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: tool/charges/src/test/java/org/openscience/cdk/charges/GasteigerPEPEPartialChargesTest.java
test_class.identifier: GasteigerPEPEPartialChargesTest
test_class.superclass: extends CDKTestCase
test_case.body: @Test
      public void testGetMaxResoStruc() throws Exception {
  
          GasteigerPEPEPartialCharges peoe = new GasteigerPEPEPartialCharges();
  
          Assert.assertEquals(50, peoe.getMaxResoStruc());
  
      }
test_case.class_method_signature: GasteigerPEPEPartialChargesTest.testGetMaxResoStruc()
test_case.full_signature: @Test public void testGetMaxResoStruc()
test_case.identifier: testGetMaxResoStruc
test_case.invocations: assertEquals getMaxResoStruc
test_case.modifiers: @Test public
test_case.parameters: ()
test_case.return: void
test_case.signature: void testGetMaxResoStruc()
focal_class.declarator: MX_ITERATIONS = 8
focal_class.modifier: private
focal_class.original_string: private int                 MX_ITERATIONS = 8;
focal_class.type: int
focal_class.var_name: MX_ITERATIONS
focal_class.declarator: MX_RESON      = 50
focal_class.modifier: private
focal_class.original_string: private int                 MX_RESON      = 50;
focal_class.type: int
focal_class.var_name: MX_RESON
focal_class.declarator: STEP_SIZE     = 5
focal_class.modifier: private
focal_class.original_string: private int                 STEP_SIZE     = 5;
focal_class.type: int
focal_class.var_name: STEP_SIZE
focal_class.declarator: factory
focal_class.modifier: private
focal_class.original_string: private AtomTypeFactory     factory;
focal_class.type: AtomTypeFactory
focal_class.var_name: factory
focal_class.declarator: ISCHANGEDFC   = 0x1
focal_class.modifier: private static
focal_class.original_string: private static int          ISCHANGEDFC   = 0x1;
focal_class.type: int
focal_class.var_name: ISCHANGEDFC
focal_class.declarator: fE            = 1.1
focal_class.modifier: private
focal_class.original_string: private double              fE            = 1.1;
focal_class.type: double
focal_class.var_name: fE
focal_class.declarator: fS            = 0.37
focal_class.modifier: private
focal_class.original_string: private double              fS            = 0.37;
focal_class.type: double
focal_class.var_name: fS
focal_class.declarator: logger        = LoggingToolFactory.createLoggingTool(GasteigerPEPEPartialCharges.class)
focal_class.modifier: private static
focal_class.original_string: private static ILoggingTool logger        = LoggingToolFactory.createLoggingTool(GasteigerPEPEPartialCharges.class);
focal_class.type: ILoggingTool
focal_class.var_name: logger
focal_class.file: tool/charges/src/main/java/org/openscience/cdk/charges/GasteigerPEPEPartialCharges.java
focal_class.identifier: GasteigerPEPEPartialCharges
focal_class.interfaces: implements IChargeCalculator
focal_class.class_method_signature: GasteigerPEPEPartialCharges.GasteigerPEPEPartialCharges()
focal_class.full_signature: public  GasteigerPEPEPartialCharges()
focal_class.identifier: GasteigerPEPEPartialCharges
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.signature:  GasteigerPEPEPartialCharges()
focal_class.class_method_signature: GasteigerPEPEPartialCharges.setMaxGasteigerIters(int iters)
focal_class.full_signature: public void setMaxGasteigerIters(int iters)
focal_class.identifier: setMaxGasteigerIters
focal_class.modifiers: public
focal_class.parameters: (int iters)
focal_class.return: void
focal_class.signature: void setMaxGasteigerIters(int iters)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.setMaxResoStruc(int numbReson)
focal_class.full_signature: public void setMaxResoStruc(int numbReson)
focal_class.identifier: setMaxResoStruc
focal_class.modifiers: public
focal_class.parameters: (int numbReson)
focal_class.return: void
focal_class.signature: void setMaxResoStruc(int numbReson)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.getMaxGasteigerIters()
focal_class.full_signature: public int getMaxGasteigerIters()
focal_class.identifier: getMaxGasteigerIters
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.return: int
focal_class.signature: int getMaxGasteigerIters()
focal_class.class_method_signature: GasteigerPEPEPartialCharges.getMaxResoStruc()
focal_class.full_signature: public int getMaxResoStruc()
focal_class.identifier: getMaxResoStruc
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.return: int
focal_class.signature: int getMaxResoStruc()
focal_class.class_method_signature: GasteigerPEPEPartialCharges.assignGasteigerPiPartialCharges(IAtomContainer ac, boolean setCharge)
focal_class.full_signature: public IAtomContainer assignGasteigerPiPartialCharges(IAtomContainer ac, boolean setCharge)
focal_class.identifier: assignGasteigerPiPartialCharges
focal_class.modifiers: public
focal_class.parameters: (IAtomContainer ac, boolean setCharge)
focal_class.return: IAtomContainer
focal_class.signature: IAtomContainer assignGasteigerPiPartialCharges(IAtomContainer ac, boolean setCharge)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.calculateCharges(IAtomContainer container)
focal_class.full_signature: @Override public void calculateCharges(IAtomContainer container)
focal_class.identifier: calculateCharges
focal_class.modifiers: @Override public
focal_class.parameters: (IAtomContainer container)
focal_class.return: void
focal_class.signature: void calculateCharges(IAtomContainer container)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.removingFlagsAromaticity(IAtomContainer ac)
focal_class.full_signature: private IAtomContainer removingFlagsAromaticity(IAtomContainer ac)
focal_class.identifier: removingFlagsAromaticity
focal_class.modifiers: private
focal_class.parameters: (IAtomContainer ac)
focal_class.return: IAtomContainer
focal_class.signature: IAtomContainer removingFlagsAromaticity(IAtomContainer ac)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.setFlags(IAtomContainer container, IAtomContainer ac, boolean b)
focal_class.full_signature: private IAtomContainer setFlags(IAtomContainer container, IAtomContainer ac, boolean b)
focal_class.identifier: setFlags
focal_class.modifiers: private
focal_class.parameters: (IAtomContainer container, IAtomContainer ac, boolean b)
focal_class.return: IAtomContainer
focal_class.signature: IAtomContainer setFlags(IAtomContainer container, IAtomContainer ac, boolean b)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.setAntiFlags(IAtomContainer container, IAtomContainer ac, int number, boolean b)
focal_class.full_signature: private IAtomContainer setAntiFlags(IAtomContainer container, IAtomContainer ac, int number, boolean b)
focal_class.identifier: setAntiFlags
focal_class.modifiers: private
focal_class.parameters: (IAtomContainer container, IAtomContainer ac, int number, boolean b)
focal_class.return: IAtomContainer
focal_class.signature: IAtomContainer setAntiFlags(IAtomContainer container, IAtomContainer ac, int number, boolean b)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.getHyperconjugationInteractions(IAtomContainer ac, IAtomContainerSet iSet)
focal_class.full_signature: private IAtomContainerSet getHyperconjugationInteractions(IAtomContainer ac, IAtomContainerSet iSet)
focal_class.identifier: getHyperconjugationInteractions
focal_class.modifiers: private
focal_class.parameters: (IAtomContainer ac, IAtomContainerSet iSet)
focal_class.return: IAtomContainerSet
focal_class.signature: IAtomContainerSet getHyperconjugationInteractions(IAtomContainer ac, IAtomContainerSet iSet)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.getElectrostaticPotentialN(IAtomContainer ac, int atom1, double[] ds)
focal_class.full_signature: private double getElectrostaticPotentialN(IAtomContainer ac, int atom1, double[] ds)
focal_class.identifier: getElectrostaticPotentialN
focal_class.modifiers: private
focal_class.parameters: (IAtomContainer ac, int atom1, double[] ds)
focal_class.return: double
focal_class.signature: double getElectrostaticPotentialN(IAtomContainer ac, int atom1, double[] ds)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.getTopologicalFactors(IAtomContainer atomContainer, IAtomContainer ac)
focal_class.full_signature: private double getTopologicalFactors(IAtomContainer atomContainer, IAtomContainer ac)
focal_class.identifier: getTopologicalFactors
focal_class.modifiers: private
focal_class.parameters: (IAtomContainer atomContainer, IAtomContainer ac)
focal_class.return: double
focal_class.signature: double getTopologicalFactors(IAtomContainer atomContainer, IAtomContainer ac)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.getStepSize()
focal_class.full_signature: public int getStepSize()
focal_class.identifier: getStepSize
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.return: int
focal_class.signature: int getStepSize()
focal_class.class_method_signature: GasteigerPEPEPartialCharges.setStepSize(int step)
focal_class.full_signature: public void setStepSize(int step)
focal_class.identifier: setStepSize
focal_class.modifiers: public
focal_class.parameters: (int step)
focal_class.return: void
focal_class.signature: void setStepSize(int step)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.assignPiFactors(IAtomContainerSet setAc)
focal_class.full_signature: private double[][] assignPiFactors(IAtomContainerSet setAc)
focal_class.identifier: assignPiFactors
focal_class.modifiers: private
focal_class.parameters: (IAtomContainerSet setAc)
focal_class.return: double[][]
focal_class.signature: double[][] assignPiFactors(IAtomContainerSet setAc)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.assignrPiMarsilliFactors(IAtomContainerSet setAc)
focal_class.full_signature: public double[][] assignrPiMarsilliFactors(IAtomContainerSet setAc)
focal_class.identifier: assignrPiMarsilliFactors
focal_class.modifiers: public
focal_class.parameters: (IAtomContainerSet setAc)
focal_class.return: double[][]
focal_class.signature: double[][] assignrPiMarsilliFactors(IAtomContainerSet setAc)
focal_class.class_method_signature: GasteigerPEPEPartialCharges.cleanFlagReactiveCenter(IAtomContainer ac)
focal_class.full_signature: private void cleanFlagReactiveCenter(IAtomContainer ac)
focal_class.identifier: cleanFlagReactiveCenter
focal_class.modifiers: private
focal_class.parameters: (IAtomContainer ac)
focal_class.return: void
focal_class.signature: void cleanFlagReactiveCenter(IAtomContainer ac)
focal_method.body: public int getMaxResoStruc() {
          return MX_RESON;
      }
focal_method.class_method_signature: GasteigerPEPEPartialCharges.getMaxResoStruc()
focal_method.full_signature: public int getMaxResoStruc()
focal_method.identifier: getMaxResoStruc
focal_method.modifiers: public
focal_method.parameters: ()
focal_method.return: int
focal_method.signature: int getMaxResoStruc()