From b265874d6c7320c33386a4aafbbf2ef93226930c Mon Sep 17 00:00:00 2001 From: rdk Date: Fri, 17 Nov 2023 04:25:38 +0100 Subject: [PATCH] support BinaryCIF (bcif) input format --- distro/test_data/1fbl.bcif | Bin 0 -> 234557 bytes distro/test_data/2W83.bcif.gz | Bin 0 -> 58156 bytes .../cz/siret/prank/utils/PdbUtils.groovy | 2 +- .../cz/siret/prank/StructureParsingTest.groovy | 9 +++++++++ .../api/impl/DafaultPrankPredictorTest.groovy | 4 ++++ 5 files changed, 14 insertions(+), 1 deletion(-) create mode 100644 distro/test_data/1fbl.bcif create mode 100644 distro/test_data/2W83.bcif.gz diff --git a/distro/test_data/1fbl.bcif b/distro/test_data/1fbl.bcif new file mode 100644 index 0000000000000000000000000000000000000000..fdd07cfe3c531e96e6dde6763295397657d7a8c6 GIT binary patch literal 234557 zcmeD^2VfgjvTvKTl5D5aOGHl~4zZm==!z^C;ugzEa415y!IrQc-V`>#uZQOPLScU}uz2j4qA_EaH+du8$t}UgIpJF_UozY0 zg&P+YluWKz-sp|^W(7ljUw9Kb`HDpWZ>w*K#}|l%7Ch7#Y-w)|gl~~QeZb$eNF3$z 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z72jv94_i9t(kE{K$1>UU6!6K0Q@|(1MIg?#zx0uY`HE!2e8m+P(?u&9^hB6O;YcX( zU}V@68TLj)o@mG$2t^(Ya1F*GPax#g79}>eBI$t!k{$reS~2(!;h+HVnwMnKUMmnW z3so)E{ItLYWP{h(jX#F4+=s7SFS1{#+`#^{1Ql5|eZxOfOWW1b7xi7e(Da!a`AjeB zyF#JqG_~$Dooj0iL+!n$yS9_lw!_x1TK@uXyU4xdmq%!ADmBcs z#5bxX786rRu0mXK*2+xfsC;UAjuMkof2&h+YEYNt)Eycorv`OMP7QW0IW>4AB&P<7 zuHL3hdiCmNN95Sz-TBEat24D4~zsu;n4$u&_s0fkwk&Y>29s84HU`>Zt34_x6~5J tvug})O-SW@cyfF!jF}vcjt)nM4ZvAc87?Q~tf;h>{|7n!U2!Tm1OWbx`~(01 literal 0 HcmV?d00001 diff --git a/src/main/groovy/cz/siret/prank/utils/PdbUtils.groovy b/src/main/groovy/cz/siret/prank/utils/PdbUtils.groovy index 948c6e0c..3028d6ad 100644 --- a/src/main/groovy/cz/siret/prank/utils/PdbUtils.groovy +++ b/src/main/groovy/cz/siret/prank/utils/PdbUtils.groovy @@ -61,7 +61,7 @@ class PdbUtils { String ext = Futils.realExtension(file) - if (ext == "cif") { + if (ext == "cif" || ext == "bcif" ) { return loadFromCifFile(file) } else { // pdb / ent return loadFromPdbFile(file) diff --git a/src/test/groovy/cz/siret/prank/StructureParsingTest.groovy b/src/test/groovy/cz/siret/prank/StructureParsingTest.groovy index 2241e5d2..422b5bf1 100644 --- a/src/test/groovy/cz/siret/prank/StructureParsingTest.groovy +++ b/src/test/groovy/cz/siret/prank/StructureParsingTest.groovy @@ -15,14 +15,17 @@ import static org.junit.jupiter.api.Assertions.assertEquals */ @CompileStatic class StructureParsingTest { + Path installDir = Paths.get("distro").toAbsolutePath() Path dataDir = path installDir, "test_data" Path pdb_1fbl = path dataDir, "1fbl.pdb.gz" Path cif_1fbl = path dataDir, "1fbl.cif" + Path bcif_1fbl = path dataDir, "1fbl.bcif" Path pdb_2W83 = path dataDir, "2W83.pdb" Path cif_2W83 = path dataDir, "2W83.cif" + Path bcif_2W83 = path dataDir, "2W83.bcif.gz" @Test void pdbVsCifEquality() throws Exception { @@ -30,6 +33,12 @@ class StructureParsingTest { doTestPdbVsCifEquality(pdb_2W83, cif_2W83) } + @Test + void cifVsBcifEquality() throws Exception { + doTestPdbVsCifEquality(cif_1fbl, bcif_1fbl) + doTestPdbVsCifEquality(cif_2W83, bcif_2W83) + } + void doTestPdbVsCifEquality(Path pdbFile, Path cifFile) { Protein pdb = Protein.load(pdbFile.toString()) Protein cif = Protein.load(cifFile.toString()) diff --git a/src/test/groovy/cz/siret/prank/program/api/impl/DafaultPrankPredictorTest.groovy b/src/test/groovy/cz/siret/prank/program/api/impl/DafaultPrankPredictorTest.groovy index d8249f32..74e17320 100644 --- a/src/test/groovy/cz/siret/prank/program/api/impl/DafaultPrankPredictorTest.groovy +++ b/src/test/groovy/cz/siret/prank/program/api/impl/DafaultPrankPredictorTest.groovy @@ -37,15 +37,19 @@ class DafaultPrankPredictorTest { Path pdb_1fbl = path dataDir, "1fbl.pdb.gz" Path cif_1fbl = path dataDir, "1fbl.cif" + Path bcif_1fbl = path dataDir, "1fbl.bcif" Path pdb_2W83 = path dataDir, "2W83.pdb" Path cif_2W83 = path dataDir, "2W83.cif.zst" + Path bcif_2W83 = path dataDir, "2W83.bcif.gz" List testFiles = [ //should be liganated proteins with easily predictable binding sites pdb_1fbl, cif_1fbl, + bcif_1fbl, pdb_2W83, cif_2W83, + bcif_2W83, path(dataDir, "liganated", "1a82a.pdb"), path(dataDir, "liganated", "1aaxa.pdb"), path(dataDir, "liganated", "1nlu.pdb"),