|
| 1 | +/* |
| 2 | + * BioJava development code |
| 3 | + * |
| 4 | + * This code may be freely distributed and modified under the |
| 5 | + * terms of the GNU Lesser General Public Licence. This should |
| 6 | + * be distributed with the code. If you do not have a copy, |
| 7 | + * see: |
| 8 | + * |
| 9 | + * http://www.gnu.org/copyleft/lesser.html |
| 10 | + * |
| 11 | + * Copyright for this code is held jointly by the individual |
| 12 | + * authors. These should be listed in @author doc comments. |
| 13 | + * |
| 14 | + * For more information on the BioJava project and its aims, |
| 15 | + * or to join the biojava-l mailing list, visit the home page |
| 16 | + * at: |
| 17 | + * |
| 18 | + * http://www.biojava.org/ |
| 19 | + */ |
| 20 | +package org.biojava.nbio.structure.ecod; |
| 21 | + |
| 22 | +import static org.junit.jupiter.api.Assertions.assertEquals; |
| 23 | +import static org.junit.jupiter.api.Assertions.assertFalse; |
| 24 | +import static org.junit.jupiter.api.Assertions.assertNull; |
| 25 | +import static org.junit.jupiter.api.Assertions.assertTrue; |
| 26 | + |
| 27 | +import java.io.IOException; |
| 28 | +import java.io.StringReader; |
| 29 | +import java.util.Arrays; |
| 30 | +import java.util.Collections; |
| 31 | +import java.util.LinkedHashSet; |
| 32 | +import java.util.List; |
| 33 | + |
| 34 | +import org.biojava.nbio.structure.ecod.EcodInstallation.EcodParser; |
| 35 | +import org.junit.jupiter.api.Nested; |
| 36 | +import org.junit.jupiter.api.Test; |
| 37 | + |
| 38 | +/** |
| 39 | + * Checks that {@link EcodParser} reads every layout ECOD has distributed. |
| 40 | + * <p> |
| 41 | + * The columns have been renamed, reordered and added to several times, and the version |
| 42 | + * comment itself changed form at v294.1. Because the full distribution is 657 MB, none of |
| 43 | + * that was covered by a test that could run in reasonable time, and a format change went |
| 44 | + * unnoticed for months. These fixtures are taken verbatim from the real files, so the |
| 45 | + * contract is pinned in milliseconds rather than by a download. |
| 46 | + * |
| 47 | + * @author Amr ALHOSSARY |
| 48 | + * @since 7.3.0 |
| 49 | + */ |
| 50 | +class EcodParserTest { |
| 51 | + |
| 52 | + /** develop204, list format 1.5: 15 columns, commented header, quoted names. */ |
| 53 | + private static final String DEVELOP204 = String.join("\n", |
| 54 | + "#/data/ecod/database_versions/v204/ecod.develop204.domains.txt", |
| 55 | + "#ECOD version develop204", |
| 56 | + "#Domain list version 1.5", |
| 57 | + "#Grishin lab (http://prodata.swmed.edu/ecod)", |
| 58 | + "#uid\tecod_domain_id\tmanual_rep\tf_id\tpdb\tchain\tpdb_range\tseqid_range" |
| 59 | + + "\tarch_name\tx_name\th_name\tt_name\tf_name\tasm_status\tligand", |
| 60 | + "002137905\te6b4nA1\tAUTO_NONREP\t1.1.1\t6b4n\tA\tA:1-99\tA:1-99\tbeta barrels" |
| 61 | + + "\t\"cradle loop barrel\"\t\"RIFT-related\"\t\"acid protease\"" |
| 62 | + + "\tF_UNCLASSIFIED\tNOT_DOMAIN_ASSEMBLY\tCL,G53,NA"); |
| 63 | + |
| 64 | + /** develop291, list format 1.6: 16 columns, f_id renamed t_id, unp_acc inserted at 9. */ |
| 65 | + private static final String DEVELOP291 = String.join("\n", |
| 66 | + "#/data/ecod/database_versions/v291/ecod.develop291.domains.txt", |
| 67 | + "#ECOD version develop291", |
| 68 | + "#Domain list version 1.6", |
| 69 | + "#Grishin lab (http://prodata.swmed.edu/ecod)", |
| 70 | + "#uid\tecod_domain_id\tmanual_rep\tt_id\tpdb\tchain\tpdb_range\tseqid_range\tunp_acc" |
| 71 | + + "\tarch_name\tx_name\th_name\tt_name\tf_name\tasm_status\tligand", |
| 72 | + "000000267\te1udzA1\tMANUAL_REP\t1.1.1\t1udz\tA\tA:203-381\tA:4-182\tP12345" |
| 73 | + + "\tbeta barrels\t\"cradle loop barrel\"\t\"RIFT-related\"\t\"acid protease\"" |
| 74 | + + "\tF_UNCLASSIFIED\tNOT_DOMAIN_ASSEMBLY\tNO_LIGANDS_4A"); |
| 75 | + |
| 76 | + private static final String V295_COLUMNS = |
| 77 | + "uid\tecod_domain_id\tmanual_rep\tf_id\tpdb\tchain\tpdb_range\tseqid_range" |
| 78 | + + "\tarchitecture_name\tx_name\th_name\tt_name\tf_name\tassembly_id\tdomain_id_short" |
| 79 | + + "\trange_count\tarch_manual\tx_manual\th_manual\tt_manual\tf_manual" |
| 80 | + + "\tvalid_structure\tligand_binding\tligand_comp_ids\tligand_pdbnum"; |
| 81 | + |
| 82 | + /** v295: 25 columns, uncommented header, True/False, empty assembly_id, moved ligands. */ |
| 83 | + private static final String V295 = String.join("\n", |
| 84 | + "# ECOD Domain List", |
| 85 | + "# Version: v295", |
| 86 | + "# Generated: 2026-06-24 22:47:42", |
| 87 | + "# Ligand cutoff: 4.0 A (NO_LIGANDS_4A = no contact within cutoff)", |
| 88 | + "#", |
| 89 | + V295_COLUMNS, |
| 90 | + "0\te2nmzA1\tTrue\t1.1.1.3\t2nmz\tA\tA:1-99\tA:1-99\tbeta barrels\tcradle loop barrel" |
| 91 | + + "\tRIFT-related\tacid protease\tRVP\t\t\t1\tFalse\tFalse\tFalse\tFalse\tTrue" |
| 92 | + + "\tTrue\tTrue\tROC,SO4\tA:601,A:602,B:401", |
| 93 | + // the last column is empty on four rows in five, so split() must keep it |
| 94 | + "3\te2rspA1\tTrue\t1.1.1.3\t2rsp\tA\tA:1-124\tA:1-124\tbeta barrels\tcradle loop barrel" |
| 95 | + + "\tRIFT-related\tacid protease\tRVP\t\t\t1\tFalse\tFalse\tFalse\tFalse\tTrue" |
| 96 | + + "\tTrue\tFalse\tNO_LIGANDS_4A\t", |
| 97 | + // a domain classified from an AlphaFold model: no PDB entry, so no EcodDomain |
| 98 | + "3163557\tP44140_F1_nD2\tFalse\t2004.1.1.123\t\t\t131-315\t131-315\talpha bundles" |
| 99 | + + "\tsomething\tsomething else\ta third thing\t\t\t\t1\tFalse\tFalse\tFalse" |
| 100 | + + "\tFalse\tTrue\tTrue\tFalse\tNO_LIGANDS_4A\t"); |
| 101 | + |
| 102 | + private static List<EcodDomain> parse(String contents) throws IOException { |
| 103 | + return new EcodParser(new StringReader(contents)).getDomains(); |
| 104 | + } |
| 105 | + |
| 106 | + private static String version(String contents) throws IOException { |
| 107 | + return new EcodParser(new StringReader(contents)).getVersion(); |
| 108 | + } |
| 109 | + |
| 110 | + @Nested |
| 111 | + class Version { |
| 112 | + @Test |
| 113 | + void oldHeaderForm() throws IOException { |
| 114 | + assertEquals("develop204", version(DEVELOP204)); |
| 115 | + assertEquals("develop291", version(DEVELOP291)); |
| 116 | + } |
| 117 | + |
| 118 | + @Test |
| 119 | + void newHeaderForm() throws IOException { |
| 120 | + assertEquals("v295", version(V295)); |
| 121 | + assertEquals("v294.1", version("# ECOD Domain List\n# Version: v294.1\n")); |
| 122 | + } |
| 123 | + |
| 124 | + @Test |
| 125 | + void listFormatVersionIsNotTheEcodVersion() throws IOException { |
| 126 | + // "#Domain list version 1.5" describes the columns, not the release |
| 127 | + assertNull(version("#Grishin lab\n#Domain list version 1.5\n")); |
| 128 | + } |
| 129 | + |
| 130 | + @Test |
| 131 | + void absentVersionIsNull() throws IOException { |
| 132 | + assertNull(version("#Grishin lab (http://prodata.swmed.edu/ecod)\n")); |
| 133 | + } |
| 134 | + } |
| 135 | + |
| 136 | + @Nested |
| 137 | + class OldFormats { |
| 138 | + @Test |
| 139 | + void listFormat15() throws IOException { |
| 140 | + List<EcodDomain> domains = parse(DEVELOP204); |
| 141 | + assertEquals(1, domains.size()); |
| 142 | + EcodDomain d = domains.get(0); |
| 143 | + assertEquals(Long.valueOf(2137905), d.getUid()); |
| 144 | + assertEquals("e6b4nA1", d.getDomainId()); |
| 145 | + assertEquals(Boolean.FALSE, d.getManual()); |
| 146 | + assertEquals(Integer.valueOf(1), d.getXGroup()); |
| 147 | + assertEquals(Integer.valueOf(1), d.getHGroup()); |
| 148 | + assertEquals(Integer.valueOf(1), d.getTGroup()); |
| 149 | + assertNull(d.getFGroup()); |
| 150 | + assertEquals("6B4N", d.getPdbId().getId()); |
| 151 | + assertEquals("A", d.getChainId()); |
| 152 | + assertEquals("A:1-99", d.getRange()); |
| 153 | + assertEquals("A:1-99", d.getSeqIdRange()); |
| 154 | + assertEquals("beta barrels", d.getArchitectureName()); |
| 155 | + // quotes were stripped up to develop292 |
| 156 | + assertEquals("cradle loop barrel", d.getXGroupName()); |
| 157 | + assertEquals("RIFT-related", d.getHGroupName()); |
| 158 | + assertEquals("acid protease", d.getTGroupName()); |
| 159 | + assertEquals("F_UNCLASSIFIED", d.getFGroupName()); |
| 160 | + assertEquals(Long.valueOf(2137905), d.getAssemblyId()); |
| 161 | + assertEquals(new LinkedHashSet<>(Arrays.asList("CL", "G53", "NA")), d.getLigands()); |
| 162 | + } |
| 163 | + |
| 164 | + /** |
| 165 | + * develop291 inserted unp_acc before arch_name. Read positionally, every field from |
| 166 | + * there on shifts by one and the domain is silently mangled or dropped. |
| 167 | + */ |
| 168 | + @Test |
| 169 | + void listFormat16InsertsUnpAcc() throws IOException { |
| 170 | + List<EcodDomain> domains = parse(DEVELOP291); |
| 171 | + assertEquals(1, domains.size()); |
| 172 | + EcodDomain d = domains.get(0); |
| 173 | + assertEquals(Boolean.TRUE, d.getManual()); |
| 174 | + assertEquals("1UDZ", d.getPdbId().getId()); |
| 175 | + assertEquals("A:4-182", d.getSeqIdRange()); |
| 176 | + assertEquals("beta barrels", d.getArchitectureName()); |
| 177 | + assertEquals("acid protease", d.getTGroupName()); |
| 178 | + assertEquals("F_UNCLASSIFIED", d.getFGroupName()); |
| 179 | + assertEquals(Long.valueOf(267), d.getAssemblyId()); |
| 180 | + assertEquals(Collections.emptySet(), d.getLigands()); |
| 181 | + } |
| 182 | + |
| 183 | + /** |
| 184 | + * Headers were only added in develop101. Older files are still read by position. |
| 185 | + */ |
| 186 | + @Test |
| 187 | + void thirteenColumnsWithoutAHeader() throws IOException { |
| 188 | + List<EcodDomain> domains = parse(String.join("\n", |
| 189 | + "#ECOD version develop45", |
| 190 | + "000000001\te1udzA1\t1.1.1\t1udz\tA\tA:203-381\tbeta barrels" |
| 191 | + + "\t\"cradle loop barrel\"\t\"RIFT-related\"\t\"acid protease\"" |
| 192 | + + "\tF_UNCLASSIFIED\tNOT_DOMAIN_ASSEMBLY\tNO_LIGANDS_4A")); |
| 193 | + assertEquals(1, domains.size()); |
| 194 | + EcodDomain d = domains.get(0); |
| 195 | + assertNull(d.getManual(), "no manual_rep column before list format 1.1"); |
| 196 | + assertNull(d.getSeqIdRange(), "no seqid_range column before list format 1.4"); |
| 197 | + assertEquals("1UDZ", d.getPdbId().getId()); |
| 198 | + assertEquals("acid protease", d.getTGroupName()); |
| 199 | + } |
| 200 | + } |
| 201 | + |
| 202 | + @Nested |
| 203 | + class NewFormat { |
| 204 | + @Test |
| 205 | + void twentyFiveColumns() throws IOException { |
| 206 | + List<EcodDomain> domains = parse(V295); |
| 207 | + // two PDB domains; the AlphaFold-derived row cannot be an EcodDomain |
| 208 | + assertEquals(2, domains.size()); |
| 209 | + |
| 210 | + EcodDomain d = domains.get(0); |
| 211 | + assertEquals(Long.valueOf(0), d.getUid()); |
| 212 | + assertEquals("e2nmzA1", d.getDomainId()); |
| 213 | + assertEquals(Boolean.TRUE, d.getManual(), "manual_rep is now True/False"); |
| 214 | + assertEquals(Integer.valueOf(1), d.getXGroup()); |
| 215 | + assertEquals(Integer.valueOf(1), d.getHGroup()); |
| 216 | + assertEquals(Integer.valueOf(1), d.getTGroup()); |
| 217 | + assertEquals(Integer.valueOf(3), d.getFGroup(), "f_id now carries a fourth level"); |
| 218 | + assertEquals("2NMZ", d.getPdbId().getId()); |
| 219 | + assertEquals("A", d.getChainId()); |
| 220 | + assertEquals("A:1-99", d.getRange()); |
| 221 | + assertEquals("A:1-99", d.getSeqIdRange()); |
| 222 | + assertEquals("beta barrels", d.getArchitectureName()); |
| 223 | + assertEquals("cradle loop barrel", d.getXGroupName()); |
| 224 | + assertEquals("RIFT-related", d.getHGroupName()); |
| 225 | + assertEquals("acid protease", d.getTGroupName()); |
| 226 | + assertEquals("RVP", d.getFGroupName()); |
| 227 | + // assembly_id is empty on every row of v294.1 and later, which means the same |
| 228 | + // as the NOT_DOMAIN_ASSEMBLY of earlier versions |
| 229 | + assertEquals(Long.valueOf(0), d.getAssemblyId()); |
| 230 | + assertEquals(new LinkedHashSet<>(Arrays.asList("ROC", "SO4")), d.getLigands(), |
| 231 | + "the ligand list moved to ligand_comp_ids"); |
| 232 | + } |
| 233 | + |
| 234 | + /** |
| 235 | + * ligand_pdbnum, the last column, is empty on four rows in five. String.split |
| 236 | + * discards trailing empty fields unless asked not to, which would make those rows |
| 237 | + * look one column short. |
| 238 | + */ |
| 239 | + @Test |
| 240 | + void rowEndingInAnEmptyColumn() throws IOException { |
| 241 | + EcodDomain d = parse(V295).get(1); |
| 242 | + assertEquals("e2rspA1", d.getDomainId()); |
| 243 | + assertEquals("2RSP", d.getPdbId().getId()); |
| 244 | + assertEquals(Collections.emptySet(), d.getLigands()); |
| 245 | + } |
| 246 | + |
| 247 | + @Test |
| 248 | + void twentyThreeColumnsOfV2941() throws IOException { |
| 249 | + List<EcodDomain> domains = parse(String.join("\n", |
| 250 | + "# ECOD Domain List", |
| 251 | + "# Version: v294.1", |
| 252 | + "#", |
| 253 | + "uid\tecod_domain_id\tmanual_rep\tf_id\tpdb\tchain\tpdb_range\tseqid_range" |
| 254 | + + "\tarchitecture_name\tx_name\th_name\tt_name\tf_name\tassembly_id" |
| 255 | + + "\tdomain_id_short\trange_count\tarch_manual\tx_manual\th_manual" |
| 256 | + + "\tt_manual\tf_manual\tvalid_structure\tligand_binding", |
| 257 | + "1\te1hvcA1\tFalse\t1.1.1.3\t1hvc\tA\tA:1B-99A\tA:1-203\tbeta barrels" |
| 258 | + + "\tcradle loop barrel\tRIFT-related\tacid protease\tRVP\t\t\t\tFalse" |
| 259 | + + "\tFalse\tFalse\tFalse\tFalse\tTrue\tFalse")); |
| 260 | + assertEquals(1, domains.size()); |
| 261 | + EcodDomain d = domains.get(0); |
| 262 | + assertEquals("1HVC", d.getPdbId().getId()); |
| 263 | + assertEquals("A:1B-99A", d.getRange()); |
| 264 | + assertEquals("RVP", d.getFGroupName()); |
| 265 | + // there is no ligand column at all in v294.1 |
| 266 | + assertEquals(Collections.emptySet(), d.getLigands()); |
| 267 | + } |
| 268 | + |
| 269 | + @Test |
| 270 | + void columnHeaderIsNotADomain() throws IOException { |
| 271 | + // v294.1 stopped commenting the column names out, so they arrive looking like data |
| 272 | + for (EcodDomain d : parse(V295)) { |
| 273 | + assertFalse("uid".equals(d.getDomainId())); |
| 274 | + } |
| 275 | + } |
| 276 | + |
| 277 | + /** |
| 278 | + * An empty f_name is not the same as F_UNCLASSIFIED: f_id still classifies the |
| 279 | + * domain to four levels, so the empty value is left as it is rather than translated. |
| 280 | + */ |
| 281 | + @Test |
| 282 | + void emptyFGroupNameIsLeftAlone() throws IOException { |
| 283 | + List<EcodDomain> domains = parse(String.join("\n", |
| 284 | + "# Version: v295", |
| 285 | + V295_COLUMNS, |
| 286 | + "7\te4fivA1\tTrue\t1.1.1.3\t4fiv\tA\tA:4-116\tA:1-113\tbeta barrels" |
| 287 | + + "\tcradle loop barrel\tRIFT-related\tacid protease\t\t\t\t1\tFalse" |
| 288 | + + "\tFalse\tFalse\tFalse\tTrue\tTrue\tTrue\tLP1\tA:201")); |
| 289 | + assertEquals(1, domains.size()); |
| 290 | + assertEquals("", domains.get(0).getFGroupName()); |
| 291 | + } |
| 292 | + } |
| 293 | + |
| 294 | + @Nested |
| 295 | + class Robustness { |
| 296 | + @Test |
| 297 | + void unparseableLinesAreSkippedNotFatal() throws IOException { |
| 298 | + List<EcodDomain> domains = parse(String.join("\n", |
| 299 | + "# Version: v295", |
| 300 | + V295_COLUMNS, |
| 301 | + "not-a-number\tefoo\tTrue\t1.1.1.3\tfoo1\tA\tA:1-9\tA:1-9\ta\tb\tc\td\te" |
| 302 | + + "\t\t\t1\tFalse\tFalse\tFalse\tFalse\tTrue\tTrue\tFalse\t\t", |
| 303 | + "0\te2nmzA1\tTrue\t1.1.1.3\t2nmz\tA\tA:1-99\tA:1-99\tbeta barrels" |
| 304 | + + "\tcradle loop barrel\tRIFT-related\tacid protease\tRVP\t\t\t1" |
| 305 | + + "\tFalse\tFalse\tFalse\tFalse\tTrue\tTrue\tTrue\tROC,SO4\tA:601")); |
| 306 | + assertEquals(1, domains.size(), "the good line is still read"); |
| 307 | + assertEquals("e2nmzA1", domains.get(0).getDomainId()); |
| 308 | + } |
| 309 | + |
| 310 | + @Test |
| 311 | + void shortLineIsSkipped() throws IOException { |
| 312 | + assertTrue(parse(String.join("\n", |
| 313 | + "# Version: v295", |
| 314 | + V295_COLUMNS, |
| 315 | + "0\te2nmzA1\tTrue")).isEmpty()); |
| 316 | + } |
| 317 | + |
| 318 | + @Test |
| 319 | + void emptyFileYieldsNoDomains() throws IOException { |
| 320 | + assertTrue(parse("").isEmpty()); |
| 321 | + } |
| 322 | + } |
| 323 | +} |
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