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biojava-integrationtest/src/test/java/org/biojava/nbio/structure/test/symmetry/TestQuatSymmetryDetectorExamples.java

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@@ -398,7 +398,6 @@ public void testSymDetectionWithClusteringByEntityId() throws IOException, Struc
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/**
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* A performance test that demonstrates how the SubunitClustererParameters.setUseEntityIdForSeqIdentityDetermination()
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* has a dramatic effect in runtime versus doing alignments.
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* This takes minutes with the parameter on, but hours without the parameter.
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*/
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@Ignore("This is a performance test to be run manually")
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@Test
@@ -413,14 +412,20 @@ public void testSymDetectionPerformanceLargeCapsid() throws IOException, Structu
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StructureIO.setAtomCache(cache);
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// making sure we remove all atoms but representative before we expand, otherwise memory requirements are huge
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// 6Q1F is another good example
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Structure au = StructureIO.getStructure("6NHJ");
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StructureTools.reduceToRepresentativeAtoms(au);
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BiologicalAssemblyBuilder builder = new BiologicalAssemblyBuilder();
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List<BiologicalAssemblyTransformation> transforms = au.getPDBHeader().getBioAssemblies().get(1).getTransforms();
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Structure pdb =builder.rebuildQuaternaryStructure(au, transforms, true, false);
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Structure pdb = builder.rebuildQuaternaryStructure(au, transforms, true, false);
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SubunitClustererParameters cp = new SubunitClustererParameters();
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cp.setUseEntityIdForSeqIdentityDetermination(true); // this is the parameter that makes this fast
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// This is the parameter that makes this fast, set it to false to see the difference.
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// As of git commit ed322e387cd46344a7864a, the difference in runtime is not that huge:
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// 2 minutes with true, 10 minutes with false. I observed a much larger difference before, but can't reproduce anymore - JD 2020-01-23
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cp.setUseEntityIdForSeqIdentityDetermination(true);
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cp.setClustererMethod(SubunitClustererMethod.SEQUENCE);
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QuatSymmetryParameters symmParams = new QuatSymmetryParameters();
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QuatSymmetryResults symmetry = QuatSymmetryDetector.calcGlobalSymmetry(

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