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Change-Id: Ibdb34dd07d3119ac80dd6c5defa325ea24362b95
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@egonw
egonw committed May 28, 2012
1 parent bad27b6 commit fbfab7b
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Showing 2 changed files with 59 additions and 63 deletions.
19 changes: 9 additions & 10 deletions src/main/org/openscience/cdk/smiles/FixBondOrdersTool.java
View file
Expand Up @@ -35,7 +35,6 @@
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IAtomType.Hybridization;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.interfaces.IRing;
import org.openscience.cdk.interfaces.IRingSet;
import org.openscience.cdk.ringsearch.SSSRFinder;
Expand Down Expand Up @@ -145,10 +144,10 @@ public FixBondOrdersTool() {
* @throws CDKException
*/
@TestMethod("testLargeRingSystem")
public IMolecule kekuliseAromaticRings(IMolecule molecule) throws CDKException {
IMolecule mNew = null;
public IAtomContainer kekuliseAromaticRings(IAtomContainer molecule) throws CDKException {
IAtomContainer mNew = null;
try {
mNew = (IMolecule) molecule.clone();
mNew = (IAtomContainer) molecule.clone();
} catch (Exception e) {
throw new CDKException("Failed to clone source molecule");
}
Expand Down Expand Up @@ -238,7 +237,7 @@ public IMolecule kekuliseAromaticRings(IMolecule molecule) throws CDKException {
* @param m The {@link IMolecule} from which we want to remove rings
* @return The set of reduced rings
*/
private IRingSet removeExtraRings(IMolecule m) throws Exception {
private IRingSet removeExtraRings(IAtomContainer m) throws Exception {

SSSRFinder arf = new SSSRFinder(m);
IRingSet rs = arf.findSSSR();
Expand Down Expand Up @@ -272,7 +271,7 @@ private IRingSet removeExtraRings(IMolecule m) throws Exception {
* @return The List of Integer arrays for the bond numbers of each ringSet
*/

private List<Integer[]> getRingSystem(IMolecule mol, IRingSet ringSet) {
private List<Integer[]> getRingSystem(IAtomContainer mol, IRingSet ringSet) {
List<Integer[]> bondsArray;
bondsArray = new ArrayList<Integer[]>();
for (int r = 0; r < ringSet.getAtomContainerCount(); ++r) {
Expand Down Expand Up @@ -380,7 +379,7 @@ private Boolean setAllRingBondsSingleOrder(List<Integer> ringGroup, IRingSet rin
* @param {@link IRingSet} ringSet
* @return List of atom numbers for each set
*/
private List getAtomNosForRingGroup(IMolecule molecule, List<Integer> ringGroup, IRingSet ringSet) {
private List getAtomNosForRingGroup(IAtomContainer molecule, List<Integer> ringGroup, IRingSet ringSet) {
List atc = new ArrayList<Integer>();
for (Integer i : ringGroup) {
for (IAtom atom : ringSet.getAtomContainer(i).atoms()) {
Expand All @@ -404,7 +403,7 @@ private List getAtomNosForRingGroup(IMolecule molecule, List<Integer> ringGroup,
* @param {@link IRingSet} ringSet
* @return List of bond numbers for each set
*/
private List getBondNosForRingGroup(IMolecule molecule, List<Integer> ringGroup, IRingSet ringSet) {
private List getBondNosForRingGroup(IAtomContainer molecule, List<Integer> ringGroup, IRingSet ringSet) {
List btc = new ArrayList<Integer>();
for (Integer i : ringGroup) {
for (IBond bond : ringSet.getAtomContainer(i).bonds()) {
Expand All @@ -427,7 +426,7 @@ private List getBondNosForRingGroup(IMolecule molecule, List<Integer> ringGroup,
* @param bondsToCheck
* @return List of atom pairs
*/
private List getAtomNoPairsForRingGroup(IMolecule molecule, List<Integer> bondsToCheck) {
private List getAtomNoPairsForRingGroup(IAtomContainer molecule, List<Integer> bondsToCheck) {
List aptc = new ArrayList<Integer[]>();
for (Integer i : bondsToCheck) {
Integer[] aps = new Integer[2];
Expand All @@ -446,7 +445,7 @@ private List getAtomNoPairsForRingGroup(IMolecule molecule, List<Integer> bondsT
* @param M
* @return The List of free valencies available for extra ring bonding
*/
private List getFreeValenciesForRingGroup(IMolecule molecule, List<Integer> atomsToCheck, Matrix M, IRingSet rs) {
private List getFreeValenciesForRingGroup(IAtomContainer molecule, List<Integer> atomsToCheck, Matrix M, IRingSet rs) {
List fvtc = new ArrayList<Integer>();
for (int i = 0; i < atomsToCheck.size(); i++) {
int j = atomsToCheck.get(i);
Expand Down
103 changes: 50 additions & 53 deletions src/test/org/openscience/cdk/smiles/FixBondOrdersToolTest.java
View file
Expand Up @@ -28,17 +28,14 @@
import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.config.Elements;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IAtomType.Hybridization;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IBond.Order;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.nonotify.NNAtom;
import org.openscience.cdk.nonotify.NNBond;
import org.openscience.cdk.nonotify.NNMolecule;
import org.openscience.cdk.ringsearch.AllRingsFinder;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.silent.Atom;
import org.openscience.cdk.silent.AtomContainer;
import org.openscience.cdk.silent.Bond;
import org.openscience.cdk.silent.SilentChemObjectBuilder;
import org.openscience.cdk.tools.CDKHydrogenAdder;
import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;

/**
Expand Down Expand Up @@ -72,12 +69,12 @@ public class FixBondOrdersToolTest extends CDKTestCase {
public void testPyrrole() throws Exception {
String smiles = "c2ccc3n([H])c1ccccc1c3(c2)";
SmilesParser smilesParser = new SmilesParser(DefaultChemObjectBuilder.getInstance());
IMolecule molecule = smilesParser.parseSmiles(smiles);
IAtomContainer molecule = smilesParser.parseSmiles(smiles);

molecule = fbot.kekuliseAromaticRings(molecule);
Assert.assertNotNull(molecule);

molecule = (IMolecule) AtomContainerManipulator.removeHydrogens(molecule);
molecule = (IAtomContainer) AtomContainerManipulator.removeHydrogens(molecule);
int doubleBondCount = 0;
for (int i = 0; i < molecule.getBondCount(); i++) {
IBond bond = molecule.getBond(i);
Expand All @@ -91,12 +88,12 @@ public void testPyrrole() throws Exception {
public void testPyrrole_Silent() throws Exception {
String smiles = "c2ccc3n([H])c1ccccc1c3(c2)";
SmilesParser smilesParser = new SmilesParser(SilentChemObjectBuilder.getInstance());
IMolecule molecule = smilesParser.parseSmiles(smiles);
IAtomContainer molecule = smilesParser.parseSmiles(smiles);

molecule = fbot.kekuliseAromaticRings(molecule);
Assert.assertNotNull(molecule);

molecule = (IMolecule) AtomContainerManipulator.removeHydrogens(molecule);
molecule = (IAtomContainer) AtomContainerManipulator.removeHydrogens(molecule);
int doubleBondCount = 0;
for (int i = 0; i < molecule.getBondCount(); i++) {
IBond bond = molecule.getBond(i);
Expand All @@ -110,12 +107,12 @@ public void testPyrrole_Silent() throws Exception {
public void testLargeRingSystem() throws Exception {
String smiles = "O=C1Oc6ccccc6(C(O)C1C5c2ccccc2CC(c3ccc(cc3)c4ccccc4)C5)";
SmilesParser smilesParser = new SmilesParser(DefaultChemObjectBuilder.getInstance());
IMolecule molecule = smilesParser.parseSmiles(smiles);
IAtomContainer molecule = smilesParser.parseSmiles(smiles);

molecule = fbot.kekuliseAromaticRings(molecule);
Assert.assertNotNull(molecule);

molecule = (IMolecule) AtomContainerManipulator.removeHydrogens(molecule);
molecule = (IAtomContainer) AtomContainerManipulator.removeHydrogens(molecule);
Assert.assertEquals(34, molecule.getAtomCount());

// we should have 14 double bonds
Expand All @@ -134,12 +131,12 @@ public void testLargeRingSystem() throws Exception {
public void testLargeBioclipseUseCase() throws Exception {
String smiles = "COc1ccc2[C@@H]3[C@H](COc2c1)C(C)(C)OC4=C3C(=O)C(=O)C5=C4OC(C)(C)[C@@H]6COc7cc(OC)ccc7[C@H]56";
SmilesParser smilesParser = new SmilesParser(DefaultChemObjectBuilder.getInstance());
IMolecule molecule = smilesParser.parseSmiles(smiles);
IAtomContainer molecule = smilesParser.parseSmiles(smiles);

molecule = fbot.kekuliseAromaticRings(molecule);
Assert.assertNotNull(molecule);

molecule = (IMolecule) AtomContainerManipulator.removeHydrogens(molecule);
molecule = (IAtomContainer) AtomContainerManipulator.removeHydrogens(molecule);
Assert.assertEquals(40, molecule.getAtomCount());

// we should have 14 double bonds
Expand All @@ -155,27 +152,27 @@ public void testLargeBioclipseUseCase() throws Exception {
* @cdk.inchi InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H
*/
@Test public void xtestPyrrole() throws Exception {
IMolecule enol = new NNMolecule();
IAtomContainer enol = new AtomContainer();

// atom block
IAtom atom1 = new NNAtom(Elements.CARBON);
IAtom atom1 = new Atom(Elements.CARBON);
atom1.setHybridization(Hybridization.SP2);
IAtom atom2 = new NNAtom(Elements.CARBON);
IAtom atom2 = new Atom(Elements.CARBON);
atom2.setHybridization(Hybridization.SP2);
IAtom atom3 = new NNAtom(Elements.CARBON);
IAtom atom3 = new Atom(Elements.CARBON);
atom3.setHybridization(Hybridization.SP2);
IAtom atom4 = new NNAtom(Elements.CARBON);
IAtom atom4 = new Atom(Elements.CARBON);
atom4.setHybridization(Hybridization.SP2);
IAtom atom5 = new NNAtom(Elements.NITROGEN);
IAtom atom5 = new Atom(Elements.NITROGEN);
atom5.setHybridization(Hybridization.SP2);
atom5.setImplicitHydrogenCount(1);

// bond block
IBond bond1 = new NNBond(atom1, atom2);
IBond bond2 = new NNBond(atom2, atom3);
IBond bond3 = new NNBond(atom3, atom4);
IBond bond4 = new NNBond(atom4, atom5);
IBond bond5 = new NNBond(atom5, atom1);
IBond bond1 = new Bond(atom1, atom2);
IBond bond2 = new Bond(atom2, atom3);
IBond bond3 = new Bond(atom3, atom4);
IBond bond4 = new Bond(atom4, atom5);
IBond bond5 = new Bond(atom5, atom1);

enol.addAtom(atom1);
enol.addAtom(atom2);
Expand Down Expand Up @@ -205,29 +202,29 @@ public void testLargeBioclipseUseCase() throws Exception {
}

@Test public void xtestPyridine() throws Exception {
IMolecule enol = new NNMolecule();
IAtomContainer enol = new AtomContainer();

// atom block
IAtom atom1 = new NNAtom(Elements.CARBON);
IAtom atom1 = new Atom(Elements.CARBON);
atom1.setHybridization(Hybridization.SP2);
IAtom atom2 = new NNAtom(Elements.CARBON);
IAtom atom2 = new Atom(Elements.CARBON);
atom2.setHybridization(Hybridization.SP2);
IAtom atom3 = new NNAtom(Elements.CARBON);
IAtom atom3 = new Atom(Elements.CARBON);
atom3.setHybridization(Hybridization.SP2);
IAtom atom4 = new NNAtom(Elements.CARBON);
IAtom atom4 = new Atom(Elements.CARBON);
atom4.setHybridization(Hybridization.SP2);
IAtom atom5 = new NNAtom(Elements.CARBON);
IAtom atom5 = new Atom(Elements.CARBON);
atom5.setHybridization(Hybridization.SP2);
IAtom atom6 = new NNAtom(Elements.NITROGEN);
IAtom atom6 = new Atom(Elements.NITROGEN);
atom6.setHybridization(Hybridization.SP2);

// bond block
IBond bond1 = new NNBond(atom1, atom2);
IBond bond2 = new NNBond(atom2, atom3);
IBond bond3 = new NNBond(atom3, atom4);
IBond bond4 = new NNBond(atom4, atom5);
IBond bond5 = new NNBond(atom5, atom6);
IBond bond6 = new NNBond(atom6, atom1);
IBond bond1 = new Bond(atom1, atom2);
IBond bond2 = new Bond(atom2, atom3);
IBond bond3 = new Bond(atom3, atom4);
IBond bond4 = new Bond(atom4, atom5);
IBond bond5 = new Bond(atom5, atom6);
IBond bond6 = new Bond(atom6, atom1);

enol.addAtom(atom1);
enol.addAtom(atom2);
Expand Down Expand Up @@ -270,29 +267,29 @@ public void testLargeBioclipseUseCase() throws Exception {
* @cdk.bug 1931262
*/
@Test public void xtestBenzene() throws Exception {
IMolecule enol = new NNMolecule();
IAtomContainer enol = new AtomContainer();

// atom block
IAtom atom1 = new NNAtom(Elements.CARBON);
IAtom atom1 = new Atom(Elements.CARBON);
atom1.setHybridization(Hybridization.SP2);
IAtom atom2 = new NNAtom(Elements.CARBON);
IAtom atom2 = new Atom(Elements.CARBON);
atom2.setHybridization(Hybridization.SP2);
IAtom atom3 = new NNAtom(Elements.CARBON);
IAtom atom3 = new Atom(Elements.CARBON);
atom3.setHybridization(Hybridization.SP2);
IAtom atom4 = new NNAtom(Elements.CARBON);
IAtom atom4 = new Atom(Elements.CARBON);
atom4.setHybridization(Hybridization.SP2);
IAtom atom5 = new NNAtom(Elements.CARBON);
IAtom atom5 = new Atom(Elements.CARBON);
atom5.setHybridization(Hybridization.SP2);
IAtom atom6 = new NNAtom(Elements.CARBON);
IAtom atom6 = new Atom(Elements.CARBON);
atom6.setHybridization(Hybridization.SP2);

// bond block
IBond bond1 = new NNBond(atom1, atom2);
IBond bond2 = new NNBond(atom2, atom3);
IBond bond3 = new NNBond(atom3, atom4);
IBond bond4 = new NNBond(atom4, atom5);
IBond bond5 = new NNBond(atom5, atom6);
IBond bond6 = new NNBond(atom6, atom1);
IBond bond1 = new Bond(atom1, atom2);
IBond bond2 = new Bond(atom2, atom3);
IBond bond3 = new Bond(atom3, atom4);
IBond bond4 = new Bond(atom4, atom5);
IBond bond5 = new Bond(atom5, atom6);
IBond bond6 = new Bond(atom6, atom1);

enol.addAtom(atom1);
enol.addAtom(atom2);
Expand Down Expand Up @@ -337,7 +334,7 @@ public void testLargeBioclipseUseCase() throws Exception {
public void testAcyclic() throws Exception {
String smiles = "CCCCCCC";
SmilesParser smilesParser = new SmilesParser(SilentChemObjectBuilder.getInstance());
IMolecule molecule = smilesParser.parseSmiles(smiles);
IAtomContainer molecule = smilesParser.parseSmiles(smiles);

molecule = fbot.kekuliseAromaticRings(molecule);
Assert.assertNotNull(molecule);
Expand Down

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