diff options
Diffstat (limited to 'src/symmetry.c')
| -rw-r--r-- | src/symmetry.c | 455 |
1 files changed, 418 insertions, 37 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index 6c290756..2d70edb1 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -336,8 +336,8 @@ static SymOpList *make_1() static SymOpList *make_2m() { SymOpList *new = new_symoplist(); - add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 */ - add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */ + add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m -| k */ new->name = strdup("2/m"); return expand_ops(new); } @@ -346,7 +346,7 @@ static SymOpList *make_2m() static SymOpList *make_2() { SymOpList *new = new_symoplist(); - add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */ new->name = strdup("2"); return expand_ops(new); } @@ -355,7 +355,7 @@ static SymOpList *make_2() static SymOpList *make_m() { SymOpList *new = new_symoplist(); - add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m */ + add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m -| k */ new->name = strdup("m"); return expand_ops(new); } @@ -366,9 +366,9 @@ static SymOpList *make_m() static SymOpList *make_mmm() { SymOpList *new = new_symoplist(); - add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 */ - add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 */ - add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */ + add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m -| k */ new->name = strdup("mmm"); return expand_ops(new); } @@ -377,8 +377,8 @@ static SymOpList *make_mmm() static SymOpList *make_222() { SymOpList *new = new_symoplist(); - add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 */ - add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */ new->name = strdup("222"); return expand_ops(new); } @@ -387,8 +387,8 @@ static SymOpList *make_222() static SymOpList *make_mm2() { SymOpList *new = new_symoplist(); - add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 */ - add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 // l */ + add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m -| k */ new->name = strdup("mm2"); return expand_ops(new); } @@ -398,98 +398,358 @@ static SymOpList *make_mm2() static SymOpList *make_4m() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */ + add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* m -| l */ + new->name = strdup("4/m"); + return expand_ops(new); } static SymOpList *make_4() { SymOpList *new = new_symoplist(); - add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 */ + add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */ new->name = strdup("4"); return expand_ops(new); } +static SymOpList *make_4mm() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,1), 2); /* m -| l */ + new->name = strdup("4mmm"); + return expand_ops(new); +} + + +static SymOpList *make_422() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */ + new->name = strdup("422"); + return expand_ops(new); +} + + static SymOpList *make_4bar() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,1,0,0), v(-1,0,0,0), v(0,0,0,-1), 4); /* -4 // l */ + new->name = strdup("-4"); + return expand_ops(new); +} + + +static SymOpList *make_4bar2m() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,1,0,0), v(-1,0,0,0), v(0,0,0,-1), 4); /* -4 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */ + new->name = strdup("-42m"); + return expand_ops(new); +} + + +static SymOpList *make_4barm2() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,1,0,0), v(-1,0,0,0), v(0,0,0,-1), 4); /* -4 // l */ + add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,-1), 2); /* 2 // h+k */ + new->name = strdup("-4m2"); + return expand_ops(new); } static SymOpList *make_4mmm() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,1), 2); /* m -| k */ + add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* m -| l */ + new->name = strdup("4/mmm"); + return expand_ops(new); } -static SymOpList *make_422() +/************************** Trigonal (Rhombohedral) ***************************/ + +static SymOpList *make_3_R() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* 3 // h+k+l */ + new->name = strdup("3_R"); + return expand_ops(new); } -static SymOpList *make_4bar2m() +static SymOpList *make_3bar_R() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* -3 // h+k+l */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ + new->name = strdup("-3_R"); + return expand_ops(new); } -static SymOpList *make_4mm() +static SymOpList *make_32_R() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* 3 // h+k+l */ + add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,-1), 2); /* 2 -| 3 */ + new->name = strdup("32_R"); + return expand_ops(new); } -/******************************** Rhombohedral ********************************/ +static SymOpList *make_3m_R() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* 3 // h+k+l */ + add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 2); /* m */ + new->name = strdup("3m_R"); + return expand_ops(new); +} -/********************************** Hexgonal **********************************/ +static SymOpList *make_3barm_R() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* -3 // h+k+l */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ + add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 2); /* m */ + new->name = strdup("-3m_R"); + return expand_ops(new); +} -static SymOpList *make_6m() + +/*************************** Trigonal (Hexagonal) *****************************/ + +static SymOpList *make_3_H() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */ + new->name = strdup("3_H"); + return expand_ops(new); +} + + +static SymOpList *make_3bar_H() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ + new->name = strdup("-3_H"); + return expand_ops(new); +} + + +static SymOpList *make_321_H() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */ + add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,-1), 2); /* 2 // h */ + new->name = strdup("321_H"); + return expand_ops(new); } +static SymOpList *make_312_H() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */ + add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,-1), 2); /* 2 // h+k */ + new->name = strdup("312_H"); + return expand_ops(new); +} + + +static SymOpList *make_3m1_H() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */ + add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,1), 2); /* m -| i */ + new->name = strdup("3m1_H"); + return expand_ops(new); +} + + +static SymOpList *make_31m_H() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */ + add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 2); /* m -| (k+i) */ + new->name = strdup("31m_H"); + return expand_ops(new); +} + + +static SymOpList *make_3barm1_H() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ + add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,-1), 2); /* 2 // h */ + new->name = strdup("-3m1_H"); + return expand_ops(new); +} + + +static SymOpList *make_3bar1m_H() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ + add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,-1), 2); /* 2 // h+k */ + new->name = strdup("-31m_H"); + return expand_ops(new); +} + + +/********************************** Hexgonal **********************************/ + static SymOpList *make_6() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,-1,0), v(-1,0,0,0), v(0,0,0,1), 6); /* 6 // l */ + new->name = strdup("6"); + return expand_ops(new); } static SymOpList *make_6bar() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,-1), 6); /* -6 // l */ + new->name = strdup("-6"); + return expand_ops(new); } -static SymOpList *make_6mmm() +static SymOpList *make_6m() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,-1,0), v(-1,0,0,0), v(0,0,0,1), 6); /* 6 // l */ + add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* m -| l */ + new->name = strdup("6/m"); + return expand_ops(new); } static SymOpList *make_622() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,-1,0), v(-1,0,0,0), v(0,0,0,1), 6); /* 6 // l */ + add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,-1), 2); /* 2 // h */ + new->name = strdup("622"); + return expand_ops(new); +} + + +static SymOpList *make_6mm() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,-1,0), v(-1,0,0,0), v(0,0,0,1), 6); /* 6 // l */ + add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,1), 2); /* m -| i */ + new->name = strdup("6mm"); + return expand_ops(new); +} + + +static SymOpList *make_6barm2() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,-1), 6); /* -6 // l */ + add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,1), 2); /* m -| i */ + new->name = strdup("-6m2"); + return expand_ops(new); } static SymOpList *make_6bar2m() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,-1), 6); /* -6 // l */ + add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 2); /* m -| (k+i) */ + new->name = strdup("-62m"); + return expand_ops(new); } -static SymOpList *make_6mm() +static SymOpList *make_6mmm() { - return NULL; + SymOpList *new = new_symoplist(); + add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,-1), 6); /* -6 // l */ + add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,1), 2); /* m -| i */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ + new->name = strdup("6/mmm"); + return expand_ops(new); } /************************************ Cubic ***********************************/ +static SymOpList *make_23() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2// l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2// k */ + add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3// h+k+l */ + new->name = strdup("23"); + return expand_ops(new); +} + + +static SymOpList *make_m3bar() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2// l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2// k */ + add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3// h+k+l */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ + new->name = strdup("m-3"); + return expand_ops(new); +} + + +static SymOpList *make_432() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2);/* 2 // k */ + add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3 // h+k+l */ + new->name = strdup("432"); + return expand_ops(new); +} + + +static SymOpList *make_4bar3m() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,1,0,0), v(-1,0,0,0), v(0,0,0,-1), 4); /* -4 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2);/* 2 // k */ + add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3 // h+k+l */ + new->name = strdup("-43m"); + return expand_ops(new); +} + + +static SymOpList *make_m3barm() +{ + SymOpList *new = new_symoplist(); + add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */ + add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2);/* 2 // k */ + add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3 // h+k+l */ + add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */ + new->name = strdup("m-3m"); + return expand_ops(new); +} + + SymOpList *get_pointgroup(const char *sym) { /* Triclinic */ @@ -509,21 +769,47 @@ SymOpList *get_pointgroup(const char *sym) /* Tetragonal */ if ( strcmp(sym, "4/m") == 0 ) return make_4m(); if ( strcmp(sym, "4") == 0 ) return make_4(); - if ( strcmp(sym, "4bar") == 0 ) return make_4bar(); + if ( strcmp(sym, "-4") == 0 ) return make_4bar(); if ( strcmp(sym, "4/mmm") == 0 ) return make_4mmm(); if ( strcmp(sym, "422") == 0 ) return make_422(); - if ( strcmp(sym, "4bar2m") == 0 ) return make_4bar2m(); + if ( strcmp(sym, "-42m") == 0 ) return make_4bar2m(); + if ( strcmp(sym, "-4m2") == 0 ) return make_4barm2(); if ( strcmp(sym, "4mm") == 0 ) return make_4mm(); + /* Trigonal (rhombohedral) */ + if ( strcmp(sym, "3_R") == 0 ) return make_3_R(); + if ( strcmp(sym, "-3_R") == 0 ) return make_3bar_R(); + if ( strcmp(sym, "32_R") == 0 ) return make_32_R(); + if ( strcmp(sym, "3m_R") == 0 ) return make_3m_R(); + if ( strcmp(sym, "-3m_R") == 0 ) return make_3barm_R(); + + /* Trigonal (hexagonal) */ + if ( strcmp(sym, "3_H") == 0 ) return make_3_H(); + if ( strcmp(sym, "-3_H") == 0 ) return make_3bar_H(); + if ( strcmp(sym, "321_H") == 0 ) return make_321_H(); + if ( strcmp(sym, "312_H") == 0 ) return make_312_H(); + if ( strcmp(sym, "3m1_H") == 0 ) return make_3m1_H(); + if ( strcmp(sym, "31m_H") == 0 ) return make_31m_H(); + if ( strcmp(sym, "-3m1_H") == 0 ) return make_3barm1_H(); + if ( strcmp(sym, "-31m_H") == 0 ) return make_3bar1m_H(); + /* Hexagonal */ if ( strcmp(sym, "6/m") == 0 ) return make_6m(); if ( strcmp(sym, "6") == 0 ) return make_6(); - if ( strcmp(sym, "6bar") == 0 ) return make_6bar(); + if ( strcmp(sym, "-6") == 0 ) return make_6bar(); if ( strcmp(sym, "6/mmm") == 0 ) return make_6mmm(); if ( strcmp(sym, "622") == 0 ) return make_622(); - if ( strcmp(sym, "6bar2m") == 0 ) return make_6bar2m(); + if ( strcmp(sym, "-62m") == 0 ) return make_6bar2m(); + if ( strcmp(sym, "-6m2") == 0 ) return make_6barm2(); if ( strcmp(sym, "6mm") == 0 ) return make_6mm(); + /* Cubic */ + if ( strcmp(sym, "23") == 0 ) return make_23(); + if ( strcmp(sym, "m-3") == 0 ) return make_m3bar(); + if ( strcmp(sym, "432") == 0 ) return make_432(); + if ( strcmp(sym, "-432") == 0 ) return make_4bar3m(); + if ( strcmp(sym, "m-3m") == 0 ) return make_m3barm(); + ERROR("Unknown point group '%s'\n", sym); return NULL; } @@ -721,6 +1007,101 @@ SymOpList *get_twins(const SymOpList *source, const SymOpList *target) } +static void add_chars(char *t, const char *s, int max_len) +{ + char *tmp; + + tmp = strdup(t); + + snprintf(t, max_len, "%s%s", tmp, s); + free(tmp); +} + + +static char *get_matrix_name(signed int *v) +{ + char *text; + const int max_len = 9; + int i; + int printed = 0; + + text = malloc(max_len+1); + text[0] = '\0'; + + for ( i=0; i<3; i++ ) { + + if ( v[i] == 0 ) continue; + + if ( (i==0) && (v[0]==v[1]) ) { + if ( v[i]>0 ) add_chars(text, "-", max_len); + add_chars(text, "i", max_len); + v[1] -= v[0]; + continue; + } + + if ( printed ) add_chars(text, "+", max_len); + + if ( v[i]<0 ) add_chars(text, "-", max_len); + + if ( abs(v[i])>1 ) { + char num[3]; + snprintf(num, 2, "%i", abs(v[i])); + add_chars(text, num, max_len); + } + + switch ( i ) + { + case 0 : add_chars(text, "h", max_len); break; + case 1 : add_chars(text, "k", max_len); break; + case 2 : add_chars(text, "l", max_len); break; + default : add_chars(text, "X", max_len); break; + } + + printed = 1; + + } + + return text; +} + + +static char *name_equiv(const struct sym_op *op) +{ + char *h, *k, *l; + char *name; + + h = get_matrix_name(op->h); + k = get_matrix_name(op->k); + l = get_matrix_name(op->l); + name = malloc(32); + + snprintf(name, 31, "%s%s%s", h, k, l); + free(h); + free(k); + free(l); + + return name; +} + + +void describe_symmetry(const SymOpList *s) +{ + int i, n; + + n = num_equivs(s, NULL); + + STATUS("%10s :", symmetry_name(s)); + + for ( i=0; i<n; i++ ) { + char *name = name_equiv(&s->ops[i]); + STATUS(" %6s", name); + free(name); + if ( (i!=0) && (i%8==0) ) STATUS("\n%10s ", ""); + } + STATUS("\n"); +} + + const char *symmetry_name(const SymOpList *ops) { return ops->name; |