diff options
| author | Thomas White <taw@physics.org> | 2010-11-11 17:36:48 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:05 +0100 |
| commit | 74cfb2b2bf47bbdf15b694b62399811ad641e2b1 (patch) | |
| tree | ec1a54cbaece002d6cb141fad970ffedb6fea82e /src/templates.c | |
| parent | 30012bfefa8c388c86b1fe0078fc3665798cfcc8 (diff) | |
process_hkl: Take input ("apparent") symmetry on command line
Diffstat (limited to 'src/templates.c')
| -rw-r--r-- | src/templates.c | 17 |
1 files changed, 8 insertions, 9 deletions
diff --git a/src/templates.c b/src/templates.c index 4f47c572..4bd85a76 100644 --- a/src/templates.c +++ b/src/templates.c @@ -113,7 +113,7 @@ IndexingPrivate *generate_templates(UnitCell *cell, const char *filename, double nominal_photon_energy) { struct _indexingprivate_template *priv; - const char *holo; + const char *sym; double omega_max, phi_max; int n_templates; const double omega_step = deg2rad(0.5); @@ -137,24 +137,23 @@ IndexingPrivate *generate_templates(UnitCell *cell, const char *filename, 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)); + sym = cell_get_pointgroup(cell); /* These define the orientation in space */ - if ( is_polyhedral(holo) ) { - ERROR("WARNING: Holohedral point group is polyhedral.\n"); + if ( is_polyhedral(sym) ) { + ERROR("WARNING: 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; + omega_max = 2.0*M_PI / rotational_order(sym); + if ( has_bisecting_mirror_or_diad(sym) ) omega_max /= 2.0; phi_max = M_PI; - if ( has_perpendicular_mirror(holo) ) phi_max /= 2.0; + if ( has_perpendicular_mirror(sym) ) phi_max /= 2.0; /* One more axis would define the rotation in the plane of the image */ STATUS("Orientation ranges in %s: %.0f-%.0f, %.0f-%.0f deg.\n", - holo, 0.0, rad2deg(omega_max), 0.0, rad2deg(phi_max)); + sym, 0.0, rad2deg(omega_max), 0.0, rad2deg(phi_max)); n_templates = (omega_max * phi_max)/(omega_step * phi_step); STATUS("%i templates to be calculated.\n", n_templates); |