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James.Hester
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Oct 30, 2023
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# Test combinations of data and dictionaries | ||
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prepare_dd() = begin | ||
t = DDLm_Dictionary(joinpath(@__PATH__,"cif_core.dic")) | ||
n = first(Cif(joinpath(@__PATH__,"nick1.cif"))).second | ||
return t,n | ||
end | ||
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is_looped(b, n) = any(x -> n in x, CrystalInfoFramework.get_loop_names(b)) | ||
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@testset "Data with dictionaries" begin | ||
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# Check simple utilities | ||
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t, n = prepare_dd() | ||
@test has_category(n, "cell", t) | ||
@test !has_category(n,"geom_angle", t) | ||
ln = CrystalInfoFramework.get_loop_names(n, "refln", t) | ||
@test setdiff(ln, ["_refln.index_h", | ||
"_refln.index_k", | ||
"_refln.index_l", | ||
"_refln.f_meas", | ||
"_refln.f_calc"]) == [] | ||
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# Check that we can loop set items | ||
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@test !is_looped(n, "_cell.length_a") | ||
make_set_loops!(n, t) | ||
@test is_looped(n, "_cell.length_a") | ||
l = get_loop(n, "_cell.length_a") | ||
@test "_cell.volume" in names(l) | ||
@test count_rows(n, "cell", t) == 1 | ||
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# Add missing keys | ||
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n["_diffrn.id"] = ["xyz"] | ||
add_child_keys!(n, "_diffrn.id", t) | ||
@test n["_cell.diffrn_id"] == ["xyz"] | ||
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end | ||
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@testset "Merging blocks" begin | ||
t = DDLm_Dictionary(joinpath(@__PATH__,"cif_core.dic")) | ||
n = Cif(joinpath(@__PATH__,"nick1_mergeable.cif")) | ||
println("About to merge blocks") | ||
merge_blocks!(n,t) | ||
f = first(n).second | ||
@test length(f["_diffrn_radiation.type"]) == 2 | ||
@test length(f["_reflns.apply_dispersion_to_fcalc"]) == 1 | ||
@test haskey(f,"_atom_site.diffrn_id") | ||
@test length(unique(f["_atom_site.diffrn_id"])) == 2 | ||
dids = f["_diffrn.id"] | ||
@test length(setdiff(unique(f["_cell.diffrn_id"]),dids)) == 0 | ||
end |