diff --git a/test/cif/BEXVAD.cif b/test/cif/BEXVAD.cif new file mode 100644 index 0000000..d4157e9 --- /dev/null +++ b/test/cif/BEXVAD.cif @@ -0,0 +1,204 @@ +data_image0 +_cell_length_a 16.8167 +_cell_length_b 14.2636 +_cell_length_c 12.007 +_cell_angle_alpha 90 +_cell_angle_beta 118.469 +_cell_angle_gamma 90 + +_symmetry_space_group_name_H-M "P 1" +_symmetry_int_tables_number 1 + +loop_ + _symmetry_equiv_pos_as_xyz + 'x, y, z' + +loop_ + _atom_site_label + _atom_site_occupancy + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_thermal_displace_type + _atom_site_B_iso_or_equiv + _atom_site_type_symbol + Co1 1.0000 0.40322 0.82699 0.59902 Biso 1.000 Co + O1 1.0000 0.29843 0.90603 0.58580 Biso 1.000 O + O2 1.0000 0.36117 0.00405 0.75010 Biso 1.000 O + C1 1.0000 0.29570 0.97440 0.65030 Biso 1.000 C + C2 1.0000 0.20560 0.02400 0.59840 Biso 1.000 C + C3 1.0000 0.18830 0.08980 0.66880 Biso 1.000 C + H1 1.0000 0.23250 0.10300 0.75350 Biso 1.000 H + C4 1.0000 0.10470 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Biso 1.000 C + C62 1.0000 0.14120 0.99580 0.97420 Biso 1.000 C + H45 1.0000 0.15350 0.04110 0.92640 Biso 1.000 H + O37 1.0000 0.99580 0.93500 0.78930 Biso 1.000 O + C63 1.0000 0.01450 0.98890 0.70560 Biso 1.000 C + H46 1.0000 0.00670 0.05560 0.71310 Biso 1.000 H + H47 1.0000 0.07480 0.97700 0.71730 Biso 1.000 H + H48 1.0000 0.53590 0.03830 0.25280 Biso 1.000 H + H49 1.0000 0.48080 0.06690 0.30460 Biso 1.000 H + Co8 1.0000 0.90322 0.67301 0.09902 Biso 1.000 Co + O38 1.0000 0.79843 0.59397 0.08580 Biso 1.000 O + O39 1.0000 0.86117 0.49595 0.25010 Biso 1.000 O + C64 1.0000 0.79570 0.52560 0.15030 Biso 1.000 C + C65 1.0000 0.70560 0.47600 0.09840 Biso 1.000 C + C66 1.0000 0.68830 0.41020 0.16880 Biso 1.000 C + H50 1.0000 0.73250 0.39700 0.25350 Biso 1.000 H + C67 1.0000 0.60470 0.36310 0.11420 Biso 1.000 C + C68 1.0000 0.57920 0.28970 0.18240 Biso 1.000 C + O40 1.0000 0.62989 0.27325 0.29700 Biso 1.000 O + O41 1.0000 0.50576 0.25230 0.11470 Biso 1.000 O + C69 1.0000 0.54120 0.38320 0.98940 Biso 1.000 C + H51 1.0000 0.48500 0.35100 0.95130 Biso 1.000 H + C70 1.0000 0.55910 0.44910 0.92070 Biso 1.000 C + C71 1.0000 0.64120 0.49580 0.97420 Biso 1.000 C + H52 1.0000 0.65350 0.54110 0.92640 Biso 1.000 H + O42 1.0000 0.49580 0.43500 0.78930 Biso 1.000 O + C72 1.0000 0.51450 0.48890 0.70560 Biso 1.000 C + H53 1.0000 0.50670 0.55560 0.71310 Biso 1.000 H + H54 1.0000 0.57480 0.47700 0.71730 Biso 1.000 H + H55 1.0000 0.03590 0.53830 0.25280 Biso 1.000 H + H56 1.0000 0.98080 0.56690 0.30460 Biso 1.000 H + O43 1.0000 0.50000 0.08600 0.25000 Biso 1.000 O + O44 1.0000 0.00000 0.58600 0.25000 Biso 1.000 O diff --git a/test/cif/c8ce00653a2.cif b/test/cif/c8ce00653a2.cif new file mode 100644 index 0000000..3666fb5 --- /dev/null +++ b/test/cif/c8ce00653a2.cif @@ -0,0 +1,796 @@ +data_image0 +_chemical_formula_structural Cu16H248C328S17N62O46F54 +_chemical_formula_sum "Cu16 H248 C328 S17 N62 O46 F54" +_cell_length_a 17.986 +_cell_length_b 28.576 +_cell_length_c 28.576 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Cu Cu1 1.0 0.00000 0.75000 0.25963 1.0000 + Cu Cu2 1.0 0.50000 0.75000 0.74037 1.0000 + Cu Cu3 1.0 0.25000 0.99037 0.50000 1.0000 + Cu Cu4 1.0 0.75000 0.50963 0.50000 1.0000 + Cu Cu5 1.0 0.50000 0.25000 0.75963 1.0000 + Cu Cu6 1.0 0.00000 0.25000 0.24037 1.0000 + Cu Cu7 1.0 0.75000 0.49037 0.00000 1.0000 + Cu Cu8 1.0 0.25000 0.00963 0.00000 1.0000 + Cu Cu9 1.0 0.00000 0.25000 0.74037 1.0000 + Cu Cu10 1.0 0.50000 0.25000 0.25963 1.0000 + Cu Cu11 1.0 0.25000 0.50963 0.00000 1.0000 + Cu Cu12 1.0 0.75000 0.99037 0.00000 1.0000 + Cu Cu13 1.0 0.50000 0.75000 0.24037 1.0000 + Cu Cu14 1.0 0.00000 0.75000 0.75963 1.0000 + Cu Cu15 1.0 0.25000 0.50963 0.50000 1.0000 + Cu Cu16 1.0 0.25000 0.99037 0.00000 1.0000 + H H1 1.0 0.14850 0.71230 0.28270 1.0000 + H H2 1.0 0.64850 0.78770 0.71730 1.0000 + H H3 1.0 0.39850 0.96730 0.46230 1.0000 + H H4 1.0 0.89850 0.53270 0.53770 1.0000 + H H5 1.0 0.85150 0.78770 0.28270 1.0000 + H H6 1.0 0.35150 0.71230 0.71730 1.0000 + H H7 1.0 0.60150 0.53270 0.46230 1.0000 + H H8 1.0 0.10150 0.96730 0.53770 1.0000 + H H9 1.0 0.64850 0.21230 0.78270 1.0000 + H H10 1.0 0.14850 0.28770 0.21730 1.0000 + H H11 1.0 0.89850 0.46730 0.96230 1.0000 + H H12 1.0 0.39850 0.03270 0.03770 1.0000 + H H13 1.0 0.35150 0.28770 0.78270 1.0000 + H H14 1.0 0.85150 0.21230 0.21730 1.0000 + H H15 1.0 0.10150 0.03270 0.96230 1.0000 + H H16 1.0 0.60150 0.46730 0.03770 1.0000 + H H17 1.0 0.85150 0.28770 0.71730 1.0000 + H H18 1.0 0.35150 0.21230 0.28270 1.0000 + H H19 1.0 0.10150 0.53270 0.03770 1.0000 + H H20 1.0 0.60150 0.96730 0.96230 1.0000 + H H21 1.0 0.14850 0.21230 0.71730 1.0000 + H H22 1.0 0.64850 0.28770 0.28270 1.0000 + H H23 1.0 0.89850 0.96730 0.03770 1.0000 + H H24 1.0 0.39850 0.53270 0.96230 1.0000 + H H25 1.0 0.35150 0.78770 0.21730 1.0000 + H H26 1.0 0.85150 0.71230 0.78270 1.0000 + H H27 1.0 0.10150 0.53270 0.53770 1.0000 + H H28 1.0 0.10150 0.96730 0.96230 1.0000 + H H29 1.0 0.64850 0.71230 0.21730 1.0000 + H H30 1.0 0.14850 0.78770 0.78270 1.0000 + H H31 1.0 0.39850 0.96730 0.53770 1.0000 + H H32 1.0 0.20190 0.65750 0.33180 1.0000 + H H33 1.0 0.70190 0.84250 0.66820 1.0000 + H H34 1.0 0.45190 0.91820 0.40750 1.0000 + H H35 1.0 0.95190 0.58180 0.59250 1.0000 + H H36 1.0 0.79810 0.84250 0.33180 1.0000 + H H37 1.0 0.29810 0.65750 0.66820 1.0000 + H H38 1.0 0.54810 0.58180 0.40750 1.0000 + H H39 1.0 0.04810 0.91820 0.59250 1.0000 + H H40 1.0 0.70190 0.15750 0.83180 1.0000 + H H41 1.0 0.20190 0.34250 0.16820 1.0000 + H H42 1.0 0.95190 0.41820 0.90750 1.0000 + H H43 1.0 0.45190 0.08180 0.09250 1.0000 + H H44 1.0 0.29810 0.34250 0.83180 1.0000 + H H45 1.0 0.79810 0.15750 0.16820 1.0000 + H H46 1.0 0.04810 0.08180 0.90750 1.0000 + H H47 1.0 0.54810 0.41820 0.09250 1.0000 + H H48 1.0 0.79810 0.34250 0.66820 1.0000 + H H49 1.0 0.29810 0.15750 0.33180 1.0000 + H H50 1.0 0.04810 0.58180 0.09250 1.0000 + H H51 1.0 0.54810 0.91820 0.90750 1.0000 + H H52 1.0 0.20190 0.15750 0.66820 1.0000 + H H53 1.0 0.70190 0.34250 0.33180 1.0000 + H H54 1.0 0.95190 0.91820 0.09250 1.0000 + H H55 1.0 0.45190 0.58180 0.90750 1.0000 + H H56 1.0 0.29810 0.84250 0.16820 1.0000 + H H57 1.0 0.79810 0.65750 0.83180 1.0000 + H H58 1.0 0.04810 0.58180 0.59250 1.0000 + H H59 1.0 0.04810 0.91820 0.90750 1.0000 + H H60 1.0 0.70190 0.65750 0.16820 1.0000 + H H61 1.0 0.20190 0.84250 0.83180 1.0000 + H H62 1.0 0.45190 0.91820 0.59250 1.0000 + H H63 1.0 0.00340 0.64140 0.39550 1.0000 + H H64 1.0 0.50340 0.85860 0.60450 1.0000 + H H65 1.0 0.25340 0.85450 0.39140 1.0000 + H H66 1.0 0.75340 0.64550 0.60860 1.0000 + H H67 1.0 0.99660 0.85860 0.39550 1.0000 + H H68 1.0 0.49660 0.64140 0.60450 1.0000 + H H69 1.0 0.74660 0.64550 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O10 1.0 0.49520 0.99370 0.55680 1.0000 + O O11 1.0 0.99520 0.50630 0.44320 1.0000 + O O12 1.0 0.25480 0.80680 0.74370 1.0000 + O O13 1.0 0.00480 0.99370 0.44320 1.0000 + O O14 1.0 0.49520 0.00630 0.94320 1.0000 + O O15 1.0 0.00480 0.00630 0.05680 1.0000 + O O16 1.0 0.00480 0.50630 0.44320 1.0000 + O O17 1.0 0.00480 0.99370 0.05680 1.0000 + O O18 1.0 0.49520 0.99370 0.44320 1.0000 + O O19 1.0 0.42270 0.04760 0.59210 0.2100 + O O20 1.0 0.92270 0.45240 0.40790 0.2100 + O O21 1.0 0.32730 0.84210 0.79760 0.2100 + O O22 1.0 0.07730 0.04760 0.40790 0.2100 + O O23 1.0 0.42270 0.95240 0.90790 0.2100 + O O24 1.0 0.07730 0.95240 0.09210 0.2100 + O O25 1.0 0.07730 0.45240 0.40790 0.2100 + O O26 1.0 0.07730 0.04760 0.09210 0.2100 + O O27 1.0 0.42270 0.04760 0.40790 0.2100 + O O28 1.0 0.08160 0.64360 0.56640 0.5000 + O O29 1.0 0.16840 0.68360 0.60640 0.5000 + O O30 1.0 0.91840 0.35640 0.93360 0.5000 + O O31 1.0 0.58160 0.14360 0.93360 0.5000 + O O32 1.0 0.12400 0.47870 0.29080 0.5000 + O O33 1.0 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0.63150 0.2100 + F F11 1.0 0.00900 0.52900 0.36850 0.2100 + F F12 1.0 0.24100 0.88150 0.72100 0.2100 + F F13 1.0 0.99100 0.97100 0.36850 0.2100 + F F14 1.0 0.50900 0.02900 0.86850 0.2100 + F F15 1.0 0.99100 0.02900 0.13150 0.2100 + F F16 1.0 0.99100 0.52900 0.36850 0.2100 + F F17 1.0 0.99100 0.97100 0.13150 0.2100 + F F18 1.0 0.50900 0.97100 0.36850 0.2100 + F F19 1.0 0.38000 0.00870 0.64920 0.2100 + F F20 1.0 0.88000 0.49130 0.35080 0.2100 + F F21 1.0 0.37000 0.89920 0.75870 0.2100 + F F22 1.0 0.12000 0.00870 0.35080 0.2100 + F F23 1.0 0.38000 0.99130 0.85080 0.2100 + F F24 1.0 0.12000 0.99130 0.14920 0.2100 + F F25 1.0 0.12000 0.49130 0.35080 0.2100 + F F26 1.0 0.12000 0.00870 0.14920 0.2100 + F F27 1.0 0.38000 0.00870 0.35080 0.2100 + F F28 1.0 0.42270 0.03190 0.63700 0.7900 + F F29 1.0 0.92270 0.46810 0.36300 0.7900 + F F30 1.0 0.32730 0.88700 0.78190 0.7900 + F F31 1.0 0.07730 0.03190 0.36300 0.7900 + F F32 1.0 0.42270 0.96810 0.86300 0.7900 + F F33 1.0 0.07730 0.96810 0.13700 0.7900 + F F34 1.0 0.07730 0.46810 0.36300 0.7900 + F F35 1.0 0.07730 0.03190 0.13700 0.7900 + F F36 1.0 0.42270 0.03190 0.36300 0.7900 + F F37 1.0 0.47180 0.96550 0.65720 0.7900 + F F38 1.0 0.97180 0.53450 0.34280 0.7900 + F F39 1.0 0.27820 0.90720 0.71550 0.7900 + F F40 1.0 0.02820 0.96550 0.34280 0.7900 + F F41 1.0 0.47180 0.03450 0.84280 0.7900 + F F42 1.0 0.02820 0.03450 0.15720 0.7900 + F F43 1.0 0.02820 0.53450 0.34280 0.7900 + F F44 1.0 0.02820 0.96550 0.15720 0.7900 + F F45 1.0 0.47180 0.96550 0.34280 0.7900 + F F46 1.0 0.35380 0.97090 0.64890 0.7900 + F F47 1.0 0.85380 0.52910 0.35110 0.7900 + F F48 1.0 0.39620 0.89890 0.72090 0.7900 + F F49 1.0 0.14620 0.97090 0.35110 0.7900 + F F50 1.0 0.35380 0.02910 0.85110 0.7900 + F F51 1.0 0.14620 0.02910 0.14890 0.7900 + F F52 1.0 0.14620 0.52910 0.35110 0.7900 + F F53 1.0 0.14620 0.97090 0.14890 0.7900 + F F54 1.0 0.35380 0.97090 0.35110 0.7900 diff --git a/test/runtests.jl b/test/runtests.jl index bd60429..4148b6b 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -153,6 +153,11 @@ import CrystalNets.Clustering: SingleNodes, AllNodes, Standard, PE, PEM # Test carbon cycle disorder detection cizpos = extract1(determine_topology(joinpath(cifs, "CIZPOS.cif"); kwargs..., clusterings=[Clustering.Auto], bonding=Bonding.Guess)) @test string(cizpos) == "AllNodes: fof\nSingleNodes: nbo" + + @test_broken determine_topology(joinpath(cifs, "c8ce00653a2.cif"); kwargs..., clusterings=[Clustering.PE], bonding=Bonding.Guess) + + bexvad = determine_topology(joinpath(cifs, "BEXVAD.cif"); kwargs..., clusterings=[Clustering.PEM], bonding=Bonding.Guess) + @test_broken bexvad[1][1] == bexvad[2][1] end @testset "Archive" begin