diff options
| -rw-r--r-- | src/cell_tool.c | 110 |
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"); |