public class EquivalentClassPartitioner extends Object
Constructor and Description |
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EquivalentClassPartitioner()
Constructor for the TopologicalEquivalentClass object.
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EquivalentClassPartitioner(IAtomContainer atomContainer)
Constructor for the TopologicalEquivalentClass object.
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Modifier and Type | Method and Description |
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double[][] |
buildBondMatrix()
Build bond matrix.
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double[][] |
buildNodeMatrix(double[] nodeSequence)
Build node Matrix.
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double[][] |
buildTrialNodeMatrix(double[] weight)
Build trial node Matrix.
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double[] |
buildWeightMatrix(double[][] nodeMatrix,
double[][] bondMatrix)
Build weight array for the given node matrix and bond matrix.
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int |
checkDiffNumber(double[] weight)
Get different number of the given number.
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int[] |
findTopoEquivClass(double[] weight)
Find the topological equivalent class for the given weight.
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int[] |
getEquivalentClass(double[] weight)
Get the final equivalent class.
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int[] |
getTopoEquivClassbyHuXu(IAtomContainer atomContainer)
Get the topological equivalent class of the molecule.
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double[] |
prepareNode(IAtomContainer atomContainer)
Prepare the node identifier.
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public EquivalentClassPartitioner()
public EquivalentClassPartitioner(IAtomContainer atomContainer)
public int[] getTopoEquivClassbyHuXu(IAtomContainer atomContainer) throws NoSuchAtomException
atomContainer
- atoms and bonds of the moleculeNoSuchAtomException
public double[] prepareNode(IAtomContainer atomContainer)
atomContainer
- atoms and bonds of the moleculepublic double[][] buildNodeMatrix(double[] nodeSequence)
nodeSequence
- an array contains node number for each atompublic double[][] buildTrialNodeMatrix(double[] weight)
weight
- an array contains the weight of atompublic double[][] buildBondMatrix()
public double[] buildWeightMatrix(double[][] nodeMatrix, double[][] bondMatrix)
nodeMatrix
- array contains node informationbondMatrix
- array contains bond informationpublic int checkDiffNumber(double[] weight)
weight
- array contains weight of the nodespublic int[] getEquivalentClass(double[] weight)
weight
- array contains weight of the nodespublic int[] findTopoEquivClass(double[] weight)
weight
- array contains weight of the nodesCopyright © 2021. All rights reserved.