return ( (h>=0) && (k>0) ) + || ( (h>0) && (k>=0) ) + || ( (h>=0) && (k==0) && (l>=0) ) + || ( (h==0) && (k>=0) && (l>=0) ); + /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return ( (((h>=0) && (k>0)) || ((h==0) && (k==0))) @@ -73,6 +81,10 @@ int num_general_equivs(const char *sym) if ( strcmp(sym, "1") == 0 ) return 1; if ( strcmp(sym, "-1") == 0 ) return 2; + /* Orthorhombic */ + if ( strcmp(sym, "222") == 0 ) return 4; + if ( strcmp(sym, "mmm") == 0 ) return 8; + /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 8; @@ -107,6 +119,28 @@ void get_general_equiv(signed int h, signed int k, signed int l, } } + if ( strcmp(sym, "222") == 0 ) { + switch ( idx ) { + case 0 : *he = h; *ke = k; *le = l; return; + case 1 : *he = -h; *ke = -k; *le = l; return; + case 2 : *he = -h; *ke = k; *le = -l; return; + case 3 : *he = h; *ke = -k; *le = -l; return; + } + } + + if ( strcmp(sym, "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 = -h; *ke = k; *le = -l; return; + case 3 : *he = h; *ke = -k; *le = -l; return; + case 4 : *he = -h; *ke = -k; *le = -l; return; + case 5 : *he = h; *ke = k; *le = -l; return; + case 6 : *he = h; *ke = -k; *le = l; return; + case 7 : *he = -h; *ke = k; *le = l; return; + } + } + if ( strcmp(sym, "422") == 0 ) { switch ( idx ) { case 0 : *he = h; *ke = k; *le = l; return; @@ -275,6 +309,9 @@ const char *get_holohedral(const char *sym) if ( strcmp(sym, "1") == 0 ) return "-1"; if ( strcmp(sym, "-1") == 0 ) return "-1"; + if ( strcmp(sym, "222") == 0 ) return "mmm"; + if ( strcmp(sym, "mmm") == 0 ) return "mmm"; + /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return "4/mmm"; @@ -441,6 +478,10 @@ int is_polyhedral(const char *sym) if ( strcmp(sym, "1") == 0 ) return 0; if ( strcmp(sym, "-1") == 0 ) return 0; + /* Orthorhombic */ + if ( strcmp(sym, "222") == 0 ) return 0; + if ( strcmp(sym, "mmm") == 0 ) return 0; + /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 0; @@ -462,7 +503,11 @@ int rotational_order(const char *sym) { /* Triclinic */ if ( strcmp(sym, "1") == 0 ) return 1; - if ( strcmp(sym, "-1") == 0 ) return 2 ; + if ( strcmp(sym, "-1") == 0 ) return 2; + + /* Orthorhombic */ + if ( strcmp(sym, "222") == 0 ) return 2; + if ( strcmp(sym, "mmm") == 0 ) return 2; /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 4; @@ -485,6 +530,10 @@ int has_perpendicular_mirror(const char *sym) if ( strcmp(sym, "1") == 0 ) return 0; if ( strcmp(sym, "-1") == 0 ) return 0; + /* Orthorhombic */ + if ( strcmp(sym, "222") == 0 ) return 0; + if ( strcmp(sym, "mmm") == 0 ) return 1; + /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 0; @@ -506,6 +555,10 @@ int has_bisecting_mirror_or_diad(const char *sym) if ( strcmp(sym, "1") == 0 ) return 0; if ( strcmp(sym, "-1") == 0 ) return 0; + /* Orthorhombic */ + if ( strcmp(sym, "222") == 0 ) return 1; + if ( strcmp(sym, "mmm") == 0 ) return 1; + /* Tetragonal */ if ( strcmp(sym, "422") == 0 ) return 0; |