test_class.file: tool/forcefield/src/test/java/org/openscience/cdk/charges/MMFF94PartialChargesTest.java
test_class.identifier: MMFF94PartialChargesTest
test_class.superclass: extends CDKTestCase
test_case.body: @Test
      public void testMMFF94PartialCharges() throws Exception {
          double[] testResult = {-0.99, 0.314, 0.66, -0.57, -0.65, 0.36, 0.36, 0, 0, 0.5};
          SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
          IAtomContainer ac = sp.parseSmiles("NCC(=O)O");
          addExplicitHydrogens(ac);
          MMFF94PartialCharges mmff = new MMFF94PartialCharges();
          mmff.assignMMFF94PartialCharges(ac);
          for (int i = 0; i < ac.getAtomCount(); i++) {
              Assert.assertEquals(testResult[i], ((Double) ac.getAtom(i).getProperty("MMFF94charge")).doubleValue(), 0.05);
              //logger.debug("CHARGE AT " + ac.getAtomAt(i).getSymbol() + " " + ac.getAtomAt(i).getProperty("MMFF94charge"));
          }
      }
test_case.class_method_signature: MMFF94PartialChargesTest.testMMFF94PartialCharges()
test_case.full_signature: @Test public void testMMFF94PartialCharges()
test_case.identifier: testMMFF94PartialCharges
test_case.invocations: getInstance parseSmiles addExplicitHydrogens assignMMFF94PartialCharges getAtomCount assertEquals doubleValue getProperty getAtom
test_case.modifiers: @Test public
test_case.parameters: ()
test_case.return: void
test_case.signature: void testMMFF94PartialCharges()
focal_class.declarator: MMFF_94_CHARGE = "MMFF94charge"
focal_class.modifier: public static final
focal_class.original_string: public static final String MMFF_94_CHARGE = "MMFF94charge";
focal_class.type: String
focal_class.var_name: MMFF_94_CHARGE
focal_class.declarator: LOG = LoggingToolFactory.createLoggingTool(MMFF94BasedParameterSetReader.class)
focal_class.modifier: private final
focal_class.original_string: private final ILoggingTool LOG = LoggingToolFactory.createLoggingTool(MMFF94BasedParameterSetReader.class);
focal_class.type: ILoggingTool
focal_class.var_name: LOG
focal_class.declarator: mmff = new Mmff()
focal_class.modifier: private final
focal_class.original_string: private final Mmff mmff = new Mmff();
focal_class.type: Mmff
focal_class.var_name: mmff
focal_class.file: tool/forcefield/src/main/java/org/openscience/cdk/charges/MMFF94PartialCharges.java
focal_class.identifier: MMFF94PartialCharges
focal_class.interfaces: implements IChargeCalculator
focal_class.class_method_signature: MMFF94PartialCharges.MMFF94PartialCharges()
focal_class.full_signature: public  MMFF94PartialCharges()
focal_class.identifier: MMFF94PartialCharges
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.signature:  MMFF94PartialCharges()
focal_class.class_method_signature: MMFF94PartialCharges.assignMMFF94PartialCharges(IAtomContainer ac)
focal_class.full_signature: public IAtomContainer assignMMFF94PartialCharges(IAtomContainer ac)
focal_class.identifier: assignMMFF94PartialCharges
focal_class.modifiers: public
focal_class.parameters: (IAtomContainer ac)
focal_class.return: IAtomContainer
focal_class.signature: IAtomContainer assignMMFF94PartialCharges(IAtomContainer ac)
focal_class.class_method_signature: MMFF94PartialCharges.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_method.body: public MMFF94PartialCharges() {
      }
focal_method.class_method_signature: MMFF94PartialCharges.MMFF94PartialCharges()
focal_method.full_signature: public  MMFF94PartialCharges()
focal_method.identifier: MMFF94PartialCharges
focal_method.modifiers: public
focal_method.parameters: ()
focal_method.signature:  MMFF94PartialCharges()