1.1 --- /dev/null Thu Jan 01 00:00:00 1970 +0000
1.2 +++ b/molwind-chemical/src/main/java/org/molwind/chemical/io/GraphMain2.java Thu Oct 29 15:56:19 2009 +0100
1.3 @@ -0,0 +1,91 @@
1.4 +package org.molwind.chemical.io;
1.5 +
1.6 +import java.util.HashMap;
1.7 +import java.util.Iterator;
1.8 +import java.util.Map;
1.9 +import java.io.IOException;
1.10 +import java.io.StringWriter;
1.11 +import javax.swing.JFrame;
1.12 +import java.io.File;
1.13 +import java.io.FileReader;
1.14 +
1.15 +import edu.uci.ics.jung.graph.Graph;
1.16 +import edu.uci.ics.jung.visualization.BasicVisualizationServer;
1.17 +import java.awt.Dimension;
1.18 +
1.19 +import edu.uci.ics.jung.graph.SparseMultigraph;
1.20 +import edu.uci.ics.jung.io.GraphMLWriter;
1.21 +import edu.uci.ics.jung.*;
1.22 +import edu.uci.ics.jung.graph.util.EdgeType;
1.23 +
1.24 +import edu.uci.ics.jung.graph.SparseGraph;
1.25 +
1.26 +import edu.uci.ics.jung.algorithms.layout.Layout;
1.27 +import edu.uci.ics.jung.algorithms.layout.CircleLayout;
1.28 +import org.openscience.cdk.interfaces.IMolecule;
1.29 +
1.30 +import org.molwind.util.MolwindServerConfiguration;
1.31 +import org.molwind.chemical.model.SubstructureResolver;
1.32 +import org.molwind.graph.DefaultEntityGraph;
1.33 +import org.openscience.cdk.io.iterator.IteratingMDLReader;
1.34 +import org.openscience.cdk.DefaultChemObjectBuilder;
1.35 +import java.util.Vector;
1.36 +
1.37 +
1.38 +
1.39 +public class GraphMain2{
1.40 +
1.41 +
1.42 +
1.43 + public static void main(String args[]){
1.44 +
1.45 + System.out.println(System.getProperty("java.class.path"));
1.46 +
1.47 + File[] files;
1.48 + Vector<IMolecule> molvec = new Vector<IMolecule>();
1.49 + MolwindServerConfiguration config =MolwindServerConfiguration.getInstance("/home/m164320/public_html/molwind/molwind-server/src/main/resources/molwind-config.xml");
1.50 + String[] result = config.getWorldNames();
1.51 + files = new File[result.length];
1.52 + int i = 0;
1.53 + for(String s:result){
1.54 + files[i]=new File(s);
1.55 + i++;
1.56 + }
1.57 +
1.58 +
1.59 + File source=new File("default");
1.60 + for(File f:files){
1.61 +
1.62 + if(f.getName().contains("asinex-molwind-demo.sdf")){
1.63 +
1.64 + source=f;
1.65 + break;
1.66 + }
1.67 +
1.68 +
1.69 + }
1.70 + try{
1.71 + FileReader fileReader = new FileReader(source);
1.72 + IteratingMDLReader sdfReader = new IteratingMDLReader(fileReader,DefaultChemObjectBuilder.getInstance());
1.73 + SubstructureResolver sr = new SubstructureResolver("Mother","Index");
1.74 + SDFileIterator sdfi= new SDFileIterator(files,sr);
1.75 + sdfi.setFileReader("asinex-molwind-demo.sdf");
1.76 +
1.77 + DefaultEntityGraph deg = sdfi.getDefaultEntityGraph();
1.78 + deg.viewGraph(1400);
1.79 +
1.80 +
1.81 +
1.82 +
1.83 +
1.84 + }catch (IOException e){
1.85 + e.printStackTrace();
1.86 + }
1.87 +
1.88 +
1.89 +
1.90 +
1.91 +
1.92 + }
1.93 +
1.94 +}
1.95 \ No newline at end of file
2.1 --- a/molwind-chemical/src/main/java/org/molwind/chemical/io/SDFileIterator.java Thu Oct 29 11:42:56 2009 +0100
2.2 +++ b/molwind-chemical/src/main/java/org/molwind/chemical/io/SDFileIterator.java Thu Oct 29 15:56:19 2009 +0100
2.3 @@ -154,7 +154,7 @@
2.4 * Sets the file reader
2.5 *
2.6 * @param
2.7 - * the file to be read
2.8 + * the filename of the file to be read
2.9 */
2.10 public void setFileReader(String name){
2.11 File source=null;
3.1 --- a/molwind-chemical/src/main/java/org/molwind/chemical/model/ChemicalEntity.java Thu Oct 29 11:42:56 2009 +0100
3.2 +++ b/molwind-chemical/src/main/java/org/molwind/chemical/model/ChemicalEntity.java Thu Oct 29 15:56:19 2009 +0100
3.3 @@ -251,7 +251,6 @@
3.4 }
3.5
3.6 public IMolecule getMolecule() {
3.7 - // TODO Auto-generated method stub
3.8 if (molecule != null) {
3.9 return molecule;
3.10 }
3.11 @@ -267,13 +266,8 @@
3.12 * the value of the attribute
3.13 */
3.14 public String getAttribute(final String name) {
3.15 - if(name=="ID")
3.16 - return this.id;
3.17 - if(name=="PARENT_ID")
3.18 - return this.parentId;
3.19 -
3.20 -
3.21 - return null;
3.22 + IMolecule mol = getMolecule();
3.23 + return (String) mol.getProperty(name );
3.24 }
3.25
3.26 /**
3.27 @@ -284,13 +278,10 @@
3.28 * @param value
3.29 * the value of the attribute
3.30 */
3.31 - public void setAttribute(final String name, final String value) {
3.32 - if(name.equals("ID"))
3.33 - this.id=value;
3.34 -
3.35 - if(name.equals("PARENT_ID"))
3.36 - this.parentId=value;
3.37 -
3.38 + public void setAttribute(final String name, final Object value) {
3.39 + putAttribute( name, value );
3.40 + molecule.setProperty(name,value);
3.41 }
3.42
3.43 +
3.44 }
4.1 --- a/molwind-chemical/src/main/java/org/molwind/chemical/model/SubstructureResolver.java Thu Oct 29 11:42:56 2009 +0100
4.2 +++ b/molwind-chemical/src/main/java/org/molwind/chemical/model/SubstructureResolver.java Thu Oct 29 15:56:19 2009 +0100
4.3 @@ -42,8 +42,8 @@
4.4 private EntityGraph compounds;
4.5 private boolean analyzed;
4.6
4.7 - private String idName = "ID";
4.8 - private String parentName="PARENT_ID";
4.9 + private String idName;
4.10 + private String parentName;
4.11
4.12 /**
4.13 * Creates a new Substructure resolver which uses the given attributes to
5.1 --- /dev/null Thu Jan 01 00:00:00 1970 +0000
5.2 +++ b/molwind-chemical/src/main/resources/asinex-molwind-demo.sdf Thu Oct 29 15:56:19 2009 +0100
5.3 @@ -0,0 +1,68809 @@
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