diff options
| -rw-r--r-- | src/symmetry.c | 87 | ||||
| -rw-r--r-- | src/symmetry.h | 5 | ||||
| -rw-r--r-- | src/templates.c | 25 |
3 files changed, 117 insertions, 0 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index bb9e966e..6611e617 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -431,3 +431,90 @@ int find_unique_equiv(ReflItemList *items, signed int h, signed int k, return found; } + + +/* Returns true if the point group is 23, m-3, 432, -43m or m-3m + * (i.e. T, Th, O, Td or Oh) */ +int is_polyhedral(const char *sym) +{ + /* Triclinic */ + if ( strcmp(sym, "1") == 0 ) return 0; + if ( strcmp(sym, "-1") == 0 ) return 0; + + /* Tetragonal */ + if ( strcmp(sym, "422") == 0 ) return 0; + + /* Hexagonal */ + if ( strcmp(sym, "6") == 0 ) return 0; + if ( strcmp(sym, "6/m") == 0 ) return 0; + if ( strcmp(sym, "6/mmm") == 0 ) return 0; + + /* TODO: Add more groups here */ + + ERROR("Don't know if '%s' is polyhedral or not.\n", sym); + abort(); +} + + +/* Returns the order of the highest axis of proper or improper rotation */ +int rotational_order(const char *sym) +{ + /* Triclinic */ + if ( strcmp(sym, "1") == 0 ) return 1; + if ( strcmp(sym, "-1") == 0 ) return 2 ; + + /* Tetragonal */ + if ( strcmp(sym, "422") == 0 ) return 4; + + /* Hexagonal */ + if ( strcmp(sym, "6") == 0 ) return 6; + if ( strcmp(sym, "6/m") == 0 ) return 6; + if ( strcmp(sym, "6/mmm") == 0 ) return 6; + + /* TODO: Add more groups here */ + + ERROR("Couldn't find rotational order for '%s'.\n", sym); + abort(); +} + + +int has_perpendicular_mirror(const char *sym) +{ + /* Triclinic */ + if ( strcmp(sym, "1") == 0 ) return 0; + if ( strcmp(sym, "-1") == 0 ) return 0; + + /* Tetragonal */ + if ( strcmp(sym, "422") == 0 ) return 0; + + /* Hexagonal */ + if ( strcmp(sym, "6") == 0 ) return 0; + if ( strcmp(sym, "6/m") == 0 ) return 1; + if ( strcmp(sym, "6/mmm") == 0 ) return 1; + + /* TODO: Add more groups here */ + + ERROR("Couldn't find mirror definition for '%s'.\n", sym); + abort(); +} + + +int has_bisecting_mirror_or_diad(const char *sym) +{ + /* Triclinic */ + if ( strcmp(sym, "1") == 0 ) return 0; + if ( strcmp(sym, "-1") == 0 ) return 0; + + /* Tetragonal */ + if ( strcmp(sym, "422") == 0 ) return 0; + + /* Hexagonal */ + if ( strcmp(sym, "6") == 0 ) return 0; + if ( strcmp(sym, "6/m") == 0 ) return 1; + if ( strcmp(sym, "6/mmm") == 0 ) return 1; + + /* TODO: Add more groups here */ + + ERROR("Couldn't find mirror definition for '%s'.\n", sym); + abort(); +} diff --git a/src/symmetry.h b/src/symmetry.h index bb4ffa60..c338da49 100644 --- a/src/symmetry.h +++ b/src/symmetry.h @@ -44,5 +44,10 @@ extern int find_unique_equiv(ReflItemList *items, signed int h, signed int k, signed int l, const char *mero, signed int *hu, signed int *ku, signed int *lu); +/* Properties of point groups */ +extern int is_polyhedral(const char *sym); +extern int rotational_order(const char *sym); +extern int has_perpendicular_mirror(const char *sym); +extern int has_bisecting_mirror_or_diad(const char *sym); #endif /* SYMMETRY_H */ diff --git a/src/templates.c b/src/templates.c index db28b9b9..98182bbe 100644 --- a/src/templates.c +++ b/src/templates.c @@ -16,6 +16,8 @@ #include "index.h" #include "index-priv.h" +#include "symmetry.h" +#include "utils.h" /* Private data for template indexing */ @@ -25,13 +27,36 @@ struct _indexingprivate_template }; +/* Generate templates for the given cell using a representative image */ IndexingPrivate *generate_templates(UnitCell *cell, const char *filename) { struct _indexingprivate_template *priv; + const char *holo; + double omega_max, phi_max; priv = calloc(1, sizeof(struct _indexingprivate_template)); priv->base.indm = INDEXING_TEMPLATE; + /* We can only distinguish orientations within the holohedral cell */ + holo = get_holohedral(cell_get_pointgroup(cell)); + STATUS("%s\n", holo); + + /* These define the orientation in space */ + if ( is_polyhedral(holo) ) { + ERROR("WARNING: Holohedral point group is polyhedral.\n"); + ERROR("This means I can't properly determine the orientation"); + ERROR(" ranges for template matching. Expect trouble.\n"); + } + omega_max = 2.0*M_PI / rotational_order(holo); + if ( has_bisecting_mirror_or_diad(holo) ) omega_max /= 2.0; + phi_max = M_PI; + if ( has_perpendicular_mirror(holo) ) phi_max /= 2.0; + + /* One more axis would define the rotation in the plane of the image */ + + STATUS("Orientation ranges: %5.0f -> %5.0f, %5.0f -> %5.0f deg.\n", + 0.0, rad2deg(omega_max), 0.0, rad2deg(phi_max)); + return (struct _indexingprivate *)priv; } |