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26 | 26 | import org.biojava.nbio.structure.Structure; |
27 | 27 | import org.biojava.nbio.structure.StructureException; |
28 | 28 | import org.biojava.nbio.structure.StructureTools; |
29 | | -import org.biojava.nbio.structure.align.multiple.MultipleAlignment; |
30 | 29 | import org.biojava.nbio.structure.align.multiple.util.MultipleAlignmentWriter; |
31 | 30 | import org.biojava.nbio.structure.align.util.AtomCache; |
32 | 31 | import org.biojava.nbio.structure.symmetry.core.QuatSymmetryResults; |
33 | 32 | import org.biojava.nbio.structure.symmetry.internal.CESymmParameters; |
34 | 33 | import org.biojava.nbio.structure.symmetry.internal.CESymmParameters.RefineMethod; |
35 | 34 | import org.biojava.nbio.structure.symmetry.internal.CESymmParameters.SymmetryType; |
36 | 35 | import org.biojava.nbio.structure.symmetry.internal.CeSymm; |
| 36 | +import org.biojava.nbio.structure.symmetry.internal.CeSymmResult; |
37 | 37 | import org.biojava.nbio.structure.symmetry.utils.SymmetryTools; |
38 | 38 |
|
39 | 39 | /** |
@@ -81,24 +81,22 @@ public static void main(String[] args) |
81 | 81 | Structure s = cache.getStructure(name); |
82 | 82 | Atom[] atoms = StructureTools.getRepresentativeAtomArray(s); |
83 | 83 |
|
84 | | - CeSymm ceSymm = new CeSymm(); |
85 | | - |
86 | 84 | //Choose some parameters |
87 | | - CESymmParameters params = (CESymmParameters) ceSymm.getParameters(); |
| 85 | + CESymmParameters params = new CESymmParameters(); |
88 | 86 | params.setRefineMethod(RefineMethod.SINGLE); |
89 | 87 | params.setSymmType(SymmetryType.AUTO); |
90 | 88 | params.setOptimization(true); |
91 | 89 | params.setSymmLevels(0); |
92 | 90 | params.setSSEThreshold(2); |
93 | 91 |
|
94 | 92 | //Run the alignment |
95 | | - MultipleAlignment symmetry = ceSymm.analyze(atoms, params); |
| 93 | + CeSymmResult result = CeSymm.analyze(atoms, params); |
96 | 94 |
|
97 | 95 | //Display the results in FatCat format |
98 | | - System.out.println(MultipleAlignmentWriter.toFatCat(symmetry)); |
| 96 | + System.out.println(MultipleAlignmentWriter.toFatCat(result.getMultipleAlignment())); |
99 | 97 |
|
100 | 98 | //Obtain the point group symmetry |
101 | | - QuatSymmetryResults pg = SymmetryTools.getQuaternarySymmetry(symmetry); |
| 99 | + QuatSymmetryResults pg = SymmetryTools.getQuaternarySymmetry(result.getMultipleAlignment()); |
102 | 100 | System.out.println("Point group internal symmetry: "+pg.getSymmetry()); |
103 | 101 | } |
104 | 102 |
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