from __future__ import division from libtbx import easy_mp from libtbx import easy_pickle from libtbx.utils import Sorry, null_out import os def exercise () : import libtbx.utils if (libtbx.utils.detect_multiprocessing_problem() is not None) : print "multiprocessing not available, skipping this test" return if (os.name == "nt"): print "easy_mp fixed_func not supported under Windows, skipping this test" return from mmtbx.validation.sequence import validation, get_sequence_n_copies, \ get_sequence_n_copies_from_files import iotbx.bioinformatics import iotbx.pdb from iotbx import file_reader import libtbx.load_env # import dependency from libtbx.test_utils import Exception_expected, contains_lines, approx_equal from cStringIO import StringIO pdb_in = iotbx.pdb.input(source_info=None, lines="""\ ATOM 2 CA ARG A 10 -6.299 36.344 7.806 1.00 55.20 C ATOM 25 CA TYR A 11 -3.391 33.962 7.211 1.00 40.56 C ATOM 46 CA ALA A 12 -0.693 34.802 4.693 1.00 67.95 C ATOM 56 CA ALA A 13 0.811 31.422 3.858 1.00 57.97 C ATOM 66 CA GLY A 14 4.466 31.094 2.905 1.00 49.24 C ATOM 73 CA ALA A 15 7.163 28.421 2.671 1.00 54.70 C ATOM 83 CA ILE A 16 6.554 24.685 2.957 1.00 51.79 C ATOM 102 CA LEU A 17 7.691 23.612 6.406 1.00 42.30 C ATOM 121 CA PTY A 18 7.292 19.882 5.861 1.00 36.68 C ATOM 128 CA PHE A 19 5.417 16.968 4.327 1.00 44.99 C ATOM 148 CA GLY A 20 3.466 14.289 6.150 1.00 41.99 C ATOM 155 CA GLY A 21 1.756 11.130 4.965 1.00 35.77 C ATOM 190 CA ALA A 24 1.294 19.658 3.683 1.00 47.02 C ATOM 200 CA VAL A 24A 2.361 22.009 6.464 1.00 37.13 C ATOM 216 CA HIS A 25 2.980 25.633 5.535 1.00 42.52 C ATOM 234 CA LEU A 26 4.518 28.425 7.577 1.00 47.63 C ATOM 253 CA ALA A 27 2.095 31.320 7.634 1.00 38.61 C ATOM 263 CA ARG A 28 1.589 34.719 9.165 1.00 37.04 C END""") seq1 = iotbx.bioinformatics.sequence("MTTPSHLSDRYELGEILGFGGMSEVHLARD".lower()) v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=[seq1], log=null_out(), nproc=1) out = StringIO() v.show(out=out) assert contains_lines(out.getvalue(), """\ sequence identity: 76.47% 13 residue(s) missing from PDB chain (9 at start, 1 at end) 2 gap(s) in chain 4 mismatches to sequence residue IDs: 12 13 15 24""") cif_block = v.as_cif_block() assert list(cif_block['_struct_ref.pdbx_seq_one_letter_code']) == [ 'MTTPSHLSDRYELGEILGFGGMSEVHLARD'] assert approx_equal(cif_block['_struct_ref_seq.pdbx_auth_seq_align_beg'], ['10', '14', '16', '19', '24']) assert approx_equal(cif_block['_struct_ref_seq.pdbx_auth_seq_align_end'], ['11', '14', '17', '21', '28']) assert approx_equal(cif_block['_struct_ref_seq.db_align_beg'], ['10', '14', '16', '19', '25']) assert approx_equal(cif_block['_struct_ref_seq.db_align_end'], ['11', '14', '17', '21', '29']) assert cif_block['_struct_ref_seq.pdbx_seq_align_beg_ins_code'][4] == 'A' seq2 = iotbx.bioinformatics.sequence("MTTPSHLSDRYELGEILGFGGMSEVHLA") v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=[seq2], log=null_out(), nproc=1) out = StringIO() v.show(out=out) assert contains_lines(out.getvalue(), """\ 1 residues not found in sequence residue IDs: 28""") try : v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=[], log=null_out(), nproc=1) except AssertionError : pass else : raise Exception_expected cif_block = v.as_cif_block() assert list(cif_block['_struct_ref.pdbx_seq_one_letter_code']) == [ 'MTTPSHLSDRYELGEILGFGGMSEVHLA-'] assert approx_equal(cif_block['_struct_ref_seq.pdbx_auth_seq_align_end'], ['11', '14', '17', '21', '27']) assert approx_equal(cif_block['_struct_ref_seq.db_align_end'], ['11', '14', '17', '21', '28']) # pdb_in2 = iotbx.pdb.input(source_info=None, lines="""\ ATOM 2 CA ARG A 10 -6.299 36.344 7.806 1.00 55.20 C ATOM 25 CA TYR A 11 -3.391 33.962 7.211 1.00 40.56 C ATOM 46 CA ALA A 12 -0.693 34.802 4.693 1.00 67.95 C ATOM 56 CA ALA A 13 0.811 31.422 3.858 1.00 57.97 C ATOM 66 CA GLY A 14 4.466 31.094 2.905 1.00 49.24 C ATOM 73 CA ALA A 15 7.163 28.421 2.671 1.00 54.70 C ATOM 83 CA ILE A 16 6.554 24.685 2.957 1.00 51.79 C ATOM 102 CA LEU A 17 7.691 23.612 6.406 1.00 42.30 C TER ATOM 1936 P G B 2 -22.947 -23.615 15.323 1.00123.20 P ATOM 1959 P C B 3 -26.398 -26.111 19.062 1.00110.06 P ATOM 1979 P U B 4 -29.512 -30.638 21.164 1.00101.06 P ATOM 1999 P C B 5 -30.524 -36.109 21.527 1.00 92.76 P ATOM 2019 P U B 6 -28.684 -41.458 21.223 1.00 87.42 P ATOM 2062 P G B 8 -18.396 -45.415 21.903 1.00 80.35 P ATOM 2085 P A B 9 -13.852 -43.272 24.156 1.00 77.76 P ATOM 2107 P G B 10 -8.285 -44.242 26.815 1.00 79.86 P END """) seq3 = iotbx.bioinformatics.sequence("AGCUUUGGAG") v = validation( pdb_hierarchy=pdb_in2.construct_hierarchy(), sequences=[seq2,seq3], log=null_out(), nproc=1, extract_coordinates=True) out = StringIO() v.show(out=out) cif_block = v.as_cif_block() assert approx_equal(cif_block['_struct_ref.pdbx_seq_one_letter_code'], ['MTTPSHLSDRYELGEILGFGGMSEVHLA', 'AGCUUUGGAG']) assert approx_equal(cif_block['_struct_ref_seq.pdbx_auth_seq_align_beg'], ['10', '14', '16', '2', '6', '8']) assert approx_equal(cif_block['_struct_ref_seq.pdbx_auth_seq_align_end'], ['11', '14', '17', '4', '6', '10']) assert (len(v.chains[0].get_outliers_table()) == 3) assert (len(v.get_table_data()) == 4) assert approx_equal( v.chains[0].get_mean_coordinate_for_alignment_range(11,11), (-0.693, 34.802, 4.693)) assert approx_equal( v.chains[0].get_mean_coordinate_for_alignment_range(11,14), (2.93675, 31.43475, 3.53175)) assert (v.chains[0].get_highlighted_residues() == [11,12,14]) assert contains_lines(out.getvalue(), """\ 3 mismatches to sequence residue IDs: 12 13 15""") assert contains_lines(out.getvalue(), """\ sequence identity: 87.50% 2 residue(s) missing from PDB chain (1 at start, 0 at end) 1 gap(s) in chain 1 mismatches to sequence residue IDs: 5""") s = easy_pickle.dumps(v) seq4 = iotbx.bioinformatics.sequence("") try : v = validation( pdb_hierarchy=pdb_in2.construct_hierarchy(), sequences=[seq4], log=null_out(), nproc=1, extract_coordinates=True) except AssertionError : pass else : raise Exception_expected # check that nucleic acid chain doesn't get aligned against protein sequence pdb_in = iotbx.pdb.input(source_info=None, lines="""\ ATOM 18932 P B DG D 1 -12.183 60.531 25.090 0.50364.79 P ATOM 18963 P B DG D 2 -9.738 55.258 20.689 0.50278.77 P ATOM 18994 P B DA D 3 -10.119 47.855 19.481 0.50355.17 P ATOM 19025 P B DT D 4 -13.664 42.707 21.119 0.50237.06 P ATOM 19056 P B DG D 5 -19.510 39.821 21.770 0.50255.45 P ATOM 19088 P B DA D 6 -26.096 40.001 21.038 0.50437.49 P ATOM 19120 P B DC D 7 -31.790 41.189 18.413 0.50210.00 P ATOM 19149 P B DG D 8 -34.639 41.306 12.582 0.50313.99 P ATOM 19179 P B DA D 9 -34.987 38.244 6.813 0.50158.92 P ATOM 19210 P B DT D 10 -32.560 35.160 1.082 0.50181.38 P HETATM19241 P BTSP D 11 -27.614 30.137 0.455 0.50508.17 P """) sequences, _ = iotbx.bioinformatics.fasta_sequence_parse.parse( """>4GFH:A|PDBID|CHAIN|SEQUENCE MSTEPVSASDKYQKISQLEHILKRPDTYIGSVETQEQLQWIYDEETDCMIEKNVTIVPGLFKIFDEILVNAADNKVRDPS MKRIDVNIHAEEHTIEVKNDGKGIPIEIHNKENIYIPEMIFGHLLTSSNYDDDEKKVTGGRNGYGAKLCNIFSTEFILET ADLNVGQKYVQKWENNMSICHPPKITSYKKGPSYTKVTFKPDLTRFGMKELDNDILGVMRRRVYDINGSVRDINVYLNGK SLKIRNFKNYVELYLKSLEKKRQLDNGEDGAAKSDIPTILYERINNRWEVAFAVSDISFQQISFVNSIATTMGGTHVNYI TDQIVKKISEILKKKKKKSVKSFQIKNNMFIFINCLIENPAFTSQTKEQLTTRVKDFGSRCEIPLEYINKIMKTDLATRM FEIADANEENALKKSDGTRKSRITNYPKLEDANKAGTKEGYKCTLVLTEGDSALSLAVAGLAVVGRDYYGCYPLRGKMLN VREASADQILKNAEIQAIKKIMGLQHRKKYEDTKSLRYGHLMIMTDQDHDGSHIKGLIINFLESSFPGLLDIQGFLLEFI TPIIKVSITKPTKNTIAFYNMPDYEKWREEESHKFTWKQKYYKGLGTSLAQEVREYFSNLDRHLKIFHSLQGNDKDYIDL AFSKKKADDRKEWLRQYEPGTVLDPTLKEIPISDFINKELILFSLADNIRSIPNVLDGFKPGQRKVLYGCFKKNLKSELK VAQLAPYVSECTAYHHGEQSLAQTIIGLAQNFVGSNNIYLLLPNGAFGTRATGGKDAAAARYIYTELNKLTRKIFHPADD PLYKYIQEDEKTVEPEWYLPILPMILVNGAEGIGTGWSTYIPPFNPLEIIKNIRHLMNDEELEQMHPWFRGWTGTIEEIE PLRYRMYGRIEQIGDNVLEITELPARTWTSTIKEYLLLGLSGNDKIKPWIKDMEEQHDDNIKFIITLSPEEMAKTRKIGF YERFKLISPISLMNMVAFDPHGKIKKYNSVNEILSEFYYVRLEYYQKRKDHMSERLQWEVEKYSFQVKFIKMIIEKELTV TNKPRNAIIQELENLGFPRFNKEGKPYYGSPNDEIAEQINDVKGATSDEEDEESSHEDTENVINGPEELYGTYEYLLGMR IWSLTKERYQKLLKQKQEKETELENLLKLSAKDIWNTDLKAFEVGYQEFLQRDAEAR >4GFH:D|PDBID|CHAIN|SEQUENCE GGATGACGATX """) v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=sequences, log=null_out(), nproc=1,) out = StringIO() v.show(out=out) assert v.chains[0].n_missing == 0 assert v.chains[0].n_missing_end == 0 assert v.chains[0].n_missing_start == 0 assert len(v.chains[0].alignment.matches()) == 11 # pdb_in = iotbx.pdb.input(source_info=None, lines="""\ ATOM 2 CA GLY A 1 1.367 0.551 0.300 1.00 7.71 C ATOM 6 CA CYS A 2 2.782 3.785 1.683 1.00 5.18 C ATOM 12 CA CYS A 3 -0.375 5.128 3.282 1.00 5.21 C ATOM 18 CA SER A 4 -0.870 2.048 5.492 1.00 7.19 C ATOM 25 CA LEU A 5 2.786 2.056 6.642 1.00 6.78 C ATOM 33 CA PRO A 6 3.212 4.746 9.312 1.00 7.03 C ATOM 40 CA PRO A 7 6.870 5.690 8.552 1.00 7.97 C ATOM 47 CA CYS A 8 6.021 6.070 4.855 1.00 6.48 C ATOM 53 CA ALA A 9 2.812 8.041 5.452 1.00 7.15 C ATOM 58 CA LEU A 10 4.739 10.382 7.748 1.00 8.36 C ATOM 66 CA SER A 11 7.292 11.200 5.016 1.00 7.00 C ATOM 73 CA ASN A 12 4.649 11.435 2.264 1.00 5.40 C ATOM 81 CA PRO A 13 1.879 13.433 3.968 1.00 5.97 C ATOM 88 CA ASP A 14 0.485 15.371 0.986 1.00 7.70 C ATOM 96 CA TYR A 15 0.565 12.245 -1.180 1.00 6.55 C ATOM 108 CA CYS A 16 -1.466 10.260 1.363 1.00 7.32 C ATOM 113 N NH2 A 17 -2.612 12.308 2.058 1.00 8.11 N """) seq = iotbx.bioinformatics.sequence("GCCSLPPCALSNPDYCX") v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=[seq], log=null_out(), nproc=1,) out = StringIO() v.show(out=out) assert v.chains[0].n_missing == 0 assert v.chains[0].n_missing_end == 0 assert v.chains[0].n_missing_start == 0 assert len(v.chains[0].alignment.matches()) == 17 # pdb_in = iotbx.pdb.input(source_info=None, lines="""\ ATOM 2518 CA PRO C 3 23.450 -5.848 45.723 1.00 85.24 C ATOM 2525 CA GLY C 4 20.066 -4.416 44.815 1.00 79.25 C ATOM 2529 CA PHE C 5 19.408 -0.913 46.032 1.00 77.13 C ATOM 2540 CA GLY C 6 17.384 -1.466 49.208 1.00 83.44 C ATOM 2544 CA GLN C 7 17.316 -5.259 49.606 1.00 89.25 C ATOM 2553 CA GLY C 8 19.061 -6.829 52.657 1.00 90.67 C """) sequences, _ = iotbx.bioinformatics.fasta_sequence_parse.parse( """>1JN5:A|PDBID|CHAIN|SEQUENCE MASVDFKTYVDQACRAAEEFVNVYYTTMDKRRRLLSRLYMGTATLVWNGNAVSGQESLSEFFEMLPSSEFQISVVDCQPV HDEATPSQTTVLVVICGSVKFEGNKQRDFNQNFILTAQASPSNTVWKIASDCFRFQDWAS >1JN5:B|PDBID|CHAIN|SEQUENCE APPCKGSYFGTENLKSLVLHFLQQYYAIYDSGDRQGLLDAYHDGACCSLSIPFIPQNPARSSLAEYFKDSRNVKKLKDPT LRFRLLKHTRLNVVAFLNELPKTQHDVNSFVVDISAQTSTLLCFSVNGVFKEVDGKSRDSLRAFTRTFIAVPASNSGLCI VNDELFVRNASSEEIQRAFAMPAPTPSSSPVPTLSPEQQEMLQAFSTQSGMNLEWSQKCLQDNNWDYTRSAQAFTHLKAK GEIPEVAFMK >1JN5:C|PDBID|CHAIN|SEQUENCE GQSPGFGQGGSV """) v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=sequences, log=null_out(), nproc=1,) out = StringIO() v.show(out=out) assert v.chains[0].n_missing_start == 3 assert v.chains[0].n_missing_end == 3 assert v.chains[0].identity == 1.0 assert v.chains[0].alignment.match_codes == 'iiimmmmmmiii' # pdb_in = iotbx.pdb.input(source_info=None, lines="""\ ATOM 2 CA ALA A 2 -8.453 57.214 -12.754 1.00 52.95 C ATOM 7 CA LEU A 3 -8.574 59.274 -9.471 1.00 24.33 C ATOM 15 CA ARG A 4 -12.178 60.092 -8.575 1.00 28.40 C ATOM 26 CA GLY A 5 -14.170 61.485 -5.667 1.00 26.54 C ATOM 30 CA THR A 6 -17.784 60.743 -4.783 1.00 31.78 C ATOM 37 CA VAL A 7 -19.080 64.405 -4.464 1.00 21.31 C """) seq = iotbx.bioinformatics.sequence("XALRGTV") v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=[seq], log=null_out(), nproc=1,) out = StringIO() v.show(out=out) assert v.chains[0].n_missing_start == 1 assert v.chains[0].n_missing_end == 0 assert v.chains[0].identity == 1.0 assert v.chains[0].alignment.match_codes == 'immmmmm' # pdb_in = iotbx.pdb.input(source_info=None, lines="""\ ATOM 2171 CA ASP I 355 5.591 -11.903 1.133 1.00 41.60 C ATOM 2175 CA PHE I 356 7.082 -8.454 0.828 1.00 39.82 C ATOM 2186 CA GLU I 357 5.814 -6.112 -1.877 1.00 41.12 C ATOM 2195 CA GLU I 358 8.623 -5.111 -4.219 1.00 42.70 C ATOM 2199 CA ILE I 359 10.346 -1.867 -3.363 1.00 43.32 C ATOM 2207 CA PRO I 360 11.658 0.659 -5.880 1.00 44.86 C ATOM 2214 CA GLU I 361 14.921 -0.125 -7.592 1.00 44.32 C ATOM 2219 CA GLU I 362 15.848 3.489 -6.866 1.00 44.27 C HETATM 2224 CA TYS I 363 16.482 2.005 -3.448 1.00 44.52 C """) seq = iotbx.bioinformatics.sequence("NGDFEEIPEEYL") v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=[seq], log=null_out(), nproc=1,) out = StringIO() v.show(out=out) assert v.chains[0].n_missing_start == 2 assert v.chains[0].n_missing_end == 1 assert v.chains[0].identity == 1.0 pdb_in = iotbx.pdb.input(source_info=None, lines="""\ ATOM 450 CA ASN A 1 37.242 41.665 44.160 1.00 35.89 C ATOM 458 CA GLY A 2 37.796 38.269 42.523 1.00 30.13 C HETATM 463 CA AMSE A 3 35.878 39.005 39.326 0.54 22.83 C HETATM 464 CA BMSE A 3 35.892 39.018 39.323 0.46 22.96 C ATOM 478 CA ILE A 4 37.580 38.048 36.061 1.00 22.00 C ATOM 486 CA SER A 5 37.593 40.843 33.476 1.00 18.73 C ATOM 819 CA ALA A 8 25.982 34.781 27.220 1.00 18.43 C ATOM 824 CA ALA A 9 23.292 32.475 28.614 1.00 19.60 C HETATM 830 CA BMSE A 10 22.793 30.814 25.223 0.41 22.60 C HETATM 831 CA CMSE A 10 22.801 30.850 25.208 0.59 22.54 C ATOM 845 CA GLU A 11 26.504 30.054 24.966 1.00 25.19 C ATOM 854 CA GLY A 12 25.907 28.394 28.320 1.00 38.88 C """) seq = iotbx.bioinformatics.sequence("NGMISAAAAMEG") v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=[seq], log=null_out(), nproc=1,) out = StringIO() v.show(out=out) assert v.chains[0].alignment.a == 'NGMISXXAAMEG' assert v.chains[0].alignment.b == 'NGMISAAAAMEG' pdb_in = iotbx.pdb.input(source_info=None, lines="""\ ATOM 4615 CA ALA C 1 1.000 1.000 1.000 1.00 10.00 ATOM 4622 CA ALA C 2 1.000 1.000 1.000 1.00 10.00 ATOM 4627 CA ALA C 3 1.000 1.000 1.000 1.00 10.00 ATOM 4634 CA ALA C 4 1.000 1.000 1.000 1.00 10.00 ATOM 4646 CA ALA C 5 1.000 1.000 1.000 1.00 10.00 ATOM 4658 CA ALA C 6 1.000 1.000 1.000 1.00 10.00 ATOM 4664 CA ALA C 7 1.000 1.000 1.000 1.00 10.00 ATOM 4669 CA ALA C 8 1.000 1.000 1.000 1.00 10.00 ATOM 4680 CA ARG C 9 1.000 1.000 1.000 1.00 10.00 ATOM 4690 CA GLY C 10 1.000 1.000 1.000 1.00 10.00 ATOM 4698 CA PRO C 11 1.000 1.000 1.000 1.00 10.00 ATOM 4705 CA LYS C 12 1.000 1.000 1.000 1.00 10.00 ATOM 4712 CA TRP C 13 1.000 1.000 1.000 1.00 10.00 ATOM 4726 CA GLU C 14 1.000 1.000 1.000 1.00 10.00 ATOM 4738 CA SER C 15 1.000 1.000 1.000 1.00 10.00 ATOM 4744 CA THR C 16 1.000 1.000 1.000 1.00 10.00 ATOM 4751 CA GLY C 17 1.000 1.000 1.000 1.00 10.00 ATOM 4755 CA TYR C 18 1.000 1.000 1.000 1.00 10.00 ATOM 4767 CA PHE C 19 1.000 1.000 1.000 1.00 10.00 ATOM 4778 CA ALA C 20 1.000 1.000 1.000 1.00 10.00 ATOM 4786 CA ALA C 21 1.000 1.000 1.000 1.00 10.00 ATOM 4798 CA TRP C 22 1.000 1.000 1.000 1.00 10.00 ATOM 4812 CA GLY C 23 1.000 1.000 1.000 1.00 10.00 ATOM 4816 CA GLN C 24 1.000 1.000 1.000 1.00 10.00 ATOM 4822 CA GLY C 25 1.000 1.000 1.000 1.00 10.00 ATOM 4826 CA THR C 26 1.000 1.000 1.000 1.00 10.00 ATOM 4833 CA LEU C 27 1.000 1.000 1.000 1.00 10.00 ATOM 4841 CA VAL C 28 1.000 1.000 1.000 1.00 10.00 ATOM 4848 CA THR C 29 1.000 1.000 1.000 1.00 10.00 ATOM 4855 CA VAL C 30 1.000 1.000 1.000 1.00 10.00 ATOM 4862 CA SER C 31 1.000 1.000 1.000 1.00 10.00 ATOM 4868 CA SER C 32 1.000 1.000 1.000 1.00 10.00 END """) seq = iotbx.bioinformatics.sequence( "AAAAAAAARGKWESPAALLKKAAWCSGTLVTVSSASAPKWKSTSGCYFAAPWNKRALRVTVLQSS") v = validation( pdb_hierarchy=pdb_in.construct_hierarchy(), sequences=[seq], log=null_out(), nproc=1,) out = StringIO() v.show(out=out) # all tests below here have additional dependencies if (not libtbx.env.has_module("ksdssp")) : print "Skipping advanced tests (require ksdssp module)" return pdb_file = libtbx.env.find_in_repositories( relative_path="phenix_regression/pdb/1ywf.pdb", test=os.path.isfile) if (pdb_file is not None) : seq = iotbx.bioinformatics.sequence("MGSSHHHHHHSSGLVPRGSHMAVRELPGAWNFRDVADTATALRPGRLFRSSELSRLDDAGRATLRRLGITDVADLRSSREVARRGPGRVPDGIDVHLLPFPDLADDDADDSAPHETAFKRLLTNDGSNGESGESSQSINDAATRYMTDEYRQFPTRNGAQRALHRVVTLLAAGRPVLTHCFAGKDRTGFVVALVLEAVGLDRDVIVADYLRSNDSVPQLRARISEMIQQRFDTELAPEVVTFTKARLSDGVLGVRAEYLAAARQTIDETYGSLGGYLRDAGISQATVNRMRGVLLG") pdb_in = file_reader.any_file(pdb_file, force_type="pdb") hierarchy = pdb_in.file_object.hierarchy v = validation( pdb_hierarchy=hierarchy, sequences=[seq], log=null_out(), nproc=1, include_secondary_structure=True, extract_coordinates=True) out = StringIO() v.show(out=out) aln1, aln2, ss = v.chains[0].get_alignment(include_sec_str=True) assert ("HHH" in ss) and ("LLL" in ss) and ("---" in ss) cif_block = v.as_cif_block() assert cif_block['_struct_ref.pdbx_seq_one_letter_code'] == seq.sequence assert list( cif_block['_struct_ref_seq.pdbx_auth_seq_align_beg']) == ['4', '117'] assert list( cif_block['_struct_ref_seq.pdbx_auth_seq_align_end']) == ['85', '275'] assert list(cif_block['_struct_ref_seq.seq_align_beg']) == ['1', '114'] assert list(cif_block['_struct_ref_seq.seq_align_end']) == ['82', '272'] # determine relative counts of sequences and chains n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq] * 4, copies_from_xtriage=4, out=null_out()) assert (n_seq == 1) hierarchy = hierarchy.deep_copy() chain2 = hierarchy.only_model().chains()[0].detached_copy() hierarchy.only_model().append_chain(chain2) n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq] * 4, copies_from_xtriage=2, out=null_out()) assert (n_seq == 1) n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq], copies_from_xtriage=2, out=null_out()) assert (n_seq == 4) try : n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq] * 3, copies_from_xtriage=2, out=null_out()) except Sorry, s : assert ("round number" in str(s)) else : raise Exception_expected n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq] * 3, copies_from_xtriage=2, force_accept_composition=True, out=null_out()) assert (n_seq == 1) try : n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq] * 4, copies_from_xtriage=1, out=null_out()) except Sorry, s : assert ("less than" in str(s)) else : raise Exception_expected n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq] * 4, copies_from_xtriage=1, assume_xtriage_copies_from_sequence_file=True, out=null_out()) assert (n_seq == 0.5) hierarchy = hierarchy.deep_copy() chain2 = hierarchy.only_model().chains()[0].detached_copy() hierarchy.only_model().append_chain(chain2) try : n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq] * 2, copies_from_xtriage=2, out=null_out()) except Sorry, s : assert ("round number" in str(s)) else : raise Exception_expected n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq], copies_from_xtriage=1, out=null_out()) assert (n_seq == 3) hierarchy = hierarchy.deep_copy() chain2 = hierarchy.only_model().chains()[0].detached_copy() hierarchy.only_model().append_chain(chain2) n_seq = get_sequence_n_copies( pdb_hierarchy=hierarchy, sequences=[seq] * 2, copies_from_xtriage=2, out=null_out()) assert (n_seq == 4) # now with files as input seq_file = "tmp_mmtbx_validation_sequence.fa" open(seq_file, "w").write(">1ywf\n%s" % seq.sequence) n_seq = get_sequence_n_copies_from_files( pdb_file=pdb_file, seq_file=seq_file, copies_from_xtriage=4, out=null_out()) try : assert (n_seq == 4) finally : os.remove(seq_file) if (__name__ == "__main__") : exercise() print "OK"