Commit f9f0158d authored by Jason Louis Calalang's avatar Jason Louis Calalang Committed by Hyun Soo Kim
Browse files

Fixed editing the incoming molecule

parent 71865f2d

src/edu/bu/ec504/project/Atom.java

+3 −0
Original line number Diff line number Diff line
@@ -11,6 +11,7 @@ public class Atom implements Serializable { 
        degree = 0;

        connected = new HashMap<>();

        elementType = elem;

        marked = false;

    }

    public void addEdge(Atom i) {

        degree++;
@@ -27,6 +28,8 @@ public class Atom implements Serializable { 
    public int elementType;

    public int degree;

    public Map<String,ElemOrderPair> connected;

    public boolean marked;





    class ElemOrderPair {

        public int eType;

src/edu/bu/ec504/project/Main.java

+7 −3
Original line number Diff line number Diff line
@@ -15,15 +15,19 @@ public class Main { 
            if (files != null) {

                for (File file : files) {

                    if (file.isFile()) {

                        for(int oo = 0;oo <1000;oo++)

                            moleculeArrayList.add(new Molecule(file.getPath()));

                    }

                }

            }

        }

        Molecule tester = new Molecule(filename);

        if(moleculeArrayList.get(0).areMoleculesEqual(tester) == null) {

        for(Molecule f: moleculeArrayList) {

            Molecule testing = new Molecule(filename);

            if (moleculeArrayList.get(0).areMoleculesEqual(testing) == null) {

                System.out.println("err");

            }

        }

    }



}

src/edu/bu/ec504/project/Molecule.java

+10 −6
Original line number Diff line number Diff line
@@ -87,35 +87,39 @@ public class Molecule implements Serializable { 
            return null; // Number of edges is different, molecules are not equal

        }



        // Clean the atom list of any marked atoms

        for(Atom cleanAtom : otherMolecule.atomArrayList)

            cleanAtom.marked = false;

        // Compare the atom lists

        //TODO: Clone atomArrayList (so that when marking degrees as invalid, it does not make permanent change to input molecule)

        for(Atom dbAtom : this.atomArrayList) {

            boolean atomFound = false;

            for (Atom newAtom : otherMolecule.atomArrayList) {

                if (newAtom.degree == dbAtom.degree && newAtom.elementType == dbAtom.elementType) { //Check if degrees and elements are the same

                if (!newAtom.marked &&  newAtom.degree == dbAtom.degree && newAtom.elementType == dbAtom.elementType) { //Check if degrees and elements are the same

                    boolean sameConnected = true;

                    // Compare connected of each atom

                    //for each connected atom in dbAtom

                    //TODO: Clone connected (so that when comparing with other 'newAtom' this is not already invalid)

                    boolean [] edgeMarked = new boolean[newAtom.connected.size()];

                    for (Atom.ElemOrderPair dbValues : dbAtom.connected.values()) {

                        boolean matchingEdgeIsFound = false;

                        int marker = 0;

                        //for each connected element in  input

                        for (Atom.ElemOrderPair newAtomValues : newAtom.connected.values()) {

                            //if its a match

                            if (dbValues.eType == newAtomValues.eType && dbValues.bondOrder == newAtomValues.bondOrder) {

                            if (!edgeMarked[marker] && dbValues.eType == newAtomValues.eType && dbValues.bondOrder == newAtomValues.bondOrder) {

                                //mark the newAtom edge as already found

                                newAtomValues.eType = -1;

                                edgeMarked[marker]=true;

                                matchingEdgeIsFound = true;

                                //go to next connected atom in dbAtom (break)

                                break;

                            }

                            marker++;

                        }

                        if (!matchingEdgeIsFound)

                            sameConnected = false;

                    }

                    if (sameConnected) {

                        atomFound = true;

                        newAtom.degree = -1;

                        newAtom.marked = true;

                        break;

                    }

                    //if connected isnt the same