test_class.declarator: builder = SilentChemObjectBuilder.getInstance()
test_class.modifier: private
test_class.original_string: private IChemObjectBuilder      builder = SilentChemObjectBuilder.getInstance();
test_class.type: IChemObjectBuilder
test_class.var_name: builder
test_class.declarator: lpcheck = new LonePairElectronChecker()
test_class.modifier: private
test_class.original_string: private LonePairElectronChecker lpcheck = new LonePairElectronChecker();
test_class.type: LonePairElectronChecker
test_class.var_name: lpcheck
test_class.file: descriptor/qsaratomic/src/test/java/org/openscience/cdk/qsar/descriptors/atomic/SigmaElectronegativityDescriptorTest.java
test_class.identifier: SigmaElectronegativityDescriptorTest
test_class.superclass: extends AtomicDescriptorTest
test_case.body: @Test
      public void testSigmaElectronegativityDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
          double[] testResult = {8.7177, 11.306};/*
                                                  * from Petra online:
                                                  * http://www2.
                                                  * chemie.uni-erlangen
                                                  * .de/services
                                                  * /petra/smiles.phtml
                                                  */
          IAtomicDescriptor descriptor = new SigmaElectronegativityDescriptor();
          Integer[] params = new Integer[1];
  
          SmilesParser sp = new SmilesParser(builder);
          IAtomContainer mol = sp.parseSmiles("CF");
          addExplicitHydrogens(mol);
  
          for (int i = 0; i < 2; i++) {
              params[0] = 6;
              descriptor.setParameters(params);
              double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue();
              Assert.assertEquals(testResult[i], result, 0.01);
          }
  
      }
test_case.class_method_signature: SigmaElectronegativityDescriptorTest.testSigmaElectronegativityDescriptor()
test_case.full_signature: @Test public void testSigmaElectronegativityDescriptor()
test_case.identifier: testSigmaElectronegativityDescriptor
test_case.invocations: parseSmiles addExplicitHydrogens setParameters doubleValue getValue calculate getAtom assertEquals
test_case.modifiers: @Test public
test_case.parameters: ()
test_case.return: void
test_case.signature: void testSigmaElectronegativityDescriptor()
focal_class.declarator: maxIterations   = 0
focal_class.modifier: private
focal_class.original_string: private int                   maxIterations   = 0;
focal_class.type: int
focal_class.var_name: maxIterations
focal_class.declarator: NAMES = {"elecSigmA"}
focal_class.modifier: private static final
focal_class.original_string: private static final String[] NAMES = {"elecSigmA"};
focal_class.type: String[]
focal_class.var_name: NAMES
focal_class.declarator: electronegativity
focal_class.modifier: private
focal_class.original_string: private Electronegativity     electronegativity;
focal_class.type: Electronegativity
focal_class.var_name: electronegativity
focal_class.file: descriptor/qsaratomic/src/main/java/org/openscience/cdk/qsar/descriptors/atomic/SigmaElectronegativityDescriptor.java
focal_class.identifier: SigmaElectronegativityDescriptor
focal_class.interfaces: implements IAtomicDescriptor
focal_class.class_method_signature: SigmaElectronegativityDescriptor.SigmaElectronegativityDescriptor()
focal_class.full_signature: public  SigmaElectronegativityDescriptor()
focal_class.identifier: SigmaElectronegativityDescriptor
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.signature:  SigmaElectronegativityDescriptor()
focal_class.class_method_signature: SigmaElectronegativityDescriptor.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: SigmaElectronegativityDescriptor.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: SigmaElectronegativityDescriptor.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: SigmaElectronegativityDescriptor.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: SigmaElectronegativityDescriptor.calculate(IAtom atom, IAtomContainer ac)
focal_class.full_signature: @Override public DescriptorValue calculate(IAtom atom, IAtomContainer ac)
focal_class.identifier: calculate
focal_class.modifiers: @Override public
focal_class.parameters: (IAtom atom, IAtomContainer ac)
focal_class.return: DescriptorValue
focal_class.signature: DescriptorValue calculate(IAtom atom, IAtomContainer ac)
focal_class.class_method_signature: SigmaElectronegativityDescriptor.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: SigmaElectronegativityDescriptor.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.superclass: extends AbstractAtomicDescriptor
focal_method.body: public SigmaElectronegativityDescriptor() {
          electronegativity = new Electronegativity();
      }
focal_method.class_method_signature: SigmaElectronegativityDescriptor.SigmaElectronegativityDescriptor()
focal_method.full_signature: public  SigmaElectronegativityDescriptor()
focal_method.identifier: SigmaElectronegativityDescriptor
focal_method.modifiers: public
focal_method.parameters: ()
focal_method.signature:  SigmaElectronegativityDescriptor()