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[Cdk-commits] CVS: cdk/src/org/openscience/cdk/test CDKTests.java,1.18,1.19 HOSECodeTest.java,1.14,1.15
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From: Christoph S. <ste...@us...> - 2003-02-26 14:08:04
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Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test
In directory sc8-pr-cvs1:/tmp/cvs-serv2129/org/openscience/cdk/test
Modified Files:
CDKTests.java HOSECodeTest.java
Log Message:
Better HOSECode Junit test
Index: CDKTests.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/CDKTests.java,v
retrieving revision 1.18
retrieving revision 1.19
diff -u -r1.18 -r1.19
--- CDKTests.java 11 Feb 2003 16:48:51 -0000 1.18
+++ CDKTests.java 26 Feb 2003 14:07:59 -0000 1.19
@@ -76,7 +76,7 @@
suite.addTest(UniversalIsomorphismTesterTest.suite());
// from cdk.test.aromaticity
suite.addTest(HueckelAromaticityDetectorTest.suite());
-
+ suite.addTest(HOSECodeTest.suite());
return suite;
}
Index: HOSECodeTest.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/HOSECodeTest.java,v
retrieving revision 1.14
retrieving revision 1.15
diff -u -r1.14 -r1.15
--- HOSECodeTest.java 26 Feb 2003 13:11:07 -0000 1.14
+++ HOSECodeTest.java 26 Feb 2003 14:08:00 -0000 1.15
@@ -46,20 +46,47 @@
import java.util.*;
import java.awt.*;
+import junit.framework.*;
+
/**
* Tests the HOSECode genertor. This is *not* a JUnit test class!
*
*@author steinbeck
*@created November 16, 2002
*/
-public class HOSECodeTest
+public class HOSECodeTest extends TestCase
{
+
+ static boolean standAlone = false;
+
+
+ /**
+ * Constructor for the HOSECodeTest object
+ *
+ *@param name Description of the Parameter
+ */
+ public HOSECodeTest(String name) {
+ super(name);
+ }
+
+ /**
+ * A unit test suite for JUnit
+ *
+ *@return The test suite
+ */
+ public static Test suite()
+ {
+ return new TestSuite(HOSECodeTest.class);
+ }
+
+
+
/**
* A unit test for JUnit
*
*@return Description of the Return Value
*/
- public boolean test1()
+ public void test1()
{
Molecule molecule;
String s = null;
@@ -70,18 +97,16 @@
//display(molecule);
isAromatic = HueckelAromaticityDetector.detectAromaticity(molecule);
HOSECodeGenerator hcg = new HOSECodeGenerator();
- System.out.println("Listing 1-sphere HOSE codes for Indole:\n");
+ //System.out.println("Listing 1-sphere HOSE codes for Indole:\n");
for (int f = 0; f < molecule.getAtomCount(); f++)
{
s = hcg.getHOSECode(molecule, molecule.getAtomAt(f), 1);
- System.out.println("Atom " + (f + 1) + ": " + s);
+ //System.out.println("Atom " + (f + 1) + ": " + s);
}
} catch (Exception exc)
{
exc.printStackTrace();
}
-
- return true;
}
@@ -91,7 +116,7 @@
*
*@return Description of the Return Value
*/
- public boolean test2()
+ public void test2()
{
try
{
@@ -99,20 +124,18 @@
//display(molecule);
boolean isAromatic = HueckelAromaticityDetector.detectAromaticity(molecule);
HOSECodeGenerator hcg = new HOSECodeGenerator();
- System.out.println("Listing 1-sphere HOSE codes for Indole:\n");
+ //System.out.println("Listing 1-sphere HOSE codes for Indole:\n");
String s = null;
for (int f = 0; f < molecule.getAtomCount(); f++)
{
s = hcg.getHOSECode(molecule, molecule.getAtomAt(f), 4);
- System.out.println("Atom " + (f + 1) + ": " + s);
+ //System.out.println("Atom " + (f + 1) + ": " + s);
}
} catch (Exception exc)
{
exc.printStackTrace();
- return false;
}
- return true;
}
/**
@@ -120,7 +143,7 @@
*
*@return Description of the Return Value
*/
- public boolean test3()
+ public void test3()
{
try
{
@@ -132,23 +155,20 @@
for (int f = 0; f < molecule.getAtomCount(); f++)
{
s = hcg.getHOSECode(molecule, molecule.getAtomAt(f), 4);
- System.out.println("Atom " + (f + 1) + ": " + s);
+ //System.out.println("Atom " + (f + 1) + ": " + s);
}
} catch (Exception exc)
{
exc.printStackTrace();
- return false;
}
-
- return true;
- }
+}
/**
* A unit test for JUnit
*
*@return Description of the Return Value
*/
- public boolean test4()
+ public void test4()
{
try
{
@@ -160,22 +180,52 @@
for (int f = 0; f < molecule.getAtomCount(); f++)
{
s = hcg.getHOSECode(molecule, molecule.getAtomAt(f), 4);
- System.out.println("Atom " + (f + 1) + ": " + s);
+ //System.out.println("Atom " + (f + 1) + ": " + s);
}
} catch (Exception exc)
{
exc.printStackTrace();
- return false;
+
}
- return true;
}
- public boolean test5()
+ public void test5()
{
Molecule molecule = null;
HOSECodeGenerator hcg = null;
+ String[] codes = {
+ "C-4;CCO(CCC,CO,/CC,CCO,,&,/*C,CC,&CC,&O,)",
+ "C-4;CCO(CO,C,/CCC,,&CC/C&O,CC,,,)",
+ "C-4;CCCC(CC,CCO,CO,/*C,CC,&O,CCC,,&O,/*C*O,&C,&O,C,&,,,)",
+ "O-2;C(CC/CCC,CO/CCO,CC,,&,)",
+ "C-4;CC(CCC,CO/CCO,,,&O,/C&C,CO,,)",
+ "O-2;C(CC/CO,C/CCC,,&CC)",
+ "C-4;CCCO(OC,CCC,CCC,/C,CO,C&,CO,,&,,/=OC,&C,C,*C,&O,)",
+ "C-4;CCC(*C,CC,CCC/*C*O,&C,CO,C&O,CO,/*C&,*C,=O&,&O,&,CCC,,&O,)",
+ "C-4;C(CCC/CC,CCO,CO/*C,CC,CCC,&O,,&O,)",
+ "C-4;CCCC(CCO,C,,/CCC,CO,,&O/CC,&O,,&O,C,)",
+ "C-4;COC(OC,C,CCO/C,CC,=OC,&CC,CCC,/=O&,&C,C&,,,CO,,&,,)",
+ "O-2;C(CCC/CCC,CO,CCC/CC,CO,,&O,C,&,,)",
+ "C-4;CCC(CC,CC,OC/*C*C,=O&,*&,CCC,&,&O/*&*O,*C,,&CO,CO,,C)",
+ "C-4;*CC(*C*O,CC/*CC,*C,CCC,&C/*&,&C,*&,CCO,CO,,&O)",
+ "C-4;C(CCC/CCO,C,/CCC,CO,,&O)",
+ "C-4;C(CCC/CCO,C,/CCC,CO,,&O)",
+ "C-4;CCO(CC,OC,C/C&,CC,C,&CO,=O&/*C*C,*&,&CC,=OC,CCC,,)",
+ "O-2;CC(=OC,CC/,,CCO,CO/CCC,CCC,,&C,C)",
+ "C-4;CCC(*C*C,=OO,CC/*O*C,*C,,&,&C,C&/*&,&,*&,CCC,&O)",
+ "C-3;*C*O*C(*CC,*C,C/*&,CC,*&,C&/,=OO,&C,CCC)",
+ "O-2;CC(C=O,CC/C&,,C&,CO/*C*C,CC,&CO,C)",
+ "C-3;=OOC(,C,/CC/CCO,CO)",
+ "C-3;*C*CC(*O*C,*C,CC/*&,C,*&,=OO,&C/,C&,,&,C&)",
+ "C-3;C=OO(CC,,C/*C*C,C&,&C/*C*O,*C,C&,CO)",
+ "O-2;*C*C(*C*C,*C/*&C,C,*&/,CC,C&)",
+ "C-4;C(=OO/,C/CC)",
+ "O-1;=C(OC/C,/CC)",
+ "C-3;*C*C(*CC,*O/*&*C,CC,*&/,C,=OO,&C)",
+ "O-1;=C(CO/CC,C/*C*C,C&,C&)",
+ "C-3;*C*O(*C,*C/*&C,*&*C/,CC,C)"};
try
{
@@ -188,66 +238,64 @@
boolean isAromatic = HueckelAromaticityDetector.detectAromaticity(molecule);
for (int f = 0; f < molecule.getAtomCount(); f++)
{
- System.out.println("Atom " + molecule.getAtomAt(f).getSymbol() + "-" + (f + 1) + " isAromatic? " + molecule.getAtomAt(f).flags[CDKConstants.ISAROMATIC]);
+ //System.out.println("Atom " + molecule.getAtomAt(f).getSymbol() + "-" + (f + 1) + " isAromatic? " + molecule.getAtomAt(f).flags[CDKConstants.ISAROMATIC]);
}
for (int f = 0; f < molecule.getBondCount(); f++)
{
- System.out.println("Bond " + "-" + (f + 1) + " isAromatic? " + molecule.getBondAt(f).flags[CDKConstants.ISAROMATIC]);
+ //System.out.println("Bond " + "-" + (f + 1) + " isAromatic? " + molecule.getBondAt(f).flags[CDKConstants.ISAROMATIC]);
}
hcg = new HOSECodeGenerator();
String s = null;
for (int f = 0; f < molecule.getAtomCount(); f++)
{
- System.out.println("Atom " + molecule.getAtomAt(f).getSymbol() + "-" + (f + 1));
- if(molecule.getAtomAt(f).getSymbol().equals("C"))
- {
- s = hcg.getHOSECode(molecule, molecule.getAtomAt(f), 4);
- System.out.println(s);
- }
+ //System.out.println("Atom " + molecule.getAtomAt(f).getSymbol() + "-" + (f + 1));
+ s = hcg.getHOSECode(molecule, molecule.getAtomAt(f), 4);
+ assertTrue(s.equals(codes[f]));
+ //System.out.println(s);
}
} catch (Exception exc)
{
exc.printStackTrace();
- return false;
- }
-
- JFrame frame = new JFrame("HOSECodeTest");
- frame.setDefaultCloseOperation(WindowConstants.EXIT_ON_CLOSE);
- frame.getContentPane().setLayout(new BorderLayout());
- DefaultMutableTreeNode top = hcg.getRootNode();
- StructureDiagramGenerator sdg = new StructureDiagramGenerator();
- MoleculeViewer2D mv = new MoleculeViewer2D();
- Renderer2DModel r2dm = mv.getRenderer2DModel();
- r2dm.setDrawNumbers(true);
-
- try
- {
- sdg.setMolecule((Molecule) molecule.clone());
- sdg.generateCoordinates(new Vector2d(0, 1));
- mv.setAtomContainer(sdg.getMolecule());
- //mv.display();
- } catch (Exception exc)
- {
- System.out.println("*** Exit due to an unexpected error during coordinate generation ***");
- exc.printStackTrace();
}
-
- final JTree tree = new JTree(top);
- JScrollPane treeView = new JScrollPane(tree);
- frame.getContentPane().add("West", treeView);
- mv.setPreferredSize(new Dimension(400,400));
- frame.getContentPane().add("Center", mv);
- for (int f = 0; f < tree.getRowCount(); f ++)
+ if (standAlone)
{
- tree.expandRow(f);
+ JFrame frame = new JFrame("HOSECodeTest");
+ frame.setDefaultCloseOperation(WindowConstants.EXIT_ON_CLOSE);
+ frame.getContentPane().setLayout(new BorderLayout());
+ DefaultMutableTreeNode top = hcg.getRootNode();
+ StructureDiagramGenerator sdg = new StructureDiagramGenerator();
+ MoleculeViewer2D mv = new MoleculeViewer2D();
+ Renderer2DModel r2dm = mv.getRenderer2DModel();
+ r2dm.setDrawNumbers(true);
+
+ try
+ {
+ sdg.setMolecule((Molecule) molecule.clone());
+ sdg.generateCoordinates(new Vector2d(0, 1));
+ mv.setAtomContainer(sdg.getMolecule());
+ //mv.display();
+ } catch (Exception exc)
+ {
+ //System.out.println("*** Exit due to an unexpected error during coordinate generation ***");
+ exc.printStackTrace();
+ }
+
+ final JTree tree = new JTree(top);
+ JScrollPane treeView = new JScrollPane(tree);
+ frame.getContentPane().add("West", treeView);
+ mv.setPreferredSize(new Dimension(400,400));
+ frame.getContentPane().add("Center", mv);
+ for (int f = 0; f < tree.getRowCount(); f ++)
+ {
+ tree.expandRow(f);
+ }
+ frame.pack();
+ frame.show();
}
- frame.pack();
- frame.show();
- return true;
}
- public boolean testBug655169()
+ public void testBug655169()
{
Molecule molecule = null;
HOSECodeGenerator hcg = null;
@@ -260,21 +308,20 @@
String s = null;
for (int f = 0; f < molecule.getAtomCount(); f++)
{
- System.out.println("Atom " + molecule.getAtomAt(f).getSymbol() + "-" + (f + 1));
+ //System.out.println("Atom " + molecule.getAtomAt(f).getSymbol() + "-" + (f + 1));
s = hcg.getHOSECode(molecule, molecule.getAtomAt(f), 4);
- System.out.println(molecule.getAtomAt(f).flags[CDKConstants.ISAROMATIC]);
- System.out.println(s);
+ //System.out.println(molecule.getAtomAt(f).flags[CDKConstants.ISAROMATIC]);
+ //System.out.println(s);
}
Bond[] bonds = molecule.getBonds();
for (int f = 0; f < bonds.length; f++)
{
- System.out.println(bonds[f].flags[CDKConstants.ISAROMATIC]);
+ //System.out.println(bonds[f].flags[CDKConstants.ISAROMATIC]);
}
} catch (Exception exc)
{
exc.printStackTrace();
- return false;
}
JFrame frame = new JFrame("HOSECodeTest");
@@ -294,7 +341,7 @@
//mv.display();
} catch (Exception exc)
{
- System.out.println("*** Exit due to an unexpected error during coordinate generation ***");
+ //System.out.println("*** Exit due to an unexpected error during coordinate generation ***");
exc.printStackTrace();
}
@@ -309,8 +356,6 @@
}
frame.pack();
frame.show();
- return true;
-
}
private void assembleNodes(DefaultMutableTreeNode top, HOSECodeGenerator hcg)
@@ -353,7 +398,8 @@
*/
public static void main(String[] args)
{
- HOSECodeTest hct = new HOSECodeTest();
+ standAlone = true;
+ HOSECodeTest hct = new HOSECodeTest("HOSECodeTest");
//hct.test1();
//hct.test2();
//hct.test3();
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