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Make CeSymm static class
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4 files changed

+221
-198
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4 files changed

+221
-198
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biojava-structure/src/main/java/demo/DemoCeSymm.java

Lines changed: 5 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -26,14 +26,14 @@
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import org.biojava.nbio.structure.Structure;
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import org.biojava.nbio.structure.StructureException;
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import org.biojava.nbio.structure.StructureTools;
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import org.biojava.nbio.structure.align.multiple.MultipleAlignment;
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import org.biojava.nbio.structure.align.multiple.util.MultipleAlignmentWriter;
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import org.biojava.nbio.structure.align.util.AtomCache;
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import org.biojava.nbio.structure.symmetry.core.QuatSymmetryResults;
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import org.biojava.nbio.structure.symmetry.internal.CESymmParameters;
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import org.biojava.nbio.structure.symmetry.internal.CESymmParameters.RefineMethod;
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import org.biojava.nbio.structure.symmetry.internal.CESymmParameters.SymmetryType;
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import org.biojava.nbio.structure.symmetry.internal.CeSymm;
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import org.biojava.nbio.structure.symmetry.internal.CeSymmResult;
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import org.biojava.nbio.structure.symmetry.utils.SymmetryTools;
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/**
@@ -81,24 +81,22 @@ public static void main(String[] args)
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Structure s = cache.getStructure(name);
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Atom[] atoms = StructureTools.getRepresentativeAtomArray(s);
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CeSymm ceSymm = new CeSymm();
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//Choose some parameters
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CESymmParameters params = (CESymmParameters) ceSymm.getParameters();
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CESymmParameters params = new CESymmParameters();
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params.setRefineMethod(RefineMethod.SINGLE);
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params.setSymmType(SymmetryType.AUTO);
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params.setOptimization(true);
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params.setSymmLevels(0);
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params.setSSEThreshold(2);
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//Run the alignment
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MultipleAlignment symmetry = ceSymm.analyze(atoms, params);
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CeSymmResult result = CeSymm.analyze(atoms, params);
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//Display the results in FatCat format
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System.out.println(MultipleAlignmentWriter.toFatCat(symmetry));
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System.out.println(MultipleAlignmentWriter.toFatCat(result.getMultipleAlignment()));
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//Obtain the point group symmetry
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QuatSymmetryResults pg = SymmetryTools.getQuaternarySymmetry(symmetry);
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QuatSymmetryResults pg = SymmetryTools.getQuaternarySymmetry(result.getMultipleAlignment());
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System.out.println("Point group internal symmetry: "+pg.getSymmetry());
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}
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