aboutsummaryrefslogtreecommitdiff
path: root/src
diff options
context:
space:
mode:
authorThomas White <taw@physics.org>2011-07-22 15:53:06 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:34 +0100
commit522af8692498ad05a2daa6eae2b1e399b8bf30eb (patch)
treec953addefb68090ab47a6d4acefa3a270d0c0507 /src
parenta5a7debcccd5c52cc8f96ff516292482a80ad6ba (diff)
Add all remaining point groups
Diffstat (limited to 'src')
-rw-r--r--src/symmetry.c455
-rw-r--r--src/symmetry.h1
2 files changed, 419 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;
diff --git a/src/symmetry.h b/src/symmetry.h
index 4ecf11a4..ef6b794e 100644
--- a/src/symmetry.h
+++ b/src/symmetry.h
@@ -50,5 +50,6 @@ extern void get_equiv(const SymOpList *ops, const SymOpMask *m, int idx,
extern int is_centrosymmetric(const SymOpList *s);
extern SymOpList *get_twins(const SymOpList *source, const SymOpList *target);
+extern void describe_symmetry(const SymOpList *s);
#endif /* SYMMETRY_H */