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org.openscience.compchem
Class DataStructureTools  

java.lang.Object
  org.openscience.compchem.DataStructureTools

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public class DataStructureTools

extends java.lang.Object

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Field Summary
static int	INFINITY

 

Constructor Summary

DataStructureTools()

 

Method Summary
static java.lang.String	analyseSetOfNodes(Node[] setOfNodes)           Analyses a set of Nodes that has been changed or recently loaded and returns a molecular formula
static Node[]	cloneAtomSet(Node[] thisSet)
static int[][]	cloneInt2D(int[][] int2D)           returns a duplicate of a symmetrical 2D array of integers.
static int[][]	computeEdges(int[][] contab)           Remove the bond order values from the connection table and make the weight of all edges equal to one
static int[][]	createConnectionTable(Node[] setOfNodes)           Constructs the connection table from the node and bond list of this set of nodes
static int[][]	getAllPairsShortestPaths(int[][] ct)           Returns an integer matrix containing the shortest paths of all pairs of nodes in setOfNodes
static int[][]	getAllPairsShortestPaths(Node[] setOfNodes)           Returns an integer matrix containing the shortest paths of all pairs of nodes in setOfNodes
private static int[][][]	initPaths(int[][] edges)           Helper method for getAllPairsShortestPaths.
static void	printInt2D(int[][] contab)           Lists a 2D array of int values to the System console
static void	removeIsomorphism(java.util.Vector structures)
static void	reportConnectionTable(Node[] setOfNodes)           Lists the connection table extracted from the node and bond list of this set of nodes to the System console
static void	synchronizeBonds(Node[] as, int[][] int2D)           Copies the information stored in the connection table back into the nodeTable and bondTable arrays of the set of Nodes
static void	synchronizeConnectionTable(int[][] contab)           Synchronizes the lower half of a connection table according to the values in the upper half

 

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

 

Field Detail

INFINITY

public static int INFINITY

Constructor Detail

DataStructureTools

public DataStructureTools()

Method Detail

analyseSetOfNodes

public static java.lang.String analyseSetOfNodes(Node[] setOfNodes)

Analyses a set of Nodes that has been changed or recently loaded and returns a molecular formula

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reportConnectionTable

public static void reportConnectionTable(Node[] setOfNodes)

Lists the connection table extracted from the node and bond list of this set of nodes to the System console

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printInt2D

public static void printInt2D(int[][] contab)

Lists a 2D array of int values to the System console

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createConnectionTable

public static int[][] createConnectionTable(Node[] setOfNodes)

Constructs the connection table from the node and bond list of this set of nodes

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getAllPairsShortestPaths

public static int[][] getAllPairsShortestPaths(Node[] setOfNodes)

Returns an integer matrix containing the shortest paths of all pairs of nodes in setOfNodes

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getAllPairsShortestPaths

public static int[][] getAllPairsShortestPaths(int[][] ct)

Returns an integer matrix containing the shortest paths of all pairs of nodes in setOfNodes

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initPaths

private static int[][][] initPaths(int[][] edges)

Helper method for getAllPairsShortestPaths. Initializes

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synchronizeConnectionTable

public static void synchronizeConnectionTable(int[][] contab)

Synchronizes the lower half of a connection table according to the values in the upper half

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cloneInt2D

public static int[][] cloneInt2D(int[][] int2D)

returns a duplicate of a symmetrical 2D array of integers. One could probably use System.arraycopy in the inner loop

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computeEdges

public static int[][] computeEdges(int[][] contab)

Remove the bond order values from the connection table and make the weight of all edges equal to one

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cloneAtomSet

public static Node[] cloneAtomSet(Node[] thisSet)

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synchronizeBonds

public static void synchronizeBonds(Node[] as,
                                    int[][] int2D)

Copies the information stored in the connection table back into the nodeTable and bondTable arrays of the set of Nodes

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removeIsomorphism

public static void removeIsomorphism(java.util.Vector structures)

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Overview  Package   Class  Use  Deprecated  Index
Home >> All >> org >> openscience >> [ compchem overview ]	PREV CLASS  NEXT CLASS
SUMMARY:  JAVADOC |  SOURCE |  DOWNLOAD | NESTED | FIELD | CONSTR | METHOD	DETAIL: FIELD | CONSTR | METHOD

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