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-rw-r--r--src/cell_tool.c110
1 files changed, 110 insertions, 0 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c
index 3e638179..1403b394 100644
--- a/src/cell_tool.c
+++ b/src/cell_tool.c
@@ -96,6 +96,115 @@ static int cells_are_similar(UnitCell *cell1, UnitCell *cell2, float *tols)
}
+struct sortmerefl {
+ signed int h;
+ signed int k;
+ signed int l;
+ double resolution;
+ int multi;
+};
+
+
+static int cmpres(const void *av, const void *bv)
+{
+ const struct sortmerefl *a = av;
+ const struct sortmerefl *b = bv;
+ return a->resolution > b->resolution;
+}
+
+
+static int all_rings(UnitCell *cell, SymOpList *sym)
+{
+ double ax, ay, az;
+ double bx, by, bz;
+ double cx, cy, cz;
+ int hmax, kmax, lmax;
+ double mres;
+ signed int h, k, l;
+ RefList *list;
+ int i, n;
+ RefListIterator *iter;
+ Reflection *refl;
+ struct sortmerefl *sortus;
+ double highres = 2.0; /* Angstroms */
+
+ mres = 1.0/(highres*1e-10);
+ cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
+ hmax = mres * modulus(ax, ay, az);
+ kmax = mres * modulus(bx, by, bz);
+ lmax = mres * modulus(cx, cy, cz);
+ list = reflist_new();
+ for ( h=-hmax; h<=hmax; h++ ) {
+ for ( k=-kmax; k<=kmax; k++ ) {
+ for ( l=-lmax; l<=lmax; l++ ) {
+
+ signed int ha, ka, la;
+
+ if ( forbidden_reflection(cell, h, k, l) ) continue;
+ if ( 2.0*resolution(cell, h, k, l) > mres ) continue;
+
+ if ( sym != NULL ) {
+
+ Reflection *refl;
+
+ get_asymm(sym, h, k, l, &ha, &ka, &la);
+ refl = find_refl(list, ha, ka, la);
+ if ( refl == NULL ) {
+ refl = add_refl(list, ha, ka, la);
+ set_redundancy(refl, 1);
+ } else {
+ set_redundancy(refl, get_redundancy(refl)+1);
+ }
+
+ } else {
+ Reflection *refl;
+ refl = add_refl(list, h, k, l);
+ set_redundancy(refl, 1);
+ }
+
+ }
+ }
+ }
+
+ n = num_reflections(list);
+ sortus = malloc(n*sizeof(struct sortmerefl));
+
+ i = 0;
+ for ( refl = first_refl(list, &iter);
+ refl != NULL;
+ refl = next_refl(refl, iter) )
+ {
+ signed int h, k, l;
+
+ get_indices(refl, &h, &k, &l);
+
+ sortus[i].h = h;
+ sortus[i].k = k;
+ sortus[i].l = l;
+ sortus[i].resolution = 2.0*resolution(cell, h, k, l); /* one over d */
+ sortus[i].multi = get_redundancy(refl);
+ i++;
+
+ }
+
+ qsort(sortus, n, sizeof(struct sortmerefl), cmpres);
+
+ STATUS("\nAll powder rings up to %f Ångstrøms.\n", highres);
+ STATUS("Note that screw axis or glide plane absences are not "
+ "omitted from this list.\n");
+ STATUS("\n d (Å) 1/d (m^-1) h k l multiplicity\n");
+ STATUS("------------------------------------------------------\n");
+ for ( i=0; i<n; i++ ) {
+ printf("%10.3f %10.3e %4i %4i %4i m = %i\n",
+ 1e10/sortus[i].resolution, sortus[i].resolution,
+ sortus[i].h, sortus[i].k, sortus[i].l,
+ sortus[i].multi);
+ }
+
+ return 0;
+}
+
+
static int find_ambi(UnitCell *cell, SymOpList *sym, float *tols)
{
SymOpList *amb;
@@ -336,6 +445,7 @@ int main(int argc, char *argv[])
if ( mode == CT_FINDAMBI ) return find_ambi(cell, sym, tols);
if ( mode == CT_UNCENTER ) return uncenter(cell, out_file);
+ if ( mode == CT_RINGS ) return all_rings(cell, sym);
/* FIXME: Everything else */
ERROR("Sorry, this mode of operation is not yet implemented.\n");