ForceFieldConfigurator { public void setMMFF94Parameters(IChemObjectBuilder builder) throws Exception { if (mmff94 == null) mmff94 = new MMFF94BasedParameterSetReader(); mmff94.readParameterSets(builder); parameterSet = mmff94.getParamterSet(); atomTypes = mmff94.getAtomTypes(); } ForceFieldConfigurator(); void setInputStream(InputStream ins); String[] getFfTypes(); boolean checkForceFieldType(String ffname); void setForceFieldConfigurator(String ffname, IChemObjectBuilder builder); void setAtomTypes(List<IAtomType> atomtypes); void setParameters(Map<String, Object> parameterset); void setMM2Parameters(IChemObjectBuilder builder); void setMMFF94Parameters(IChemObjectBuilder builder); List<IAtomType> getAtomTypes(); Map<String, Object> getParameterSet(); IRingSet assignAtomTyps(IAtomContainer molecule); IAtom configureAtom(IAtom atom, String hoseCode, boolean _boolean); IAtom configureMM2BasedAtom(IAtom atom, String hoseCode, boolean hetRing); String removeAromaticityFlagsFromHoseCode(String hoseCode); IAtom configureMMFF94BasedAtom(IAtom atom, String hoseCode, boolean isInHetRing);  }
@Test public void testSetMMFF94Parameters() throws Exception { forceFieldConfigurator.setMMFF94Parameters(DefaultChemObjectBuilder.getInstance()); assertNotNull(forceFieldConfigurator.getParameterSet()); List<IAtomType> atomtypeList = forceFieldConfigurator.getAtomTypes(); IAtomType atomtype4 = atomtypeList.get(4); assertEquals("CO2M", atomtype4.getAtomTypeName()); assertEquals(6, (int) atomtype4.getAtomicNumber()); assertEquals(3, (int) atomtype4.getFormalNeighbourCount()); assertEquals(12, (int) atomtype4.getMassNumber()); }