from __future__ import absolute_import, division, print_function from libtbx.test_utils import show_diff import warnings def exercise(): from iotbx.scalepack import no_merge_original_index from cctbx import crystal # input from xia2 with one slight modification to the (44,0,-25) observation, # as pointless/aimless seem to have a slightly different convention for ASU # mapping. (Scalepack itself is even more deviant.) sca_raw = """\ 2 P 1 21 1 1 0 0 0 1 0 0 0 1 0 0 0 -1 0 0 0 1 0 0 0 -1 0 6 0 44 0 -25 -44 0 25 316 0 0 2 91.7 108.2 -44 1 11 -44 1 11 35 1 0 1 110.2 112.9 -44 -1 11 -44 1 11 34 2 0 2 28.7 115.0 -44 1 12 -44 1 12 34 1 0 1 129.1 116.3 -44 -1 12 -44 1 12 33 2 0 2 133.1 118.2 -44 1 14 -44 1 14 31 1 0 1 159.7 116.1 -44 -1 14 -44 1 14 30 2 0 2 136.8 90.9 -44 1 15 -44 1 15 30 1 0 1 106.4 85.8 -44 -1 15 -44 1 15 29 2 0 2 39.1 87.4 -44 1 17 -44 1 17 27 1 0 1 115.9 87.0 -44 -1 17 -44 1 17 26 2 0 2 138.1 89.8 -44 -1 18 -44 1 18 25 2 0 2 10.3 84.4 -38 2 53 -38 2 53 212 1 0 1 246.7 141.4 38 -2 -53 -38 2 53 272 2 0 1 6.1 157.7 38 2 -53 -38 2 53 272 1 0 2 322.5 159.5 38 -2 -54 -38 2 54 271 2 0 1 -68.4 152.1 38 2 -54 -38 2 54 271 1 0 2 211.0 153.3 38 -2 -55 -38 2 55 270 2 0 1 78.6 153.6 38 2 -55 -38 2 55 270 1 0 2 220.4 157.0 38 -2 -56 -38 2 56 269 2 0 1 -25.5 148.6 38 2 -56 -38 2 56 269 1 0 2 -55.1 143.6 38 2 -57 -38 2 57 268 1 0 2 -32.3 89.2 38 -2 -57 -38 2 57 268 2 0 1 -265.7 138.8 38 2 -58 -38 2 58 267 1 0 2 69.6 92.7 38 -2 -58 -38 2 58 267 2 0 1 -153.1 132.2 """ hkl_in = "tst_scalepack_unmerged_writer.sca" hkl_out = "tst_scalepack_unmerged_writer_out.sca" with open(hkl_in, "w") as f: f.write(sca_raw) reader = no_merge_original_index.reader(hkl_in) symm = crystal.symmetry( space_group_symbol="P21", unit_cell=(80.882, 51.511, 141.371, 90., 106.588, 90.)) i_obs = reader.as_miller_array( crystal_symmetry=symm, merge_equivalents=False) i_obs.export_as_scalepack_unmerged( file_name=hkl_out, batch_numbers=reader.batch_numbers, spindle_flags=reader.spindle_flags) with open(hkl_out) as f: sca_recycled = f.read() assert not show_diff(sca_recycled, sca_raw) batches = reader.batch_as_miller_array(crystal_symmetry=symm) assert batches.indices().all_eq(i_obs.indices()) assert (batches.data()[0] == 316) mas = reader.as_miller_arrays() assert len(mas) == 2 assert mas[0].info().labels == ["I(+)", "SIGI(+)", "I(-)", "SIGI(-)"] assert mas[1].info().labels == ["BATCH"] # space group symbol and symops conflict (Scalepack bug?) sca_bad = """\ 24 f4132 1 0 0 0 1 0 0 0 1 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 9 9 9 0 -1 0 -1 0 0 0 0 -1 9 9 9 0 0 -1 0 -1 0 -1 0 0 9 9 9 1 0 0 0 -1 0 0 0 -1 6 6 0 0 0 1 -1 0 0 0 -1 0 6 6 0 0 1 0 0 0 -1 -1 0 0 6 6 0 -1 0 0 0 0 1 0 1 0 3 9 3 0 -1 0 1 0 0 0 0 1 3 9 3 0 0 -1 0 1 0 1 0 0 3 9 3 -1 0 0 0 1 0 0 0 -1 0 6 6 0 0 -1 1 0 0 0 -1 0 0 6 6 0 -1 0 0 0 1 -1 0 0 0 6 6 1 0 0 0 0 -1 0 1 0 3 3 9 0 1 0 -1 0 0 0 0 1 3 3 9 0 0 1 0 -1 0 1 0 0 3 3 9 -1 0 0 0 -1 0 0 0 1 6 0 6 0 0 -1 -1 0 0 0 1 0 6 0 6 0 -1 0 0 0 -1 1 0 0 6 0 6 1 0 0 0 0 1 0 -1 0 9 3 3 0 1 0 1 0 0 0 0 -1 9 3 3 0 0 1 0 1 0 -1 0 0 9 3 3 -2 -2 -2 2 2 2 658 0 0 4 3624.3 344.2 -2 -2 2 2 2 2 582 0 0 8 3220.1 344.8 2 2 -2 2 2 2 579 0 1 12 3376.5 344.3 1 3 1 3 1 1 320 0 0 3 544.3 55.1 1 3 1 3 1 1 677 0 1 3 476.8 53.8 -3 -1 -1 3 1 1 217 0 1 4 588.2 53.9 -3 -1 -1 3 1 1 579 0 0 4 552.4 53.9 """ hkl_in = "tst_scalepack_unmerged_writer2.sca" hkl_out = "tst_scalepack_unmerged_writer2_out.sca" with open(hkl_in, "w") as f: f.write(sca_bad) reader = no_merge_original_index.reader(hkl_in) with warnings.catch_warnings(record=True) as w: space_group_info = reader.space_group_info() assert (len(w) == 1) assert (str(space_group_info) == "F 41 3 2") if (__name__ == "__main__"): exercise() print("OK")