EAUtilsTest.java

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/*
 *   DENOPTIM
 *   Copyright (C) 2022 Marco Foscato <marco.foscato@uib.no>
 *
 *   This program is free software: you can redistribute it and/or modify
 *   it under the terms of the GNU Affero General Public License as published
 *   by the Free Software Foundation, either version 3 of the License, or
 *   (at your option) any later version.
 *
 *   This program is distributed in the hope that it will be useful,
 *   but WITHOUT ANY WARRANTY; without even the implied warranty of
 *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 *   GNU Affero General Public License for more details.
 *
 *   You should have received a copy of the GNU Affero General Public License
 *   along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
 
package denoptim.ga;
 
import static org.junit.jupiter.api.Assertions.assertEquals;
import static org.junit.jupiter.api.Assertions.assertFalse;
import static org.junit.jupiter.api.Assertions.assertNotNull;
import static org.junit.jupiter.api.Assertions.assertTrue;
 
import java.io.File;
import java.util.ArrayList;
import java.util.Arrays;
import java.util.HashMap;
import java.util.HashSet;
import java.util.Iterator;
import java.util.List;
import java.util.Map;
import java.util.Set;
import java.util.logging.Logger;
import java.util.stream.Collectors;
 
import javax.vecmath.Point3d;
 
import org.junit.jupiter.api.Test;
import org.junit.jupiter.api.io.TempDir;
import org.openscience.cdk.Atom;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IChemObjectBuilder;
import org.openscience.cdk.layout.StructureDiagramGenerator;
import org.openscience.cdk.silent.Bond;
import org.openscience.cdk.silent.SilentChemObjectBuilder;
import org.openscience.cdk.smiles.SmilesParser;
 
import denoptim.constants.DENOPTIMConstants;
import denoptim.exception.DENOPTIMException;
import denoptim.fragmenter.ScaffoldingPolicy;
import denoptim.fragspace.FragmentSpace;
import denoptim.fragspace.FragmentSpaceParameters;
import denoptim.ga.EAUtils.CandidateSource;
import denoptim.graph.APClass;
import denoptim.graph.AttachmentPoint;
import denoptim.graph.Candidate;
import denoptim.graph.DGraph;
import denoptim.graph.DGraphTest;
import denoptim.graph.Edge.BondType;
import denoptim.graph.EmptyVertex;
import denoptim.graph.Fragment;
import denoptim.graph.GraphPattern;
import denoptim.graph.RelatedAPPair;
import denoptim.graph.SymmetricVertexes;
import denoptim.graph.Template;
import denoptim.graph.Template.ContractLevel;
import denoptim.graph.Vertex;
import denoptim.graph.Vertex.BBType;
import denoptim.graph.rings.RingClosureParameters;
import denoptim.io.DenoptimIO;
import denoptim.logging.Monitor;
import denoptim.programs.denovo.GAParameters;
import denoptim.programs.fragmenter.CuttingRule;
import denoptim.utils.MoleculeUtils;
import denoptim.utils.Randomizer;
 
public class EAUtilsTest
{
    
    private static APClass APCA, APCB, APCC;
    private static String a="A", b="B", c="C";
 
    private static final String SEP = System.getProperty("file.separator");
    private static final String NL = System.getProperty("line.separator");
    
    private IChemObjectBuilder builder = SilentChemObjectBuilder.getInstance();
 
    @TempDir 
    static File tempDir;
    
//------------------------------------------------------------------------------
    
    private FragmentSpaceParameters prepare() throws DENOPTIMException
    {
        APCA = APClass.make(a, 0,BondType.SINGLE);
        APCB = APClass.make(b, 1,BondType.SINGLE);
        APCC = APClass.make(c, 2,BondType.SINGLE);
        
        HashMap<APClass,ArrayList<APClass>> cpMap = 
                new HashMap<APClass,ArrayList<APClass>>();
        ArrayList<APClass> lstA = new ArrayList<APClass>();
        lstA.add(APCA);
        cpMap.put(APCA, lstA);
        ArrayList<APClass> lstB = new ArrayList<APClass>();
        lstB.add(APCB);
        lstB.add(APCC);
        cpMap.put(APCB, lstB);
        ArrayList<APClass> lstC = new ArrayList<APClass>();
        lstC.add(APCB);
        lstC.add(APCC);
        cpMap.put(APCC, lstC);
        
        /* Compatibility matrix
         * 
         *      |  A  |  B  |  C  |
         *    -------------------------
         *    A |  T  |     |     |   
         *    -------------------------
         *    B |     |  T  |  T  |   
         *    -------------------------
         *    C |     |  T  |  T  |   
         *    -------------------------
         */
        
        HashMap<APClass,APClass> capMap = new HashMap<APClass,APClass>();
        HashSet<APClass> forbEnds = new HashSet<APClass>();
        
        FragmentSpaceParameters fsp = new FragmentSpaceParameters();
        FragmentSpace fs = new FragmentSpace(fsp,
                new ArrayList<Vertex>(),
                new ArrayList<Vertex>(),
                new ArrayList<Vertex>(), 
                cpMap, capMap, forbEnds, cpMap);
        fs.setAPclassBasedApproach(true);
        
        EmptyVertex v1 = new EmptyVertex();
        v1.setBuildingBlockType(BBType.FRAGMENT);
        v1.addAP(APCB);
        v1.addAP(APCB);
        fs.appendVertexToLibrary(v1, BBType.FRAGMENT, fs.getFragmentLibrary());
        
        EmptyVertex v2 = new EmptyVertex();
        v2.setBuildingBlockType(BBType.FRAGMENT);
        v2.addAP(APCC);
        v2.addAP(APCC);
        fs.appendVertexToLibrary(v2, BBType.FRAGMENT, fs.getFragmentLibrary());
        
        EmptyVertex rcv = new EmptyVertex();
        rcv.setBuildingBlockType(BBType.FRAGMENT);
        rcv.addAP(APCC);
        rcv.setAsRCV(true);
        fs.appendVertexToLibrary(rcv, BBType.FRAGMENT, fs.getFragmentLibrary());
        
        DGraph graphForTemplate = new DGraph();
        Vertex vg1 = Vertex.newVertexFromLibrary(0,
                        BBType.FRAGMENT, fs);
        graphForTemplate.addVertex(vg1);
        for (int i=1; i<6; i++)
        {
            Vertex vgi = Vertex.newVertexFromLibrary(0,
                    BBType.FRAGMENT, fs);
            Vertex vgi_1 = graphForTemplate.getVertexAtPosition(i-1);
            graphForTemplate.appendVertexOnAP(vgi_1.getAP(1), vgi.getAP(0));
        }
        Vertex rcv1 = Vertex.newVertexFromLibrary(2,
                BBType.FRAGMENT, fs);
        graphForTemplate.appendVertexOnAP(
                graphForTemplate.getVertexAtPosition(5).getAP(1),rcv1.getAP(0));
        Vertex rcv2 = Vertex.newVertexFromLibrary(2,
                BBType.FRAGMENT, fs);
        graphForTemplate.appendVertexOnAP(
                graphForTemplate.getVertexAtPosition(0).getAP(0),rcv2.getAP(0));
        graphForTemplate.addRing(rcv1, rcv2);
        
        Template template = new Template(BBType.SCAFFOLD);
        template.setInnerGraph(graphForTemplate);
        template.setContractLevel(ContractLevel.FIXED_STRUCT);
        fs.appendVertexToLibrary(template, BBType.SCAFFOLD,
                fs.getScaffoldLibrary());
        
        return fsp;
    }
 
//------------------------------------------------------------------------------
 
    @Test
    public void testBuildGraphFromTemplateScaffold() throws Exception
    {
        FragmentSpaceParameters fsp = prepare();
        GAParameters gaParams = new GAParameters();
        gaParams.setParameters(fsp);
        DGraph g = EAUtils.buildGraph(gaParams);
        
        if (g == null)
            assertTrue(false,"faild construction of graph");
        
        Template t = (Template) g.getVertexAtPosition(0);
        
        //NB: we want to not allow access to the inner graph from outside the 
        // template, but this means we cannot easily explore the inner graph.
        // Looking at the mutation sites is a dirty trick to get a look inside 
        // this template, that has contract level "free" (meaning that the 
        // content of the template can change).
        
        boolean foundChange = false;
        for (Vertex v : t.getMutationSites())
        {
            if (v.getBuildingBlockId() != 0)
                foundChange = true;
        }
        assertTrue(foundChange,"The initial inner graph has changed.");
    }
 
//------------------------------------------------------------------------------
 
    @Test
    public void testAvoidRedundantXOver() throws Exception
    {   
        DGraph g1 = new DGraph();
        EmptyVertex s = new EmptyVertex();
        s.addAP();
        s.addAP();
        s.setBuildingBlockType(BBType.SCAFFOLD);
        
        EmptyVertex v = new EmptyVertex();
        v.addAP();
        v.setBuildingBlockType(BBType.FRAGMENT);
        
        g1.addVertex(s);
        g1.appendVertexOnAP(s.getAP(0), v.getAP(0));
        
        Candidate c1 = new Candidate(g1); 
        
        DGraph g2 = g1.clone();
        Candidate c2 = new Candidate(g2);
        
        FragmentSpaceParameters fsp = prepare();
        GAParameters gaParams = new GAParameters();
        gaParams.setParameters(fsp);
        
        ArrayList<Candidate> eligibleParents = new ArrayList<Candidate>();
        eligibleParents.add(c1);
        eligibleParents.add(c2);
        Population population = new Population(gaParams);
        population.add(c1);
        population.add(c2);
        Monitor mnt = new Monitor();
        
        Candidate offspring = EAUtils.buildCandidateByXOver(eligibleParents, 
                population, mnt, gaParams);
        
        assertTrue(offspring==null, "Redundat xover is not done");
    }
    
//------------------------------------------------------------------------------
 
    @Test
    public void testBuildByXOver_SubGraph() throws Exception
    {
        GAParameters gaparams = PopulationTest.prepare();
        Population population = new Population(gaparams);
        
        /*
         * -(A)v0(A)-(A)v1(A)-(A)v2(A)-(A)v3(B)-(B)v4(B)-(B)v5(B)-
         */
        DGraph gA = PopulationTest.makeGraphA();
        Candidate cA = new Candidate("CA",gA);
        cA.setFitness(1.23);
        population.add(cA);
        
        /*
         * v0(B)-(B)v1(A)-(A)v2(B)-(B)v3(A)-(A)v4(B)-(B)v5
         */
        DGraph gE = PopulationTest.makeGraphE();
        Candidate cE = new Candidate("CE",gE);
        cE.setFitness(2.34);
        population.add(cE);
        
        ArrayList<Candidate> eligibleParents = new ArrayList<Candidate>();
        eligibleParents.add(cA);
        eligibleParents.add(cE);
 
        Monitor mnt = new Monitor();
        
        Candidate offspring0 = EAUtils.buildCandidateByXOver(eligibleParents, 
                population, mnt, new int[]{0,1}, 3, 0, gaparams);
        
        Candidate offspring1 = EAUtils.buildCandidateByXOver(eligibleParents, 
                population, mnt, new int[]{0,1}, 3, 1, gaparams);
    
        DGraph g0 = offspring0.getGraph();
        assertEquals(4,g0.getVertexCount());
        assertEquals(3,g0.getEdgeCount());
        int maxLength = -1;
        for (Vertex v : g0.getVertexList())
        {
            ArrayList<Vertex> childTree = new ArrayList<Vertex>();
            g0.getChildrenTree(v, childTree);
            if (childTree.size()>maxLength)
            {
                maxLength = childTree.size();
            }
        }
        assertEquals(3,maxLength);
 
        DGraph g1 = offspring1.getGraph();
        assertEquals(8,g1.getVertexCount());
        assertEquals(7,g1.getEdgeCount());
        maxLength = -1;
        for (Vertex v : g1.getVertexList())
        {
            ArrayList<Vertex> childTree = new ArrayList<Vertex>();
            g1.getChildrenTree(v, childTree);
            if (childTree.size()>maxLength)
            {
                maxLength = childTree.size();
            }
        }
        assertEquals(7,maxLength);
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testBuildByXOver_Embedded_Free() throws Exception
    {
        GAParameters gaparams = PopulationTest.prepare();
        gaparams.maxXoverEndPointsCombinations = 100;
        gaparams.maxXoverEndPointsPermutations = 100;
        gaparams.maxAPMappingCombinations = 100;
        gaparams.maxCompatibleVrtxPairs = 100; 
        Population population = new Population(gaparams);
 
        DGraph[] pair = PopulationTest.getPairOfTestGraphsB();
        DGraph gA = pair[0];
        DGraph gB = pair[1];
        ((Template)gA.getVertexAtPosition(1)).setContractLevel(
                ContractLevel.FREE);
        ((Template)gB.getVertexAtPosition(1)).setContractLevel(
                ContractLevel.FREE);
        
        Candidate cA = new Candidate("CA",gA);
        population.add(cA);        
 
        Candidate cB = new Candidate("CB",gB);
        population.add(cB);
        
        ArrayList<Candidate> eligibleParents = new ArrayList<Candidate>();
        eligibleParents.add(cA);
        eligibleParents.add(cB);
 
        Monitor mnt = new Monitor();
        
        Candidate offspring0 = EAUtils.buildCandidateByXOver(eligibleParents, 
                population, mnt, new int[]{0,1}, 8, 0, gaparams);
        
        Candidate offspring1 = EAUtils.buildCandidateByXOver(eligibleParents, 
                population, mnt, new int[]{0,1}, 8, 1, gaparams);
        
        DGraph g0xo = offspring0.getGraph();
        DGraph g1xo = offspring1.getGraph();
        
        DGraph[] expectedPair = PopulationTest.getPairOfTestGraphsBxo();
        DGraph expected0 = expectedPair[0];
        DGraph expected1 = expectedPair[1];
        ((Template)expected0.getVertexAtPosition(1)).setContractLevel(
                ContractLevel.FREE);
        ((Template)expected1.getVertexAtPosition(1)).setContractLevel(
                ContractLevel.FREE);
        
        assertTrue(expected0.sameAs(g0xo, new StringBuilder()));
        assertTrue(expected1.sameAs(g1xo, new StringBuilder()));
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testBuildByXOver_Embedded_FreeBackwards() throws Exception
    {
        GAParameters gaparams = PopulationTest.prepare();
        Population population = new Population(gaparams);
 
        DGraph[] pair = PopulationTest.getPairOfTestGraphsBxo();
        DGraph gA = pair[0];
        DGraph gB = pair[1];
        ((Template)gA.getVertexAtPosition(1)).setContractLevel(
                ContractLevel.FREE);
        ((Template)gB.getVertexAtPosition(1)).setContractLevel(
                ContractLevel.FREE);
        
        Candidate cA = new Candidate("CA",gA);
        population.add(cA);        
 
        Candidate cB = new Candidate("CB",gB);
        population.add(cB);
        
        ArrayList<Candidate> eligibleParents = new ArrayList<Candidate>();
        eligibleParents.add(cA);
        eligibleParents.add(cB);
 
        Monitor mnt = new Monitor();
        
        Candidate offspring0 = EAUtils.buildCandidateByXOver(eligibleParents, 
                population, mnt, new int[]{0,1}, 17, 0, gaparams);
        
        Candidate offspring1 = EAUtils.buildCandidateByXOver(eligibleParents, 
                population, mnt, new int[]{0,1}, 17, 1, gaparams);
        
        DGraph g0xo = offspring0.getGraph();
        DGraph g1xo = offspring1.getGraph();
        
        DGraph[] expectedPair = PopulationTest.getPairOfTestGraphsBxoxo();
        DGraph expected0 = expectedPair[0];
        DGraph expected1 = expectedPair[1];
        ((Template)expected0.getVertexAtPosition(1)).setContractLevel(
                ContractLevel.FREE);
        ((Template)expected1.getVertexAtPosition(1)).setContractLevel(
                ContractLevel.FREE);
        
        assertTrue(expected0.sameAs(g0xo, new StringBuilder()));
        assertTrue(expected1.sameAs(g1xo, new StringBuilder()));
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testBuildByXOver_Embedded_FixedStructure() throws Exception
    {
        GAParameters gaparams = PopulationTest.prepare();
        gaparams.maxXoverEndPointsCombinations = 100;
        gaparams.maxXoverEndPointsPermutations = 100;
        gaparams.maxAPMappingCombinations = 100;
        gaparams.maxCompatibleVrtxPairs = 100; 
        Population population = new Population(gaparams);
 
        DGraph[] pair = PopulationTest.getPairOfTestGraphsB();
        DGraph gA = pair[0];
        DGraph gB = pair[1];
        Template embeddedTmplA = (Template) gA.getVertexAtPosition(1);
        embeddedTmplA.setContractLevel(ContractLevel.FIXED_STRUCT);
        DGraph embeddedGraphA = embeddedTmplA.getInnerGraph();
        Template embeddedTmplB = (Template) gB.getVertexAtPosition(1);
        embeddedTmplB.setContractLevel(ContractLevel.FIXED_STRUCT);
        DGraph embeddedGraphB = embeddedTmplB.getInnerGraph();
        
        // Make vertexes unique so, even though they are empty, they will be 
        // seen as non equal and crossover will be seen as non-redundant.
        String propName = "uniquefier";
        int i=0;
        for (Vertex v : embeddedGraphA.getVertexList())
        {
            v.setUniquefyingProperty(propName);
            v.setProperty(propName, i);
            i++;
        }
        
        Candidate cA = new Candidate("CA",gA);
        population.add(cA);
        Candidate cB = new Candidate("CB",gB);
        population.add(cB);
        ArrayList<Candidate> eligibleParents = new ArrayList<Candidate>();
        eligibleParents.add(cA);
        eligibleParents.add(cB);
 
        Monitor mnt = new Monitor();
        boolean embeddedGraphHasBeenAlteredA = false;
        boolean embeddedGraphHasBeenAlteredB = false;
        for (int ixo=0; ixo<11; ixo++)
        {
            Candidate offspring0 = null;
            Candidate offspring1 = null;
            try
            {
                offspring0 = EAUtils.buildCandidateByXOver(eligibleParents, 
                        population, mnt, new int[]{0,1}, ixo, 0, gaparams);
                offspring1 = EAUtils.buildCandidateByXOver(eligibleParents, 
                        population, mnt, new int[]{0,1}, ixo, 1, gaparams);
            } catch (IndexOutOfBoundsException e)
            {
                if (e.getMessage().contains("Index 10 out of bounds"))
                {
                    // All good! We intentionally triggered this exception to 
                    // verify that the list of xover points has the right size.
                    break;
                }
                throw e;
            }
            
            DGraph g0xo = offspring0.getGraph();
            DGraph g1xo = offspring1.getGraph();
            Template t0 = null;
            Template t1 = null;
            for (Vertex v : g0xo.getVertexList())
            {
                if (v instanceof Template)
                {
                    t0 = (Template) v;
                    break;
                }
            }
            for (Vertex v : g1xo.getVertexList())
            {
                if (v instanceof Template)
                {
                    t1 = (Template) v;
                    break;
                }
            }
            assertNotNull(t0);
            assertNotNull(t1);
            
            DGraph embeddedGraph0 = t0.getInnerGraph();
            DGraph embeddedGraph1 = t1.getInnerGraph();
            
            // Ensure there has been a change
            if (!embeddedGraphA.isIsomorphicTo(embeddedGraph0) 
                    && !embeddedGraphA.isIsomorphicTo(embeddedGraph1))
            {
                embeddedGraphHasBeenAlteredA = true;
            }
            if (!embeddedGraphB.isIsomorphicTo(embeddedGraph0) 
                    && !embeddedGraphB.isIsomorphicTo(embeddedGraph1))
            {
                embeddedGraphHasBeenAlteredB = true;
            }
            
            // Ensure consistency with "fixed-structure" contract
            assertTrue(embeddedGraphA.isIsostructuralTo(embeddedGraph0)
                    || embeddedGraphB.isIsostructuralTo(embeddedGraph0));
            assertTrue(embeddedGraphA.isIsostructuralTo(embeddedGraph1)
                    || embeddedGraphB.isIsostructuralTo(embeddedGraph1));
        }
        assertTrue(embeddedGraphHasBeenAlteredA);
        assertTrue(embeddedGraphHasBeenAlteredB);
    }
    
//------------------------------------------------------------------------------
 
    @Test
    public void testCandidateGenerationMethod() throws Exception
    {
        int ix = 0, im=0, ic=0, tot=1000;
        double wx = 2, wm = 0.6, wc=0.05;
        double wtot = wx + wm + wc;
        Randomizer rng = new Randomizer();
        for (int i=0; i<tot; i++)
        {
            CandidateSource mode = EAUtils.pickNewCandidateGenerationMode(
                    wx, wm, wc, rng);
            switch (mode)
            {
                case CROSSOVER:
                    ix++;
                    break;
                case MUTATION:
                    im++;
                    break;
                case CONSTRUCTION:
                    ic++;
                    break;
                default:
                    assertTrue(false,"Unexpected generation mode "+mode);
                    break;
            }
        }
        double x = ((double)ix) / tot;
        double m = ((double)im) / tot;
        double c = ((double)ic) / tot;
        
        double thld = 0.05;
        
        assertTrue(Math.abs(x-(wx/wtot)) < thld, "#Xover cases are off!");
        assertTrue(Math.abs(m-(wm/wtot)) < thld, "#Mutation cases are off!");
        assertTrue(Math.abs(c-(wc/wtot)) < thld, "#Built cases are off!");
    }
    
//------------------------------------------------------------------------------
 
    @Test
    public void testCandidateGenerationMethodReproducibility() throws Exception
    {
        int tot = 100000;
        long seed = 1234567;
        long otherSeed = 987654321;
        double wx = 2, wm = 0.6, wc=0.05;
        
        Randomizer rng = new Randomizer(seed);
        List<CandidateSource> resultsA = new ArrayList<CandidateSource>();
        for (int i=0; i<tot; i++)
        {
            resultsA.add(EAUtils.pickNewCandidateGenerationMode(wx,wm,wc,rng));
        }
        
        Randomizer rng2 = new Randomizer(otherSeed);
        List<CandidateSource> resultsB = new ArrayList<CandidateSource>();
        for (int i=0; i<tot; i++)
        {
            resultsB.add(EAUtils.pickNewCandidateGenerationMode(wx,wm,wc,rng2));
        }
        
        rng = new Randomizer(seed);
        List<CandidateSource> resultsC = new ArrayList<CandidateSource>();
        for (int i=0; i<tot; i++)
        {
            resultsC.add(EAUtils.pickNewCandidateGenerationMode(wx,wm,wc,rng));
        }
        
        boolean different = false;
        for (int i=0; i<tot; i++)
        {
            if (resultsA.get(i) != resultsB.get(i))
            {
                different = true;
                break;
            }
        }
        assertTrue(different);
        
        for (int i=0; i<tot; i++)
        {
            assertEquals(resultsA.get(i),resultsC.get(i),
                    "Inconsistent sequence of random decisions");
        }
    }
        
//------------------------------------------------------------------------------
    
    @Test
    public void testCrowdingProbability() throws Exception
    {
        DGraph g = DGraphTest.makeTestGraphA();
        double t = 0.001;
        double p = 0.0;
        for (AttachmentPoint ap : g.getAttachmentPoints())
        {
            p = EAUtils.getCrowdingProbability(ap,3,1.0,1.0,1.0);
            assertTrue(Math.abs(1.0 - p)<t,
                    "Scheme 3 should return always 1.0 but was "+p);
        }
        AttachmentPoint ap3 = g.getVertexAtPosition(0).getAP(3);
        p = EAUtils.getCrowdingProbability(ap3,0,1.0,10,1.0);
        assertTrue(Math.abs(1.0 - p)<t, "Scheme 0 on ap3: 1.0 != "+p);
        p = EAUtils.getCrowdingProbability(ap3,1,1.0,10,1.0);
        assertTrue(Math.abs(1.0 - p)<t, "Scheme 1 on ap3: 1.0 != "+p);
        p = EAUtils.getCrowdingProbability(ap3,2,1.0,10,1.0);
        assertTrue(Math.abs(1.0 - p)<t, "Scheme 2 on ap3: 1.0 != "+p);
        
        AttachmentPoint ap2 = g.getVertexAtPosition(0).getAP(2);
        p = EAUtils.getCrowdingProbability(ap2,2,1.0,10,1.0);
        assertTrue(Math.abs(0.5 - p)<t, "Scheme 2 on ap2");
    }
  
//------------------------------------------------------------------------------
    
    @Test
    public void testSelectNonScaffoldNonCapVertex() throws Exception
    {
        DGraph g = new DGraph();
        EmptyVertex s = new EmptyVertex();
        s.addAP();
        s.addAP();
        s.setBuildingBlockType(BBType.SCAFFOLD);
        
        EmptyVertex v = new EmptyVertex();
        v.addAP();
        v.addAP();
        v.addAP();
        v.addAP();
        v.setBuildingBlockType(BBType.FRAGMENT);
 
        EmptyVertex c1 = new EmptyVertex();
        c1.addAP();
        c1.setBuildingBlockType(BBType.CAP);
 
        EmptyVertex c2 = new EmptyVertex();
        c2.addAP();
        c2.setBuildingBlockType(BBType.CAP);
 
        EmptyVertex c3 = new EmptyVertex();
        c3.addAP();
        c3.setBuildingBlockType(BBType.CAP);
 
        EmptyVertex c4 = new EmptyVertex();
        c4.addAP();
        c4.setBuildingBlockType(BBType.CAP);
        
        g.addVertex(s);
        g.appendVertexOnAP(s.getAP(0), v.getAP(0));
        g.appendVertexOnAP(s.getAP(1), c1.getAP(0));
        g.appendVertexOnAP(v.getAP(1), c2.getAP(0));
        g.appendVertexOnAP(v.getAP(2), c3.getAP(0));
        g.appendVertexOnAP(v.getAP(3), c4.getAP(0));
        
        Randomizer rng = new Randomizer(1234L);
        Vertex expected = v;
        for (int i=0; i<5; i++)
        {
            Vertex chosen = EAUtils.selectNonScaffoldNonCapVertex(g,rng);
            assertEquals(expected, chosen, "Index of the only choosable vertex");
        }
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testChooseNumberOfSitesToMutate() throws Exception
    {
        double[] weights = new double[] {0,0,0,0,1};
        assertEquals(4,EAUtils.chooseNumberOfSitesToMutate(weights,1.0));
        assertEquals(4,EAUtils.chooseNumberOfSitesToMutate(weights,0.00000001));
        
        weights = new double[] {1,0,0,0,1};
        assertEquals(4,EAUtils.chooseNumberOfSitesToMutate(weights,1.0));
        assertEquals(0,EAUtils.chooseNumberOfSitesToMutate(weights,0.00000001));
        
        weights = new double[] {1,1,1,1,1};
        assertEquals(4,EAUtils.chooseNumberOfSitesToMutate(weights,1.0));
        assertEquals(4,EAUtils.chooseNumberOfSitesToMutate(weights,0.800001));
        assertEquals(3,EAUtils.chooseNumberOfSitesToMutate(weights,0.799999));
        assertEquals(3,EAUtils.chooseNumberOfSitesToMutate(weights,0.600001));
        assertEquals(2,EAUtils.chooseNumberOfSitesToMutate(weights,0.599999));
        assertEquals(2,EAUtils.chooseNumberOfSitesToMutate(weights,0.400001));
        assertEquals(1,EAUtils.chooseNumberOfSitesToMutate(weights,0.399999));
        assertEquals(1,EAUtils.chooseNumberOfSitesToMutate(weights,0.200001));
        assertEquals(0,EAUtils.chooseNumberOfSitesToMutate(weights,0.199999));
        assertEquals(0,EAUtils.chooseNumberOfSitesToMutate(weights,0.000001));
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testMakeGraphFromFragmentationOfMol() throws Exception
    {
        // We use a hard-coded molecule to ensure the 3D geometry is fixed
        assertTrue(tempDir.isDirectory(),"Should be a directory ");
        String structureFile = tempDir.getAbsolutePath() + SEP + "mol.sdf";
        DenoptimIO.writeData(structureFile,
                "" + NL
                + " OpenBabel03302310043D" + NL
                + "" + NL
                + " 33 35  0  0  0  0  0  0  0  0999 V2000" + NL
                + "   -1.5455    1.4965    3.4529 O   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -1.1783    1.0876    2.3182 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -1.8597   -0.0221    1.6796 N   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -3.0535   -0.6083    2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    0.0153    1.7383    1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -0.1038    1.5947    0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0" + NL
                + "    0.9646    2.2439   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    2.0315    1.3700   -0.8940 C   0  0  2  0  0  0  0  0  0  0  0  0" + NL
                + "    3.0842    2.1330   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    3.5659    3.1894   -0.9391 F   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    4.1344    1.2898   -2.0067 F   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    2.5295    2.6237   -2.8597 F   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    1.5529    0.2692   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    0.4699   -0.4528   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -0.3192    0.1414   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -1.2683   -0.6053    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -1.5222   -1.9320    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -0.8092   -2.5038   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -1.1169   -3.8201   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -0.4725   -4.5263   -2.4070 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    0.2040   -1.7556   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -3.7666   -0.9444    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -3.5865    0.1389    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -2.7606   -1.4709    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    0.9449    1.2474    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    0.0550    2.8163    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -1.0337    2.1265   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    2.5075    0.9860    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -2.2462   -2.5403    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -0.6162   -3.9902   -3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "   -0.9204   -5.5374   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    0.6107   -4.6349   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "    0.8117   -2.1861   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0" + NL
                + "  1  2  2  0  0  0  0" + NL
                + "  2  3  1  0  0  0  0" + NL
                + "  2  5  1  0  0  0  0" + NL
                + "  3  4  1  0  0  0  0" + NL
                + "  4 22  1  0  0  0  0" + NL
                + "  4 23  1  0  0  0  0" + NL
                + "  4 24  1  0  0  0  0" + NL
                + "  5  6  1  0  0  0  0" + NL
                + "  5 25  1  0  0  0  0" + NL
                + "  5 26  1  0  0  0  0" + NL
                + "  6  7  1  0  0  0  0" + NL
                + "  6 27  1  6  0  0  0" + NL
                + "  7  8  1  0  0  0  0" + NL
                + "  8  9  1  0  0  0  0" + NL
                + "  8 13  1  0  0  0  0" + NL
                + "  8 28  1  1  0  0  0" + NL
                + "  9 10  1  0  0  0  0" + NL
                + "  9 11  1  0  0  0  0" + NL
                + "  9 12  1  0  0  0  0" + NL
                + " 13 14  1  0  0  0  0" + NL
                + " 14 15  2  0  0  0  0" + NL
                + " 15 16  1  0  0  0  0" + NL
                + " 15  6  1  0  0  0  0" + NL
                + " 16 17  2  0  0  0  0" + NL
                + " 16  3  1  0  0  0  0" + NL
                + " 17 18  1  0  0  0  0" + NL
                + " 17 29  1  0  0  0  0" + NL
                + " 18 19  1  0  0  0  0" + NL
                + " 18 21  2  0  0  0  0" + NL
                + " 19 20  1  0  0  0  0" + NL
                + " 20 30  1  0  0  0  0" + NL
                + " 20 31  1  0  0  0  0" + NL
                + " 20 32  1  0  0  0  0" + NL
                + " 21 14  1  0  0  0  0" + NL
                + " 21 33  1  0  0  0  0" + NL
                + "M  END" + NL
                + "$$$$", false);
        IAtomContainer mol = DenoptimIO.readSDFFile(structureFile).get(0);
        GAParameters settings = new GAParameters();
        
        List<CuttingRule> cuttingRules = new ArrayList<CuttingRule>();
        cuttingRules.add(new CuttingRule("cC", "[c]", "[C]", "~", 0, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("cN", "[c]", "[#7]", "~", 1, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("cO", "[c]", "[#8]", "~", 2, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("OC", "[O]", "[C]", "-", 3, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("CF", "[C]", "[F]", "-", 4, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("NC", "[N]", "[C]", "-", 5, 
                new ArrayList<String>()));
        
        DGraph graph = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), 
                ScaffoldingPolicy.LARGEST_FRAGMENT);
        
        assertEquals(16, graph.getVertexCount());
        assertEquals(15, graph.getEdgeCount());
        assertEquals(2, graph.getRingCount());
        assertEquals(0, graph.getVertexList()
                .stream()
                .filter(v -> v instanceof Template)
                .count());
        
        DGraph graphWithTemplate = graph.embedPatternsInTemplates(
                GraphPattern.RING, new FragmentSpace(), ContractLevel.FIXED);
        
        assertEquals(7, graphWithTemplate.getVertexCount());
        assertEquals(6, graphWithTemplate.getEdgeCount());
        assertEquals(0, graphWithTemplate.getRingCount());
        List<Vertex> templates = graphWithTemplate.getVertexList()
                .stream()
                .filter(v -> v instanceof Template)
                .collect(Collectors.toList());
        assertEquals(1, templates.size());
        Template tmpl = (Template) templates.get(0);
        assertEquals(BBType.SCAFFOLD, tmpl.getBuildingBlockType());
        assertEquals(ContractLevel.FIXED, tmpl.getContractLevel());
        assertEquals(2, tmpl.getInnerGraph().getRingCount());
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testMakeGraphFromFragmentationOfMol_ScaffoldingPolicy() 
            throws Exception
    {
        SmilesParser p = new SmilesParser(builder);
        IAtomContainer mol = p.parseSmiles("c1ccccc1OCN(CC)(C)[Ru](N)(N)C#O");
        
        GAParameters settings = new GAParameters();
        
        List<CuttingRule> cuttingRules = new ArrayList<CuttingRule>();
        cuttingRules.add(new CuttingRule("C-O", "[#6]", "[#8]", "-", 2, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("N-C", "[#7]", "[#6]", "-", 5, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("Ru-Any", "[Ru]", "[$([*])]", "~", 5, 
                new ArrayList<String>()));
        
        DGraph graph1 = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), 
                ScaffoldingPolicy.LARGEST_FRAGMENT);
        
        assertEquals(10, graph1.getVertexCount());
        assertEquals(9, graph1.getEdgeCount());
        assertEquals(0, graph1.getRingCount());
        List<Vertex> scaffolds = graph1.getVertexList()
                .stream()
                .filter(v -> BBType.SCAFFOLD == v.getBuildingBlockType())
                .collect(Collectors.toList());
        assertEquals(1, scaffolds.size());
        Vertex scaffold = scaffolds.get(0);
        IAtomContainer iacScaffold = scaffold.getIAtomContainer();
        assertEquals(6, iacScaffold.getAtomCount());
        
        ScaffoldingPolicy policy = ScaffoldingPolicy.ELEMENT;
        policy.label = "Ru";
        
        DGraph graph2 = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), policy);
        
        assertEquals(10, graph2.getVertexCount());
        assertEquals(9, graph2.getEdgeCount());
        assertEquals(0, graph2.getRingCount());
        scaffolds = graph2.getVertexList()
                .stream()
                .filter(v -> BBType.SCAFFOLD == v.getBuildingBlockType())
                .collect(Collectors.toList());
        assertEquals(1, scaffolds.size());
        scaffold = scaffolds.get(0);
        iacScaffold = scaffold.getIAtomContainer();
        assertEquals(1, iacScaffold.getAtomCount());
        assertEquals("Ru", iacScaffold.getAtom(0).getSymbol());
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testMakeGraphFromFragmentationOfMol_Symmetry() throws Exception
    {
        SmilesParser p = new SmilesParser(builder);
        IAtomContainer mol = p.parseSmiles(
                "Oc1cc(O)cc(O)c1CN(CC)(CC)[Ru](N)(Nc1c(F)cc(F)cc1(Cl))C#O");
        
        GAParameters settings = new GAParameters();
        
        List<CuttingRule> cuttingRules = new ArrayList<CuttingRule>();
        cuttingRules.add(new CuttingRule("C-F", "[#6]", "[#9]", "-", 1, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("C-O", "[#6]", "[#8]", "-", 2, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("N-C", "[#7]", "[#6]", "-", 5, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("Ru-Any", "[Ru]", "[$([*])]", "~", 5, 
                new ArrayList<String>()));
        
        DGraph graph1 = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), 
                ScaffoldingPolicy.LARGEST_FRAGMENT);
        
        assertEquals(14, graph1.getVertexCount());
        assertEquals(13, graph1.getEdgeCount());
        assertEquals(0, graph1.getRingCount());
        assertEquals(4, graph1.getSymmetricSetCount());
        boolean foundO = false;
        boolean foundF = false;
        Iterator<SymmetricVertexes> iter = graph1.getSymSetsIterator();
        while (iter.hasNext())
        {
            SymmetricVertexes ss = iter.next();
            String el = ss.get(0).getIAtomContainer().getAtom(0).getSymbol();
            if ("O".equals(el))
                foundO = true;
            else if ("F".equals(el))
                foundF = true;
        }
        assertTrue(foundO);
        assertTrue(foundF);
        
        ScaffoldingPolicy policy = ScaffoldingPolicy.ELEMENT;
        policy.label = "Cl";
        
        DGraph graph2 = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), policy);
        
        assertEquals(14, graph2.getVertexCount());
        assertEquals(13, graph2.getEdgeCount());
        assertEquals(0, graph2.getRingCount());
        assertEquals(4, graph2.getSymmetricSetCount());
        foundO = false;
        foundF = false;
        iter = graph2.getSymSetsIterator();
        while (iter.hasNext())
        {
            SymmetricVertexes ss = iter.next();
            String el = ss.get(0).getIAtomContainer().getAtom(0).getSymbol();
            if ("O".equals(el))
                foundO = true;
            else if ("F".equals(el))
                foundF = true;
        }
        assertTrue(foundO);
        assertTrue(foundF);
        
 
        policy = ScaffoldingPolicy.ELEMENT;
        policy.label = "F";
        
        DGraph graph3 = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), policy);
 
        assertEquals(14, graph3.getVertexCount());
        assertEquals(13, graph3.getEdgeCount());
        assertEquals(0, graph3.getRingCount());
        assertEquals(3, graph3.getSymmetricSetCount());
        foundO = false;
        foundF = false;
        iter = graph3.getSymSetsIterator();
        while (iter.hasNext())
        {
            SymmetricVertexes ss = iter.next();
            String el = ss.get(0).getIAtomContainer().getAtom(0).getSymbol();
            if ("O".equals(el))
                foundO = true;
            else if ("F".equals(el))
                foundF = true;
        }
        assertTrue(foundO);
        assertFalse(foundF);
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testMakeGraphFromFragmentationOfMol_linearities() 
            throws Exception
    {
        SmilesParser p = new SmilesParser(builder);
        IAtomContainer mol = p.parseSmiles("C#C-C#C-C#N");
 
        // 2D is enough to get linearities. No need to waste time getting 3D
        StructureDiagramGenerator sdg = new StructureDiagramGenerator();
        sdg.generateCoordinates(mol);
        
        GAParameters settings = new GAParameters();
        
        List<CuttingRule> cuttingRules = new ArrayList<CuttingRule>();
        cuttingRules.add(new CuttingRule("C-C", "[#6]", "[#6]", "-", 2, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("C-X", "[#6]", "[#9,#17,#35,#53]", "~",
                3, new ArrayList<String>()));
        
        // Must add du on linearities
        DGraph graph = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), 
                ScaffoldingPolicy.LARGEST_FRAGMENT, 170);
        
        assertEquals(3, graph.getVertexCount());
        assertEquals(2, graph.getEdgeCount());
        assertEquals(0, graph.getRingCount());
        int duAtmCount = 0;
        for (Vertex v : graph.getVertexList())
        {
            for (IAtom a : v.getIAtomContainer().atoms())
            {
                if (DENOPTIMConstants.DUMMYATMSYMBOL.equals(
                        MoleculeUtils.getSymbolOrLabel(a)))
                    duAtmCount++;
            }
             
        }
        assertEquals(4, duAtmCount);
        
        // Without linearities
        IAtomContainer molNonLinear = p.parseSmiles("C(Cl)(F)Br");
        sdg.generateCoordinates(molNonLinear);
        
        DGraph graph1 = EAUtils.makeGraphFromFragmentationOfMol(molNonLinear,
                cuttingRules, settings.getLogger(), 
                ScaffoldingPolicy.LARGEST_FRAGMENT, 160);
        
        assertEquals(4, graph1.getVertexCount());
        assertEquals(3, graph1.getEdgeCount());
        assertEquals(0, graph1.getRingCount());
        duAtmCount = 0;
        for (Vertex v : graph1.getVertexList())
        {
            for (IAtom a : v.getIAtomContainer().atoms())
            {
                if (DENOPTIMConstants.DUMMYATMSYMBOL.equals(
                        MoleculeUtils.getSymbolOrLabel(a)))
                    duAtmCount++;
            }
             
        }
        assertEquals(0, duAtmCount);
        
        // there are linearities but we do not want Du on linearities
        DGraph graph2 = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), 
                ScaffoldingPolicy.LARGEST_FRAGMENT); 
        // By default we do not add Du on linearities
        
        assertEquals(3, graph2.getVertexCount());
        assertEquals(2, graph2.getEdgeCount());
        assertEquals(0, graph2.getRingCount());
        duAtmCount = 0;
        for (Vertex v : graph2.getVertexList())
        {
            for (IAtom a : v.getIAtomContainer().atoms())
            {
                if (DENOPTIMConstants.DUMMYATMSYMBOL.equals(
                        MoleculeUtils.getSymbolOrLabel(a)))
                    duAtmCount++;
            }
             
        }
        assertEquals(0, duAtmCount);
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testMakeGraphFromFragmentationOfMol_symmetry() throws Exception
    {
        SmilesParser p = new SmilesParser(builder);
        IAtomContainer mol = p.parseSmiles(
                "P123C(OC[SiH2]O1)(OC[SiH2]O2)OC[SiH2]O3");
        GAParameters settings = new GAParameters();
        
        List<CuttingRule> cuttingRules = new ArrayList<CuttingRule>();
        cuttingRules.add(new CuttingRule("PC-O", "[$(CP)]", "[O]", "-", -1, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("C-O", "[C]", "[O]", "-", 0, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("C-Si", "[C]", "[Si]", "-", 1, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("Si-O", "[Si]", "[O]", "-", 2, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("P-C", "[P]", "[C]", "-", 3, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("P-O", "[P]", "[O]", "-", 4, 
                new ArrayList<String>()));
        
        ScaffoldingPolicy scaffoldOnP = ScaffoldingPolicy.ELEMENT;
        scaffoldOnP.label = "P";
        DGraph graph = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), 
                scaffoldOnP, 170);
        
        assertEquals(6, graph.getSymmetricSetCount());
        List<List<Integer>> expected = new ArrayList<List<Integer>>();
        expected.add(Arrays.asList(3, 9, 15));      
        expected.add(Arrays.asList(5, 11, 17));  
        expected.add(Arrays.asList(7, 13, 19));
        expected.add(Arrays.asList(4, 10, 16));
        expected.add(Arrays.asList(2, 8, 14));
        expected.add(Arrays.asList(6, 12, 18));
        for (List<Integer> vrtxIDs : expected)
        {
            SymmetricVertexes sv0 = graph.getSymSetForVertex(
                    graph.getVertexWithId(vrtxIDs.get(0)));
            assertFalse(sv0.isEmpty());
            for (int i=1; i<vrtxIDs.size(); i++)
            {
                SymmetricVertexes svI = graph.getSymSetForVertex(
                        graph.getVertexWithId(vrtxIDs.get(i)));
                assertTrue(sv0 == svI);
            }
        }
        
        IAtomContainer mol2 = p.parseSmiles(
                "C1C(C(C(F)(F)(F))(C(F)(F)(F)))OCCC1((N(C([H])([H])C3=C"
                + "(C(=C(C(=C3[H])[H])[F])[F]))(C([H])([H])C3=C(C(=C(C"
                + "(=C3[H])[H])[F])[F]))))");
 
        cuttingRules = new ArrayList<CuttingRule>();
        cuttingRules.add(new CuttingRule("C-C", "[#6]", "[#6]", "-!@", -1, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("C-X", "[#6]", "[#9]", "-", 0, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("C-N", "[#6]", "[N]", "-", 1, 
                new ArrayList<String>()));
        
        ScaffoldingPolicy scaffold = ScaffoldingPolicy.LARGEST_FRAGMENT;
 
        graph = EAUtils.makeGraphFromFragmentationOfMol(mol2,
                cuttingRules, settings.getLogger(), 
                scaffold, 170);
        
        assertEquals(5, graph.getSymmetricSetCount());
        expected = new ArrayList<List<Integer>>();
        expected.add(Arrays.asList(11, 15));      
        expected.add(Arrays.asList(2, 6));  
        expected.add(Arrays.asList(3, 4, 5, 7, 8, 9));
        expected.add(Arrays.asList(13, 14, 17, 18));
        expected.add(Arrays.asList(12, 16));
        for (List<Integer> vrtxIDs : expected)
        {
            SymmetricVertexes sv0 = graph.getSymSetForVertex(
                    graph.getVertexWithId(vrtxIDs.get(0)));
            assertFalse(sv0.isEmpty());
            for (int i=1; i<vrtxIDs.size(); i++)
            {
                SymmetricVertexes svI = graph.getSymSetForVertex(
                        graph.getVertexWithId(vrtxIDs.get(i)));
                assertTrue(sv0 == svI);
            }
        }
        
    }
    
    
//------------------------------------------------------------------------------
    
    @Test
    public void testMakeGraphFromFragmentationOfMol_cappingGroups() 
            throws Exception
    {
        SmilesParser p = new SmilesParser(builder);
        IAtomContainer mol = p.parseSmiles("Cc1cnc(Cl)cc1O");
        MoleculeUtils.explicitHydrogens(mol);
 
        // 2D is enough to get linearities. No need to waste time getting 3D
        StructureDiagramGenerator sdg = new StructureDiagramGenerator();
        sdg.generateCoordinates(mol);
        
        GAParameters settings = new GAParameters();
        
        List<CuttingRule> cuttingRules = new ArrayList<CuttingRule>();
        cuttingRules.add(new CuttingRule("sAr", "[c]", "[*]", "-", 2, 
                new ArrayList<String>()));
        cuttingRules.add(new CuttingRule("Ox", "[O]", "[*]", "-", 3, 
                new ArrayList<String>()));
 
        APClass hyd1 = APClass.make("hyd:1");
        APClass sAr0 = APClass.make("sAr:0");
        APClass ox0 = APClass.make("Ox:0");
        Fragment capH = new Fragment();
        capH.addAtom(new Atom("H", new Point3d()));
        capH.addAP(0, hyd1, new Point3d(1.0,0,0));
        
        ArrayList<Vertex> cappingGroups = new ArrayList<Vertex>();
        cappingGroups.add(capH);
        
        HashMap<APClass, APClass> capMap = new HashMap<APClass, APClass>();
        capMap.put(sAr0, hyd1);
        capMap.put(ox0, hyd1);
        
        FragmentSpaceParameters fsp = new FragmentSpaceParameters();
        FragmentSpace fragSpace = new FragmentSpace(fsp,
                new ArrayList<Vertex>(), //no scaffolds
                new ArrayList<Vertex>(), //no fragments
                cappingGroups, //H as capping
                new HashMap<APClass,ArrayList<APClass>>(), 
                capMap, 
                new HashSet<APClass>(), 
                new HashMap<APClass,ArrayList<APClass>>());
        fragSpace.setAPclassBasedApproach(true);
        
        settings.setParameters(fsp);
        
        // Without a fragment space we do not identify capping groups
        DGraph graph = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), 
                ScaffoldingPolicy.LARGEST_FRAGMENT, 170);
        assertEquals(7, graph.getVertexCount());
        graph.removeCappingGroups();
        assertEquals(7, graph.getVertexCount());
        
        graph = EAUtils.makeGraphFromFragmentationOfMol(mol,
                cuttingRules, settings.getLogger(), 
                ScaffoldingPolicy.LARGEST_FRAGMENT, 170, fragSpace);
        assertEquals(7, graph.getVertexCount());
        //In case you want to take a look ar the results
        // DenoptimIO.writeGraphToSDF(new File("/tmp/graph.sdf"), graph, false,  
        // true,  settings.getLogger(), settings.getRandomizer());
        graph.removeCappingGroups();
        assertEquals(4, graph.getVertexCount());
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testSearchForApPairsSuitableToRingFusion() throws Exception
    {
        APClass apcA = APClass.make("apcA:1");
        APClass apcB = APClass.make("apcB:1");
        APClass apcC = APClass.make("apcC:1");
        APClass apcD = APClass.make("apcD:1");
        APClass apcE = APClass.make("apcE:1");
        APClass apcF = APClass.make("apcF:1");
        APClass apcG = APClass.make("apcG:1");
        APClass apcNotFusable = APClass.make("apcNotFusable:0");
        APClass apcFusedBridge = APClass.make("apcFusedBridge:0");
        APClass hyd = APClass.make("hyd:1");
        
        // Utilities
        Logger logger = Logger.getLogger("DummyLogger");
        Randomizer rng = new Randomizer();
        
        // Make a fragment space that saturates all valences
        HashMap<APClass,APClass> capMap = new HashMap<APClass,APClass>();
        capMap.put(apcA,hyd);
        capMap.put(apcB,hyd);
        capMap.put(apcC,hyd);
        capMap.put(apcD,hyd);
        capMap.put(apcE,hyd);
        capMap.put(apcF,hyd);
        capMap.put(apcG,hyd);
        capMap.put(apcNotFusable,hyd);
        
        ArrayList<Vertex> cappingGroups = new ArrayList<Vertex>();
        Fragment capH = new Fragment();
        capH.addAtom(new Atom("H", new Point3d()));
        capH.addAP(0, new Point3d(1.0, 0, 0), hyd);
        cappingGroups.add(capH);
        
        // Allows some ring closures via APClass compatibility
        HashMap<APClass,ArrayList<APClass>> rcCMap = 
                new HashMap<APClass,ArrayList<APClass>>();
        rcCMap.put(apcA, new ArrayList<APClass>(Arrays.asList(apcFusedBridge)));
        rcCMap.put(apcB, new ArrayList<APClass>(Arrays.asList(apcFusedBridge)));
        rcCMap.put(apcC, new ArrayList<APClass>(Arrays.asList(apcFusedBridge)));
        rcCMap.put(apcD, new ArrayList<APClass>(Arrays.asList(apcFusedBridge)));
        rcCMap.put(apcE, new ArrayList<APClass>(Arrays.asList(apcFusedBridge)));
        rcCMap.put(apcF, new ArrayList<APClass>(Arrays.asList(apcFusedBridge)));
        rcCMap.put(apcG, new ArrayList<APClass>(Arrays.asList(apcFusedBridge)));
        // NB: apcNotFusable is intentionally not added to RC-CPMap!
        
        FragmentSpaceParameters fsp = new FragmentSpaceParameters();
        FragmentSpace fragSpace = new FragmentSpace(fsp,
                new ArrayList<Vertex>(), //no scaffolds
                new ArrayList<Vertex>(), //no fragments
                cappingGroups, //H as capping
                new HashMap<APClass,ArrayList<APClass>>(), 
                capMap, new HashSet<APClass>(), 
                rcCMap);
        fragSpace.setAPclassBasedApproach(true);
        
        RingClosureParameters rcParams = new RingClosureParameters();
        
        //
        // Case 0: APClass compatibility decides which APs can do ring fusion
        //
        SmilesParser parser = new SmilesParser(builder);
        IAtomContainer mol = parser.parseSmiles("c1ccccc1");
        MoleculeUtils.explicitHydrogens(mol);
        StructureDiagramGenerator sdg = new StructureDiagramGenerator();
        sdg.generateCoordinates(mol);
        Fragment frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 2, apcNotFusable);
        replaceHatomWithAP(frag, 3, apcNotFusable);
        replaceHatomWithAP(frag, 4, apcA);
        replaceHatomWithAP(frag, 5, apcA);
        DGraph graph = new DGraph();
        graph.addVertex(frag);
 
        List<List<RelatedAPPair>> combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(1, combinations.size());
        assertEquals(1, combinations.get(0).size());
        assertEquals(2, combinations.get(0).get(0).apA.getIndexInOwner());
        assertEquals(3, combinations.get(0).get(0).apB.getIndexInOwner());
        
        
        //
        // Case 1: one benzene fragment with 6 APs all in same symmetric set, 
        // but NO request to project on symmetric APs
        //
        parser = new SmilesParser(builder);
        mol = parser.parseSmiles("c1ccccc1");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        for (int i= 0; i<6; i++)
        {
            replaceHatomWithAP(frag, i, apcA);
        }
        graph = new DGraph();
        graph.addVertex(frag);
 
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(6, combinations.size());
        Set<AttachmentPoint> involvedAPs = new HashSet<AttachmentPoint>();
        for (List<RelatedAPPair> comb : combinations)
        {
            assertEquals(1, comb.size());
            RelatedAPPair pair = comb.get(0);
            assertTrue(frag.getAttachmentPoints().contains(pair.apA));
            assertTrue(frag.getAttachmentPoints().contains(pair.apB));
            assertTrue(graph.getAttachmentPoints().contains(pair.apA));
            assertTrue(graph.getAttachmentPoints().contains(pair.apB));
            involvedAPs.add(pair.apA);
            involvedAPs.add(pair.apB);
        }
        assertEquals(6, involvedAPs.size());
        
        
        //
        // Case 2: one benzene fragment with 6 APs all in same symmetric set, 
        // and we do request projection on symmetric APs
        //
        combinations = EAUtils.searchRingFusionSites(graph, fragSpace, rcParams, true, logger, rng);
        
        // we aim at the maximum symmetry, so we find two combinations that
        // each accounts for 3 ring-fusion sites (i.e., pairs of APs that can 
        // be used simultaneously to create each a fused ring)
        assertEquals(2, combinations.size());
        involvedAPs = new HashSet<AttachmentPoint>();
        for (List<RelatedAPPair> comb : combinations)
        {
            assertEquals(3, comb.size());
            involvedAPs = new HashSet<AttachmentPoint>();
            for (RelatedAPPair pair : comb)
            {
                involvedAPs.add(pair.apA);
                involvedAPs.add(pair.apB);
            }
            // both combination must involve all APs due to symmetry
            assertEquals(6, involvedAPs.size());
        }
       
        
        //
        // Case 3: Test handling of intra-fragment symmetry (i.e., symmetric APs)
        // but NO request to project on symmetric APs
        //
//         This is the vertex we work with (NB: A, B, C are APClasses)
//          
//             B    A     H     C
//              3--4      11--10    
//             /    \     /    \
//          A 2      5---6      9 C
//             \    /     \    /
//              1--0       7--8
//             B    A     H    C
//         
        mol = parser.parseSmiles("c1ccccc1c1ccccc1");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 1, apcB);
        replaceHatomWithAP(frag, 2, apcA);
        replaceHatomWithAP(frag, 3, apcB);
        replaceHatomWithAP(frag, 4, apcA);
        replaceHatomWithAP(frag, 8, apcC);
        replaceHatomWithAP(frag, 9, apcC);
        replaceHatomWithAP(frag, 10, apcC);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        
        combinations = EAUtils.searchRingFusionSites(graph, fragSpace, rcParams, false, logger, rng);
       
        assertEquals(6, combinations.size());
        int[] apUsageCounts = new int[8];
        for (List<RelatedAPPair> comb : combinations)
        {
            assertEquals(1, comb.size());
            for (RelatedAPPair pair : comb)
            {
                apUsageCounts[pair.apA.getIndexInOwner()] = 
                        apUsageCounts[pair.apA.getIndexInOwner()] + 1;
                apUsageCounts[pair.apB.getIndexInOwner()] = 
                        apUsageCounts[pair.apB.getIndexInOwner()] + 1;
            }
        }
        assertEquals(1, apUsageCounts[0]);
        assertEquals(2, apUsageCounts[1]);
        assertEquals(2, apUsageCounts[2]);
        assertEquals(2, apUsageCounts[3]);
        assertEquals(1, apUsageCounts[4]);
        assertEquals(1, apUsageCounts[5]);
        assertEquals(2, apUsageCounts[6]);
        assertEquals(1, apUsageCounts[7]);
        
        
        //
        // Case 4: as above but we do request to project on symmetric APs
        //
//         This is the vertex we work with (NB: A, B, C are APClasses)
//          
//             B    A     H     C
//              3--4      11--10    
//             /    \     /    \
//          A 2      5---6      9 C
//             \    /     \    /
//              1--0       7--8
//             B    A     H    C
//         
        combinations = EAUtils.searchRingFusionSites(graph, fragSpace, rcParams, true, logger, rng);
        
        assertEquals(5, combinations.size());
        apUsageCounts = new int[8];
        int[] sizesCount = new int[4];
        for (List<RelatedAPPair> comb : combinations)
        {
            sizesCount[comb.size()] = sizesCount[comb.size()] +1;
            for (RelatedAPPair pair : comb)
            {
                apUsageCounts[pair.apA.getIndexInOwner()] = 
                        apUsageCounts[pair.apA.getIndexInOwner()] + 1;
                apUsageCounts[pair.apB.getIndexInOwner()] = 
                        apUsageCounts[pair.apB.getIndexInOwner()] + 1;
            }
        }
        assertEquals(2, apUsageCounts[0]);
        assertEquals(3, apUsageCounts[1]);
        assertEquals(2, apUsageCounts[2]);
        assertEquals(3, apUsageCounts[3]);
        assertEquals(2, apUsageCounts[4]);
        assertEquals(1, apUsageCounts[5]);
        assertEquals(2, apUsageCounts[6]);
        assertEquals(1, apUsageCounts[7]);
        assertEquals(0, sizesCount[0]);
        assertEquals(2, sizesCount[1]);
        assertEquals(3, sizesCount[2]);
        assertEquals(0, sizesCount[3]);
        
        
        //
        // Case 5: mix symmetric and asymmetric and do request to project on symmetric APs
        //
//         This is the vertex we work with (NB: A, B, C are APClasses)
//          
//             B    A      C      D
//              3--4        12--11    
//             /    \       /    \
//          A 2      5--6--7     10 E
//             \    /       \    /
//              1--0         8--9
//             B    A       G    F
//         
        mol = parser.parseSmiles("c1ccccc1Oc1ccccc1");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 1, apcB);
        replaceHatomWithAP(frag, 2, apcA);
        replaceHatomWithAP(frag, 3, apcB);
        replaceHatomWithAP(frag, 4, apcA);
        replaceHatomWithAP(frag, 8, apcG);
        replaceHatomWithAP(frag, 9, apcF);
        replaceHatomWithAP(frag, 10, apcE);
        replaceHatomWithAP(frag, 11, apcD);
        replaceHatomWithAP(frag, 12, apcC);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        combinations = EAUtils.searchRingFusionSites(graph, fragSpace, rcParams, true, logger, rng);
        
        assertEquals(7, combinations.size());
        apUsageCounts = new int[11];
        sizesCount = new int[4];
        for (List<RelatedAPPair> comb : combinations)
        {
            sizesCount[comb.size()] = sizesCount[comb.size()] +1;
            for (RelatedAPPair pair : comb)
            {
                apUsageCounts[pair.apA.getIndexInOwner()] = 
                        apUsageCounts[pair.apA.getIndexInOwner()] + 1;
                apUsageCounts[pair.apB.getIndexInOwner()] = 
                        apUsageCounts[pair.apB.getIndexInOwner()] + 1;
            }
        }
        assertEquals(2, apUsageCounts[0]);
        assertEquals(3, apUsageCounts[1]);
        assertEquals(2, apUsageCounts[2]);
        assertEquals(3, apUsageCounts[3]);
        assertEquals(2, apUsageCounts[4]);
        assertEquals(1, apUsageCounts[5]);
        assertEquals(2, apUsageCounts[6]);
        assertEquals(2, apUsageCounts[7]);
        assertEquals(2, apUsageCounts[8]);
        assertEquals(1, apUsageCounts[9]);
        assertEquals(0, apUsageCounts[10]);
        assertEquals(0, sizesCount[0]);
        assertEquals(4, sizesCount[1]);
        assertEquals(3, sizesCount[2]);
        assertEquals(0, sizesCount[3]);
        
        
        //
        // Case 6: mix different types of ring fusion sites, some 4el, other 2el
        // NO request to project on symmetric APs
        //
//         This is the vertex we work with (NB: A, B, C are APClasses)
//          
//             B    A     C     C
//              3--4      11--10    
//             /    \     /    \
//          A 2      5---6      9 C
//             \    /     \    /
//              1--0       7--8
//             B    A     C    C
//         
        mol = parser.parseSmiles("c1ccccc1c1ccccc1");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 1, apcB);
        replaceHatomWithAP(frag, 2, apcA);
        replaceHatomWithAP(frag, 3, apcB);
        replaceHatomWithAP(frag, 4, apcA);
        replaceHatomWithAP(frag, 7, apcC);
        replaceHatomWithAP(frag, 8, apcC);
        replaceHatomWithAP(frag, 9, apcC);
        replaceHatomWithAP(frag, 10, apcC);
        replaceHatomWithAP(frag, 11, apcC);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        combinations = EAUtils.searchRingFusionSites(graph, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(12, combinations.size());
        apUsageCounts = new int[10];
        sizesCount = new int[4];
        for (List<RelatedAPPair> comb : combinations)
        {
            sizesCount[comb.size()] = sizesCount[comb.size()] +1;
            for (RelatedAPPair pair : comb)
            {
                apUsageCounts[pair.apA.getIndexInOwner()] = 
                        apUsageCounts[pair.apA.getIndexInOwner()] + 1;
                apUsageCounts[pair.apB.getIndexInOwner()] = 
                        apUsageCounts[pair.apB.getIndexInOwner()] + 1;
            }
        }
        assertEquals(3, apUsageCounts[0]);
        assertEquals(2, apUsageCounts[1]);
        assertEquals(2, apUsageCounts[2]);
        assertEquals(2, apUsageCounts[3]);
        assertEquals(3, apUsageCounts[4]);
        assertEquals(3, apUsageCounts[5]); // AP on atm 7
        assertEquals(2, apUsageCounts[6]); // AP on atm 8
        assertEquals(2, apUsageCounts[7]); // AP on atm 9
        assertEquals(2, apUsageCounts[8]); // AP on atm 10
        assertEquals(3, apUsageCounts[9]); // AP on atm 11
        assertEquals(0, sizesCount[0]);
        assertEquals(12, sizesCount[1]);
        assertEquals(0, sizesCount[2]);
        assertEquals(0, sizesCount[3]);
        
        
        //
        // Case 7: mix different types of ring fusion sites, some 4el, other 2el
        // With request of exploiting symmetry
        //
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, true, logger, rng);
        
        assertEquals(8, combinations.size());
        apUsageCounts = new int[10];
        sizesCount = new int[4];
        for (List<RelatedAPPair> comb : combinations)
        {
            sizesCount[comb.size()] = sizesCount[comb.size()] +1;
            for (RelatedAPPair pair : comb)
            {
                apUsageCounts[pair.apA.getIndexInOwner()] = 
                        apUsageCounts[pair.apA.getIndexInOwner()] + 1;
                apUsageCounts[pair.apB.getIndexInOwner()] = 
                        apUsageCounts[pair.apB.getIndexInOwner()] + 1;
            }
        }
        assertEquals(4, apUsageCounts[0]);
        assertEquals(3, apUsageCounts[1]);
        assertEquals(2, apUsageCounts[2]);
        assertEquals(3, apUsageCounts[3]);
        assertEquals(4, apUsageCounts[4]);
        assertEquals(4, apUsageCounts[5]); // AP on atm 7
        assertEquals(3, apUsageCounts[6]); // AP on atm 8
        assertEquals(2, apUsageCounts[7]); // AP on atm 9
        assertEquals(3, apUsageCounts[8]); // AP on atm 10
        assertEquals(4, apUsageCounts[9]); // AP on atm 11
        assertEquals(0, sizesCount[0]);
        assertEquals(0, sizesCount[1]);
        assertEquals(8, sizesCount[2]);
        assertEquals(0, sizesCount[3]);
       
        
        //
        // Case 8: detect different types of ring fusion sites
        //
//         This is the vertex we work with (NB: A, B, C are APClasses)
//
//  [1,2] is a 2el2atm site
//  [2,3] is a 2el2atm site
//             [9,10] is a 2el2atm site
//       [3,10] is a 4el4atm site
// 
//  A    A    A     A
//   2--3      10--9           [9,11] is a 3el3atm site
//   |   \     /    \    A
//   |    4---5      8--11          [11,17] is 4el3atm site
//   |   /     \    /    \     A
//   1--0(O)    6--7   12[N+]--17           A    A                   A   A
//  A          A    \    /      |        20-21    26-27          33--34    38--39
//                  14--13      |       /    \    /    \        /     |   /     |
//                  A    \      | _18--19    22-25     28--31--32    35--37     40
//                       (N)15--16      \    /    \    /         \   /     \   /
//                       A              24-23    30--29           36       41
//            [6,14] is a 4el3atm site      A    A                 A        A 
//
//
        mol = parser.parseSmiles("o1cccc1c1cc2c(cc1)c[n+]3c(c2)Nc(c3)[Ru]c1ccc(cc1)c1ccc(cc1)[Ru]c1ccc(N1)c1cnN(c1)");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 1, apcA);
        replaceHatomWithAP(frag, 2, apcA);
        replaceHatomWithAP(frag, 3, apcA);
        replaceHatomWithAP(frag, 6, apcA);
        replaceHatomWithAP(frag, 9, apcA);
        replaceHatomWithAP(frag, 10, apcA);
        replaceHatomWithAP(frag, 11, apcA);
        replaceHatomWithAP(frag, 14, apcA);
        replaceHatomWithAP(frag, 15, apcA);
        replaceHatomWithAP(frag, 17, apcA);
        replaceHatomWithAP(frag, 21, apcA);
        replaceHatomWithAP(frag, 23, apcA);
        replaceHatomWithAP(frag, 26, apcA);
        replaceHatomWithAP(frag, 30, apcA);
        replaceHatomWithAP(frag, 34, apcA);
        replaceHatomWithAP(frag, 36, apcA);
        replaceHatomWithAP(frag, 38, apcA);
        replaceHatomWithAP(frag, 41, apcA);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        
        //Just in case you need to look at the mol/fragment/graph
        //DenoptimIO.writeSDFFile("/tmp/mol.sdf", mol);
        //DenoptimIO.writeVertexToSDF("/tmp/frag.sdf", frag);
        //DenoptimIO.writeGraphToSDF(new File("/tmp/graph.sdf"), graph, true,  true,  logger, rng);
        
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(17, combinations.size());
        apUsageCounts = new int[18];
        sizesCount = new int[4];
        Map<String,Integer> countTypes = new HashMap<String,Integer>();
        for (List<RelatedAPPair> comb : combinations)
        {
            sizesCount[comb.size()] = sizesCount[comb.size()] +1;
            for (RelatedAPPair pair : comb)
            {
                apUsageCounts[pair.apA.getIndexInOwner()] = 
                        apUsageCounts[pair.apA.getIndexInOwner()] + 1;
                apUsageCounts[pair.apB.getIndexInOwner()] = 
                        apUsageCounts[pair.apB.getIndexInOwner()] + 1;
                if (countTypes.containsKey(pair.propID))
                    countTypes.put(pair.propID, countTypes.get(pair.propID)+1);
                else 
                    countTypes.put(pair.propID, 1);
            }
        }
        assertEquals(1, apUsageCounts[0]); // AP on atm 1
        assertEquals(2, apUsageCounts[1]); // AP on atm 2
        assertEquals(3, apUsageCounts[2]); // AP on atm 3
        assertEquals(2, apUsageCounts[3]); // AP on atm 6
        assertEquals(2, apUsageCounts[4]); // AP on atm 9
        assertEquals(2, apUsageCounts[5]); // AP on atm 10
        assertEquals(2, apUsageCounts[6]); // AP on atm 11
        assertEquals(2, apUsageCounts[7]); // AP on atm 14
        assertEquals(1, apUsageCounts[8]); // AP on atm 15
        assertEquals(1, apUsageCounts[9]); // AP on atm 17
        assertEquals(2, apUsageCounts[10]); // AP on atm 21
        assertEquals(2, apUsageCounts[11]); // AP on atm 23
        assertEquals(2, apUsageCounts[12]); // AP on atm 26
        assertEquals(2, apUsageCounts[13]); // AP on atm 29
        assertEquals(2, apUsageCounts[14]); // AP on atm 34
        assertEquals(2, apUsageCounts[15]); // AP on atm 36
        assertEquals(2, apUsageCounts[16]); // AP on atm 38
        assertEquals(2, apUsageCounts[17]); // AP on atm 41
        assertEquals(0, sizesCount[0]);
        assertEquals(17, sizesCount[1]);
        assertEquals(0, sizesCount[2]);
        assertEquals(0, sizesCount[3]);
        assertEquals(3, countTypes.get("2el2atm")); //WARNING: hard code type name!
        assertEquals(2, countTypes.get("3el3atm_6+5")); //WARNING: hard code type name!
        assertEquals(2, countTypes.get("3el3atm_6+6")); //WARNING: hard code type name!
        assertEquals(4, countTypes.get("4el4atm_6+6")); //WARNING: hard code type name!
        assertEquals(2, countTypes.get("4el4atm_6+5")); //WARNING: hard code type name!
        assertEquals(4, countTypes.get("4el4atm_5+5")); //WARNING: hard code type name!
        
        
        //
        // Case 9: fusion involves APs located on different vertexes. In this
        // example each F# is a vertex.
        // 
        //                      \-3---2 
        //    A    A      A    /      |
        //     1--2       1---2   F3  1
        //    /    \     /  F1 \     /  
        //   0  F0  3-|-0       3-|-0
        //    \    /     \  F2 /     A
        //     5--4       /-0-\
        //                  A
        //
        parser = new SmilesParser(builder);
        IAtomContainer molF0 = parser.parseSmiles("c1ccccc1");
        MoleculeUtils.explicitHydrogens(molF0);
        sdg.generateCoordinates(molF0);
        Fragment fragF0 = new Fragment(molF0, BBType.FRAGMENT);
        replaceHatomWithAP(fragF0, 3, apcA);
        replaceHatomWithAP(fragF0, 1, apcA);
        replaceHatomWithAP(fragF0, 2, apcA);
        fragF0.setVertexId(0);
        
        // NB: conformation will be ignored
        IAtomContainer molF1 = parser.parseSmiles("C=CC=C");
        MoleculeUtils.explicitHydrogens(molF1);
        sdg.generateCoordinates(molF1);
        Fragment fragF1 = new Fragment(molF1, BBType.FRAGMENT);
        replaceHatomWithAP(fragF1, 0, apcA); 
        replaceHatomWithAP(fragF1, 0, apcA);
        replaceHatomWithAP(fragF1, 1, apcA);
        replaceHatomWithAP(fragF1, 2, apcA);
        replaceHatomWithAP(fragF1, 3, apcA); // 4
        replaceHatomWithAP(fragF1, 3, apcA);
        fragF1.setVertexId(1);
        
        IAtomContainer molF2 = parser.parseSmiles("N");
        MoleculeUtils.explicitHydrogens(molF2);
        sdg.generateCoordinates(molF2);
        Fragment fragF2 = new Fragment(molF2, BBType.FRAGMENT);
        replaceHatomWithAP(fragF2, 0, apcA);
        replaceHatomWithAP(fragF2, 0, apcA);
        replaceHatomWithAP(fragF2, 0, apcA);
        fragF2.setVertexId(2);
        
        IAtomContainer molF3 = parser.parseSmiles("C=CC=C");
        MoleculeUtils.explicitHydrogens(molF3);
        sdg.generateCoordinates(molF3);
        Fragment fragF3 = new Fragment(molF1, BBType.FRAGMENT);
        replaceHatomWithAP(fragF3, 0, apcA);
        replaceHatomWithAP(fragF3, 0, apcA);
        replaceHatomWithAP(fragF3, 3, apcA);
        fragF3.setVertexId(3);
        
        Vertex rcvOnF1a = FragmentSpace.getPolarizedRCV(true);
        Vertex rcvOnF2 = FragmentSpace.getPolarizedRCV(false);
        Vertex rcvOnF1b = FragmentSpace.getPolarizedRCV(true);
        Vertex rcvOnF3 = FragmentSpace.getPolarizedRCV(false);
        
        DGraph graphManyFrags = new DGraph();
        graphManyFrags.addVertex(fragF0);
        graphManyFrags.appendVertexOnAP(fragF0.getAP(0), fragF1.getAP(0));
        graphManyFrags.appendVertexOnAP(fragF1.getAP(4), fragF2.getAP(0));
        graphManyFrags.appendVertexOnAP(fragF1.getAP(1), rcvOnF1a.getAP(0));
        graphManyFrags.appendVertexOnAP(fragF2.getAP(1), rcvOnF2.getAP(0));
        graphManyFrags.appendVertexOnAP(fragF1.getAP(5), fragF3.getAP(0));
        graphManyFrags.appendVertexOnAP(fragF1.getAP(3), rcvOnF1b.getAP(0));
        graphManyFrags.appendVertexOnAP(fragF3.getAP(2), rcvOnF3.getAP(0));
        graphManyFrags.addRing(rcvOnF1a, rcvOnF2);
        graphManyFrags.addRing(rcvOnF1b, rcvOnF3);
        
        combinations = EAUtils.searchRingFusionSites(
                graphManyFrags, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(4, combinations.size());
        
        Map<Long,Integer> vertexUsageCounts = new HashMap<Long,Integer>();
        for (List<RelatedAPPair> comb : combinations)
        {
            for (RelatedAPPair pair : comb)
            {
                long vIdA = pair.apA.getOwner().getVertexId();
                if (vertexUsageCounts.containsKey(vIdA))
                {
                    vertexUsageCounts.put(vIdA, vertexUsageCounts.get(vIdA)+1);
                } else {
                    vertexUsageCounts.put(vIdA,1);
                }
                long vIdB = pair.apB.getOwner().getVertexId();
                if (vertexUsageCounts.containsKey(vIdB))
                {
                    vertexUsageCounts.put(vIdB, vertexUsageCounts.get(vIdB)+1);
                } else {
                    vertexUsageCounts.put(vIdB,1);
                }
            }
        }
        assertTrue(vertexUsageCounts.containsKey(fragF0.getVertexId()));
        // NB: the [1,2] counts double because both APs belong to fragF0
        assertEquals(4, vertexUsageCounts.get(fragF0.getVertexId()));
        assertTrue(vertexUsageCounts.containsKey(fragF1.getVertexId()));
        assertEquals(1, vertexUsageCounts.get(fragF1.getVertexId()));
        assertTrue(vertexUsageCounts.containsKey(fragF2.getVertexId()));
        assertEquals(2, vertexUsageCounts.get(fragF2.getVertexId()));
        assertTrue(vertexUsageCounts.containsKey(fragF3.getVertexId()));
        assertEquals(1, vertexUsageCounts.get(fragF3.getVertexId()));
        
        
        //
        // Case 10: aliphatic ring fusion sites
        //
//          
//               A   A   A   A                       25 
//                \ /     \ /                       /   \
//           (O)3--4       11-10    13==14(N) 18--19(O)  24
//             /    \     /    \    /    \    /    |     |
//            2      5---6      9--12    15--17    20   23
//             \    /     \    /     \  /      \  / \   /
//              1--0(S) (N)7--8       16       (N)21 22
//                        /  / \      / \      /     / \
//                       A  A   A     A  A    A     A   A
//                                                   A     A
//                                                   41    44    46-47
//      A   A   A   A                       25      / \   / \   /    \
//       \ /     \ /                       /   \   39-40-42-43-45    48  52
//  (O)3--4       11-10    13==14(N) 18--19(O) 24 /              \   /  / \
//    /    \     /    \    /    \    /    |     |/                49---50-51-53-54
//   2      5---6      9--12    15--17    20   23-26-27           A     A     |  |
//    \    /     \    /     \  /      \  / \   /   |  |                      56-55
//     1--0(S) (N)7--8       16       (N)21 22    29-28-30-31   35-36         A 
//               /  / \      / \      /     / \    A     |  |  /    \
//              A  A   A     A  A    A     A   A        33-32-34    37
//                                                       A      \  /
//                                                               38
//                                                               A      
//
        
        mol = parser.parseSmiles("S1CCOCC1C1NCC(CC1)C1C=NC(C1)C1CC2C(N1)CC(CC2)"
                + "(C1CC(C1)C1CC(C1)C1CCCC1)" // branch with two 4-member rings
                + "C1C(C1)C1C(C1)C1CCCC1C1C(C1)C1CCC1"); // branch with 3-member rings
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 4, apcA);
        replaceHatomWithAP(frag, 4, apcA);
        replaceHatomWithAP(frag, 7, apcA);
        replaceHatomWithAP(frag, 8, apcA);
        replaceHatomWithAP(frag, 8, apcA);
        replaceHatomWithAP(frag, 11, apcA);
        replaceHatomWithAP(frag, 11, apcA);
        replaceHatomWithAP(frag, 16, apcA);
        replaceHatomWithAP(frag, 16, apcA);
        replaceHatomWithAP(frag, 21, apcA);
        replaceHatomWithAP(frag, 22, apcA);
        replaceHatomWithAP(frag, 22, apcA);
        replaceHatomWithAP(frag, 29, apcA);
        replaceHatomWithAP(frag, 33, apcA);
        replaceHatomWithAP(frag, 38, apcA);
        replaceHatomWithAP(frag, 41, apcA);
        replaceHatomWithAP(frag, 44, apcA);
        replaceHatomWithAP(frag, 49, apcA);
        replaceHatomWithAP(frag, 50, apcA);
        replaceHatomWithAP(frag, 56, apcA);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
       
        assertEquals(27, combinations.size());
        apUsageCounts = new int[20];
        countTypes = new HashMap<String,Integer>();
        for (List<RelatedAPPair> comb : combinations)
        {
            for (RelatedAPPair pair : comb)
            {
                apUsageCounts[pair.apA.getIndexInOwner()] = 
                        apUsageCounts[pair.apA.getIndexInOwner()] + 1;
                apUsageCounts[pair.apB.getIndexInOwner()] = 
                        apUsageCounts[pair.apB.getIndexInOwner()] + 1;
                if (countTypes.containsKey(pair.propID))
                    countTypes.put(pair.propID, countTypes.get(pair.propID)+1);
                else 
                    countTypes.put(pair.propID, 1);
            }
        }
        
        assertEquals(3, apUsageCounts[0]); // AP on atm 4
        assertEquals(3, apUsageCounts[1]); // AP on atm 4
        assertEquals(6, apUsageCounts[2]); // AP on atm 7
        assertEquals(3, apUsageCounts[3]); // AP on atm 8
        assertEquals(3, apUsageCounts[4]); // AP on atm 8
        assertEquals(3, apUsageCounts[5]); // AP on atm 11
        assertEquals(3, apUsageCounts[6]); // AP on atm 11
        assertEquals(3, apUsageCounts[7]); // AP on atm 16
        assertEquals(3, apUsageCounts[8]); // AP on atm 16
        assertEquals(4, apUsageCounts[9]); // AP on atm 21
        assertEquals(3, apUsageCounts[10]); // AP on atm 22
        assertEquals(3, apUsageCounts[11]); // AP on atm 22
        assertEquals(3, apUsageCounts[12]); // AP on atm 29
        assertEquals(2, apUsageCounts[13]); // AP on atm 33
        assertEquals(1, apUsageCounts[14]); // AP on atm 38
        assertEquals(3, apUsageCounts[15]); // AP on atm 41
        assertEquals(2, apUsageCounts[16]); // AP on atm 44
        assertEquals(1, apUsageCounts[17]); // AP on atm 49 [49,50] is not a match because it is not -@
        assertEquals(1, apUsageCounts[18]); // AP on atm 50
        assertEquals(1, apUsageCounts[19]); // AP on atm 56
        assertEquals(2, countTypes.get("aliph2atm")); //WARNING: hard code type name!
        assertEquals(4, countTypes.get("aliph3atm")); //WARNING: hard code type name!
        assertEquals(6, countTypes.get("aliph4atm_6+6")); //WARNING: hard code type name!
        assertEquals(4, countTypes.get("aliph4atm_6+5")); //WARNING: hard code type name!
        assertEquals(2, countTypes.get("aliph4atm_6+4")); //WARNING: hard code type name!
        assertEquals(2, countTypes.get("aliph4atm_6+3")); //WARNING: hard code type name!
        assertEquals(2, countTypes.get("aliph4atm_5+5")); //WARNING: hard code type name!
        assertEquals(1, countTypes.get("aliph4atm_5+4")); //WARNING: hard code type name!
        assertEquals(1, countTypes.get("aliph4atm_5+3")); //WARNING: hard code type name!
        assertEquals(1, countTypes.get("aliph4atm_4+4")); //WARNING: hard code type name!
        assertEquals(1, countTypes.get("aliph4atm_4+3")); //WARNING: hard code type name!
        assertEquals(1, countTypes.get("aliph4atm_3+3")); //WARNING: hard code type name!
        assertFalse(countTypes.containsKey("2el2atm")); //WARNING: hard code type name!
        assertFalse(countTypes.containsKey("3el3atm_6+5")); //WARNING: hard code type name!
        assertFalse(countTypes.containsKey("4el4atm_6+6")); //WARNING: hard code type name!
        assertFalse(countTypes.containsKey("4el4atm_6+5")); //WARNING: hard code type name!
        assertFalse(countTypes.containsKey("4el4atm_5+5")); //WARNING: hard code type name! 
 
        
        //
        // Case 11: avoid combinatorial explosion
        // We trigger combinatorial explosion by enabling symmetry in a system 
        // with many symmetric APs.
        //
        mol = parser.parseSmiles("C1CCCCCCCCC1");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 1, apcA);
        replaceHatomWithAP(frag, 2, apcA);
        replaceHatomWithAP(frag, 3, apcA);
        replaceHatomWithAP(frag, 4, apcA);
        replaceHatomWithAP(frag, 5, apcA);
        replaceHatomWithAP(frag, 6, apcA);
        replaceHatomWithAP(frag, 7, apcA);
        replaceHatomWithAP(frag, 8, apcA);
        replaceHatomWithAP(frag, 9, apcA);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 1, apcA);
        replaceHatomWithAP(frag, 2, apcA);
        replaceHatomWithAP(frag, 3, apcA);
        replaceHatomWithAP(frag, 4, apcA);
        replaceHatomWithAP(frag, 5, apcA);
        replaceHatomWithAP(frag, 6, apcA);
        replaceHatomWithAP(frag, 7, apcA);
        replaceHatomWithAP(frag, 8, apcA);
        replaceHatomWithAP(frag, 9, apcA);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, true, logger, rng);
        
        // NB: given by the hard-coded limit to the number of combinations
        assertEquals(136, combinations.size());
        // NB: given by the hard-coded limit to the max number of ring 
        // fusions on a single vertex.
        assertEquals(6, combinations.get(0).size());
        
        
        //
        // Case 12: detect 5el sites
        //     
        //       
        //    15--v16
        //    |    |
        //    14   11
        //      \ /  \
        //       10   12
        //       |    |
        //   0   9   13
        //  / \ / \ /
        // 5   1   8
        // |   |   |
        // 4   2   7
        //  \ / \ /
        //   3   6
        //
        //
        //                        0       5      9      13
        mol = parser.parseSmiles("c1c2c(ccc1)ccc3c2c(c1cc3)cNc1");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 3, apcA);
        replaceHatomWithAP(frag, 6, apcA);
        replaceHatomWithAP(frag, 13, apcA);
        replaceHatomWithAP(frag, 14, apcA);
        replaceHatomWithAP(frag, 16, apcA);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(2, combinations.size());
        apUsageCounts = new int[6];
        sizesCount = new int[3];
        countTypes = new HashMap<String,Integer>();
        for (List<RelatedAPPair> comb : combinations)
        {
            sizesCount[comb.size()] = sizesCount[comb.size()] +1;
            for (RelatedAPPair pair : comb)
            {
                apUsageCounts[pair.apA.getIndexInOwner()] = 
                        apUsageCounts[pair.apA.getIndexInOwner()] + 1;
                apUsageCounts[pair.apB.getIndexInOwner()] = 
                        apUsageCounts[pair.apB.getIndexInOwner()] + 1;
                if (countTypes.containsKey(pair.propID))
                    countTypes.put(pair.propID, countTypes.get(pair.propID)+1);
                else 
                    countTypes.put(pair.propID, 1);
            }
        }
        assertEquals(1, apUsageCounts[0]); // AP on atm 1
        assertEquals(1, apUsageCounts[1]); // AP on atm 3
        assertEquals(1, apUsageCounts[2]); // AP on atm 6
        assertEquals(0, apUsageCounts[3]); // AP on atm 13
        assertEquals(1, apUsageCounts[4]); // AP on atm 14
        assertEquals(0, apUsageCounts[5]); // AP on atm 16
        assertEquals(0, sizesCount[0]);
        assertEquals(2, sizesCount[1]);
        assertEquals(0, sizesCount[2]);
        assertEquals(1, countTypes.get("3el3atm_6+6")); //WARNING: hard code type name!
        assertEquals(1, countTypes.get("5el5atm_6+6+6")); //WARNING: hard code type name!
        
 
        //
        // Case 13: ignore constrained 5el sites
        //
        //      15
        //     /  \
        //    14   16
        //    |    |
        //    13   11
        //   A  \ /  \
        //       10   12
        //   A   |    /
        //   0   9   /
        //  / \ / \ /
        // 5   1   8
        // |   |   |
        // 4   2   7
        //  \ / \ /
        //   3   6
        //
        //                        0       5      9     12
        mol = parser.parseSmiles("c1c2c(ccc1)ccc3c2c(c1N3)cccc1");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 3, apcA);
        replaceHatomWithAP(frag, 6, apcA);
        replaceHatomWithAP(frag, 12, apcA);
        replaceHatomWithAP(frag, 13, apcA);
        replaceHatomWithAP(frag, 15, apcA);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(1, combinations.size());
        assertEquals(1, combinations.get(0).size());
        //WARNING: hard code type name!
        assertEquals("3el3atm_6+6", combinations.get(0).get(0).propID); 
        
        
        //
        // Case 12: detect 5el sites
        //     
        //           A
        //    13---14
        //    |    |
        //    12   10
        //   A  \ /  \
        //       11  9 
        //   A   |   | 
        //   0   6   8 A
        //  / \ / \ /
        // 5   1   7
        // |   |   
        // 4   2   
        //  \ /  
        //   3   
        //
        //
        //                        0      5           
        mol = parser.parseSmiles("c1c(cccc1)c1cccc2c1cNc2");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 8, apcA);
        replaceHatomWithAP(frag, 12, apcA);
        replaceHatomWithAP(frag, 14, apcA);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(1, combinations.size());
        assertEquals(1, combinations.get(0).size());
        //WARNING: hard code type name!
        assertEquals("5el5atm_6-6*", combinations.get(0).get(0).propID); 
 
        
        //
        // Case 13: detect 5el sites
        //     
        //       
        //    13---12
        //    |    |
        //    14   11
        //   A  \ /  
        //       10   
        //   A   |    
        //   0   9   
        //  / \ / \ A
        // 5   1   8
        // |   |   |
        // 4   2   7
        //  \ / \ /
        //   3   6
        //
        //
        //                        0       5     9      
        mol = parser.parseSmiles("c1c2c(ccc1)cccc2c1cNcc1");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 8, apcA);
        replaceHatomWithAP(frag, 11, apcA);
        frag.setVertexId(321);
        graph = new DGraph();
        graph.addVertex(frag);
        
        //Just in case you need to look at the mol/fragment/graph
        //DenoptimIO.writeSDFFile("/tmp/mol.sdf", mol);
        //DenoptimIO.writeVertexToSDF("/tmp/frag.sdf", frag);
        //DenoptimIO.writeGraphToSDF(new File("/tmp/graph.sdf"), graph, true,  true,  logger, rng);
        
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        assertEquals(2, combinations.size());
        boolean found4el = false;
        boolean found5el = false;
        for (List<RelatedAPPair> comb : combinations)
        {
            assertEquals(1, combinations.get(0).size());
            RelatedAPPair pair = comb.get(0);
            if ("4el4atm_6+5".equals(pair.propID))
                found4el = true;
            if ("5el5atm_66-*".equals(pair.propID))
                found5el = true;
        }
        assertTrue(found4el);
        assertTrue(found5el);
    }
    
//------------------------------------------------------------------------------
    
    @Test
    public void testFusionSiteDetection_ImposeSymmetry() throws Exception
    {
        APClass apcSymImposed = APClass.make("apcA:1");
        APClass apcFree = APClass.make("apcB:1");
        APClass apcFusedBridge = APClass.make("apcFusedBridge:0");
        APClass hyd = APClass.make("hyd:1");
        
        // Utilities
        Logger logger = Logger.getLogger("DummyLogger");
        Randomizer rng = new Randomizer();
        
        // Make a fragment space that saturates all valences
        HashMap<APClass,APClass> capMap = new HashMap<APClass,APClass>();
        capMap.put(apcSymImposed, hyd);
        capMap.put(apcFree, hyd);
        
        ArrayList<Vertex> cappingGroups = new ArrayList<Vertex>();
        Fragment capH = new Fragment();
        capH.addAtom(new Atom("H", new Point3d()));
        capH.addAP(0, new Point3d(1.0, 0, 0), hyd);
        cappingGroups.add(capH);
        
        // Allows some ring closures via APClass compatibility
        HashMap<APClass,ArrayList<APClass>> rcCMap = 
                new HashMap<APClass,ArrayList<APClass>>();
        rcCMap.put(apcSymImposed, new ArrayList<APClass>(Arrays.asList(apcFusedBridge)));
        // NB: apcNotFusable is intentionally not added to RC-CPMap!
        
        FragmentSpaceParameters fsp = new FragmentSpaceParameters();
        FragmentSpace fragSpace = new FragmentSpace(fsp,
                new ArrayList<Vertex>(), //no scaffolds
                new ArrayList<Vertex>(), //no fragments
                cappingGroups, //H as capping
                new HashMap<APClass,ArrayList<APClass>>(), 
                capMap, new HashSet<APClass>(), 
                rcCMap);
        fragSpace.setAPclassBasedApproach(true);
        
        /*
        HashMap<APClass, Double> symmetryConstraints = 
                new HashMap<APClass, Double>();
        symmetryConstraints.put(apcSymImposed, 1.0);
        fragSpace.setSymmConstraints(symmetryConstraints);
        */
        
        RingClosureParameters rcParams = new RingClosureParameters();
        
        SmilesParser parser = new SmilesParser(builder);
        IAtomContainer mol = parser.parseSmiles("c1ccccc1");
        MoleculeUtils.explicitHydrogens(mol);
        StructureDiagramGenerator sdg = new StructureDiagramGenerator();
        sdg.generateCoordinates(mol);
        Fragment frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcSymImposed);
        replaceHatomWithAP(frag, 1, apcSymImposed);
        replaceHatomWithAP(frag, 2, apcFree);
        replaceHatomWithAP(frag, 3, apcSymImposed);
        replaceHatomWithAP(frag, 4, apcSymImposed);
        replaceHatomWithAP(frag, 5, apcFree);
        DGraph graph = new DGraph();
        graph.addVertex(frag);
 
        List<List<RelatedAPPair>> combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        // 0:1 and 3:4 taken independently
        assertEquals(2, combinations.size());
        
        // Now apply symmetry constraint and do it again
 
        HashMap<APClass, Double> symmetryConstraints = 
                new HashMap<APClass, Double>();
        symmetryConstraints.put(apcSymImposed, 1.0);
        fragSpace.setSymmConstraints(symmetryConstraints);
 
        combinations = EAUtils.searchRingFusionSites(
                graph, fragSpace, rcParams, false, logger, rng);
        
        // 0:1 and 3:4 are part of the same combination of rings
        assertEquals(1, combinations.size());
        assertEquals(2, combinations.get(0).size());
    }
 
//------------------------------------------------------------------------------
 
    public static void replaceHatomWithAP(Fragment frag, int srcId, APClass apc)
    {
        boolean done = false;
        for (IAtom atm : frag.getConnectedAtomsList(frag.getAtom(srcId)))
        {
            if ("H".equals(MoleculeUtils.getSymbolOrLabel(atm)))
            {
                frag.addAP(srcId, MoleculeUtils.getPoint3d(atm), apc);
                frag.removeAtom(atm);
                done = true;
                break;
            }
        }
        if (!done)
            throw new IllegalStateException("No H found that could be changed "
                    + "into an AP.");
    }
    
//------------------------------------------------------------------------------
 
    @Test
    public void testGetUsableAromaticBridges() throws Exception
    {   
        ArrayList<Vertex> libFrags = new ArrayList<Vertex>();
 
        APClass apcA = APClass.make("apcA:1");
        APClass APC2EL = APClass.make("2el:0");
        APClass APC4EL = APClass.make("4el:0");
        
        Fragment bridge4elA = new Fragment(4);
        IAtom a4elA_0 = new Atom("C", new Point3d());
        IAtom a4elA_1 = new Atom("C", new Point3d());
        IAtom a4elA_2 = new Atom("C", new Point3d());
        IAtom a4elA_3 = new Atom("C", new Point3d());
        bridge4elA.addAtom(a4elA_0);
        bridge4elA.addAtom(a4elA_1);
        bridge4elA.addAtom(a4elA_2);
        bridge4elA.addAtom(a4elA_3);
        bridge4elA.addBond(new Bond(a4elA_0, a4elA_1, IBond.Order.DOUBLE));
        bridge4elA.addBond(new Bond(a4elA_1, a4elA_2, IBond.Order.SINGLE));
        bridge4elA.addBond(new Bond(a4elA_2, a4elA_3, IBond.Order.DOUBLE));
        bridge4elA.addAP(0, new Point3d(), APC4EL);
        bridge4elA.addAP(3, new Point3d(), APC4EL);
        bridge4elA.addAP(0, new Point3d(), apcA);
        bridge4elA.addAP(1, new Point3d(), apcA);
        bridge4elA.addAP(2, new Point3d(), apcA);
        bridge4elA.addAP(3, new Point3d(), apcA);
        libFrags.add(bridge4elA);
        
        Fragment bridge4elB = new Fragment(5);
        IAtom a4elB_0 = new Atom("Si", new Point3d());
        IAtom a4elB_1 = new Atom("Si", new Point3d());
        IAtom a4elB_2 = new Atom("Si", new Point3d());
        IAtom a4elB_3 = new Atom("Si", new Point3d());
        bridge4elB.addAtom(a4elB_0);
        bridge4elB.addAtom(a4elB_1);
        bridge4elB.addAtom(a4elB_2);
        bridge4elB.addAtom(a4elB_3);
        bridge4elB.addBond(new Bond(a4elB_0, a4elB_1, IBond.Order.DOUBLE));
        bridge4elB.addBond(new Bond(a4elB_1, a4elB_2, IBond.Order.SINGLE));
        bridge4elB.addBond(new Bond(a4elB_2, a4elB_3, IBond.Order.DOUBLE));
        bridge4elB.addAP(0, new Point3d(), APC4EL);
        bridge4elB.addAP(3, new Point3d(), APC4EL);
        libFrags.add(bridge4elB);
        
        Fragment bridge2elA = new Fragment(6);
        IAtom a2elA_0 = new Atom("O", new Point3d());
        bridge2elA.addAtom(a2elA_0);
        bridge2elA.addAP(0, new Point3d(), APC2EL);
        bridge2elA.addAP(0, new Point3d(), APC2EL);
        libFrags.add(bridge2elA);
        
        Fragment bridge2elB = new Fragment(7);
        IAtom a2elB_0 = new Atom("C", new Point3d());
        IAtom a2elB_1 = new Atom("C", new Point3d());
        bridge2elB.addAtom(a2elB_0);
        bridge2elB.addAtom(a2elB_1);
        bridge2elB.addBond(new Bond(a2elB_0, a2elB_1, IBond.Order.DOUBLE));
        bridge2elB.addAP(0, new Point3d(), APC2EL);
        bridge2elB.addAP(1, new Point3d(), APC2EL);
        bridge2elB.addAP(0, new Point3d(), apcA);
        bridge2elB.addAP(1, new Point3d(), apcA);
        libFrags.add(bridge2elB);
        
        // Only to trigger class-based approach
        HashMap<APClass,ArrayList<APClass>> cpMap = 
                new HashMap<APClass,ArrayList<APClass>>();
        cpMap.put(apcA, new ArrayList<APClass>());
        
        FragmentSpaceParameters fsp = new FragmentSpaceParameters();
        FragmentSpace fs = new FragmentSpace(fsp,
                new ArrayList<Vertex>(),
                libFrags,
                new ArrayList<Vertex>(), 
                cpMap, 
                new HashMap<APClass,APClass>(), 
                new HashSet<APClass>(),
                new HashMap<APClass,ArrayList<APClass>>()); 
        
        // Wrong size is enough to find no match
        List<Vertex> lst = EAUtils.getUsableAromaticBridges("4el", new int[]{5},
                fs);
        assertEquals(0, lst.size());
        
        // Wrong number of electrons is enough to find no match
        lst = EAUtils.getUsableAromaticBridges("19el", new int[]{4}, fs);
        assertEquals(0, lst.size());
        
        // both #el and size need to be good
        lst = EAUtils.getUsableAromaticBridges("4el", new int[]{4}, fs);
        assertEquals(2, lst.size());
        
        lst = EAUtils.getUsableAromaticBridges("2el", new int[]{1}, fs);
        assertEquals(1, lst.size());
 
        lst = EAUtils.getUsableAromaticBridges("2el", new int[]{2}, fs);
        assertEquals(1, lst.size());
    }
    
//------------------------------------------------------------------------------
 
    @Test
    public void testGetUsableAliphaticBridges() throws Exception
    {   
        ArrayList<Vertex> libFrags = new ArrayList<Vertex>();
 
        APClass apcA = APClass.make("A:1");
        APClass apcB = APClass.make("B:0");
        APClass apcC = APClass.make("C:2");
        APClass apcD = APClass.make("D:2");
        
        SmilesParser parser = new SmilesParser(builder);
        StructureDiagramGenerator sdg = new StructureDiagramGenerator();
        
        IAtomContainer mol = parser.parseSmiles("CC");
        MoleculeUtils.explicitHydrogens(mol);
        sdg.generateCoordinates(mol);
        Fragment frag = new Fragment(mol, BBType.FRAGMENT);
        replaceHatomWithAP(frag, 0, apcA);
        replaceHatomWithAP(frag, 0, apcB);
        replaceHatomWithAP(frag, 1, apcA);
        replaceHatomWithAP(frag, 1, apcD);
        frag.setBuildingBlockId(0);
        libFrags.add(frag);
        
        IAtomContainer mol1 = parser.parseSmiles("CCC");
        MoleculeUtils.explicitHydrogens(mol1);
        sdg.generateCoordinates(mol1);
        Fragment frag1 = new Fragment(mol1, BBType.FRAGMENT);
        replaceHatomWithAP(frag1, 0, apcA);
        replaceHatomWithAP(frag1, 2, apcA);
        frag1.setBuildingBlockId(1);
        libFrags.add(frag1);
        
        IAtomContainer mol2 = parser.parseSmiles("CCCC");
        MoleculeUtils.explicitHydrogens(mol2);
        sdg.generateCoordinates(mol2);
        Fragment frag2 = new Fragment(mol2, BBType.FRAGMENT);
        replaceHatomWithAP(frag2, 0, apcA);
        replaceHatomWithAP(frag2, 3, apcA);
        frag2.setBuildingBlockId(2);
        libFrags.add(frag2);
 
        IAtomContainer mol3 = parser.parseSmiles("CCCCC");
        MoleculeUtils.explicitHydrogens(mol3);
        sdg.generateCoordinates(mol3);
        Fragment frag3 = new Fragment(mol3, BBType.FRAGMENT);
        replaceHatomWithAP(frag3, 0, apcA);
        replaceHatomWithAP(frag3, 1, apcA);
        replaceHatomWithAP(frag3, 4, apcA);
        frag3.setBuildingBlockId(3);
        libFrags.add(frag3);
        
        // Only to trigger class-based approach
        HashMap<APClass,ArrayList<APClass>> cpMap = 
                new HashMap<APClass,ArrayList<APClass>>();
        cpMap.put(apcB, new ArrayList<APClass>(Arrays.asList(apcA)));
        cpMap.put(apcC, new ArrayList<APClass>(Arrays.asList(apcD)));
        
        FragmentSpaceParameters fsp = new FragmentSpaceParameters();
        FragmentSpace fs = new FragmentSpace(fsp,
                new ArrayList<Vertex>(),
                libFrags,
                new ArrayList<Vertex>(), 
                cpMap, 
                new HashMap<APClass,APClass>(), 
                new HashSet<APClass>(),
                new HashMap<APClass,ArrayList<APClass>>()); 
        
        // Same class on both ends
        List<Vertex> lst = EAUtils.getUsableAliphaticBridges(apcB, apcB, 
                new int[]{2}, fs);
        assertEquals(4, lst.size());
        
        // Multiple lengths
        lst = EAUtils.getUsableAliphaticBridges(apcB, apcB, new int[]{2,4}, fs);
        assertEquals(8, lst.size());
        
        // APClass compatibility
        lst = EAUtils.getUsableAliphaticBridges(apcB, apcC, new int[]{2,4}, fs);
        assertEquals(1, lst.size());
    }
    
//------------------------------------------------------------------------------
    
}