test_class.file: descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/PetitjeanShapeIndexDescriptorTest.java
test_class.identifier: PetitjeanShapeIndexDescriptorTest
test_class.superclass: extends MolecularDescriptorTest
test_case.body: @Test
      public void testPetitjeanShapeIndexDescriptor() throws ClassNotFoundException, CDKException, Exception {
          // first molecule is nbutane, second is naphthalene
          String filename = "data/mdl/petitejean.sdf";
          InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
          ISimpleChemObjectReader reader = new MDLV2000Reader(ins);
          ChemFile content = (ChemFile) reader.read((ChemObject) new ChemFile());
          List cList = ChemFileManipulator.getAllAtomContainers(content);
          IAtomContainer ac = (IAtomContainer) cList.get(0);
  
          DescriptorValue result = descriptor.calculate(ac);
          DoubleArrayResult dar = (DoubleArrayResult) result.getValue();
          Assert.assertEquals(0.5, dar.get(0), 0.00001);
          Assert.assertEquals(0.606477, dar.get(1), 0.000001);
  
          ac = (IAtomContainer) cList.get(1);
          result = descriptor.calculate(ac);
          dar = (DoubleArrayResult) result.getValue();
          Assert.assertEquals(0.666666, dar.get(0), 0.000001);
          Assert.assertEquals(0.845452, dar.get(1), 0.000001);
  
      }
test_case.class_method_signature: PetitjeanShapeIndexDescriptorTest.testPetitjeanShapeIndexDescriptor()
test_case.full_signature: @Test public void testPetitjeanShapeIndexDescriptor()
test_case.identifier: testPetitjeanShapeIndexDescriptor
test_case.invocations: getResourceAsStream getClassLoader getClass read getAllAtomContainers get calculate getValue assertEquals get assertEquals get get calculate getValue assertEquals get assertEquals get
test_case.modifiers: @Test public
test_case.parameters: ()
test_case.return: void
test_case.signature: void testPetitjeanShapeIndexDescriptor()
focal_class.declarator: NAMES = {"topoShape", "geomShape"}
focal_class.modifier: private static final
focal_class.original_string: private static final String[] NAMES = {"topoShape", "geomShape"};
focal_class.type: String[]
focal_class.var_name: NAMES
focal_class.file: descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/PetitjeanShapeIndexDescriptor.java
focal_class.identifier: PetitjeanShapeIndexDescriptor
focal_class.interfaces: implements IMolecularDescriptor
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.PetitjeanShapeIndexDescriptor()
focal_class.full_signature: public  PetitjeanShapeIndexDescriptor()
focal_class.identifier: PetitjeanShapeIndexDescriptor
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.signature:  PetitjeanShapeIndexDescriptor()
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.getSpecification()
focal_class.full_signature: @Override public DescriptorSpecification getSpecification()
focal_class.identifier: getSpecification
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: DescriptorSpecification
focal_class.signature: DescriptorSpecification getSpecification()
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.setParameters(Object[] params)
focal_class.full_signature: @Override public void setParameters(Object[] params)
focal_class.identifier: setParameters
focal_class.modifiers: @Override public
focal_class.parameters: (Object[] params)
focal_class.return: void
focal_class.signature: void setParameters(Object[] params)
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.getParameters()
focal_class.full_signature: @Override public Object[] getParameters()
focal_class.identifier: getParameters
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: Object[]
focal_class.signature: Object[] getParameters()
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.getDescriptorNames()
focal_class.full_signature: @Override public String[] getDescriptorNames()
focal_class.identifier: getDescriptorNames
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: String[]
focal_class.signature: String[] getDescriptorNames()
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.getParameterNames()
focal_class.full_signature: @Override public String[] getParameterNames()
focal_class.identifier: getParameterNames
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: String[]
focal_class.signature: String[] getParameterNames()
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.getParameterType(String name)
focal_class.full_signature: @Override public Object getParameterType(String name)
focal_class.identifier: getParameterType
focal_class.modifiers: @Override public
focal_class.parameters: (String name)
focal_class.return: Object
focal_class.signature: Object getParameterType(String name)
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.calculate(IAtomContainer container)
focal_class.full_signature: @Override public DescriptorValue calculate(IAtomContainer container)
focal_class.identifier: calculate
focal_class.modifiers: @Override public
focal_class.parameters: (IAtomContainer container)
focal_class.return: DescriptorValue
focal_class.signature: DescriptorValue calculate(IAtomContainer container)
focal_class.class_method_signature: PetitjeanShapeIndexDescriptor.getDescriptorResultType()
focal_class.full_signature: @Override public IDescriptorResult getDescriptorResultType()
focal_class.identifier: getDescriptorResultType
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: IDescriptorResult
focal_class.signature: IDescriptorResult getDescriptorResultType()
focal_class.superclass: extends AbstractMolecularDescriptor
focal_method.body: public PetitjeanShapeIndexDescriptor() {}
focal_method.class_method_signature: PetitjeanShapeIndexDescriptor.PetitjeanShapeIndexDescriptor()
focal_method.full_signature: public  PetitjeanShapeIndexDescriptor()
focal_method.identifier: PetitjeanShapeIndexDescriptor
focal_method.modifiers: public
focal_method.parameters: ()
focal_method.signature:  PetitjeanShapeIndexDescriptor()