Edge.java

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/*
 *   DENOPTIM
 *   Copyright (C) 2019 Vishwesh Venkatraman <vishwesh.venkatraman@ntnu.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.graph;
 
import java.lang.reflect.Type;
 
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IBond.Order;
 
import com.google.gson.JsonElement;
import com.google.gson.JsonObject;
import com.google.gson.JsonSerializationContext;
import com.google.gson.JsonSerializer;
 
import denoptim.utils.GeneralUtils;
 
public class Edge
{
    private AttachmentPoint srcAP;
 
    private AttachmentPoint trgAP;
 
    private BondType bondType = BondType.UNDEFINED;
 
 
//------------------------------------------------------------------------------
    
    public Edge(AttachmentPoint srcAP,
                          AttachmentPoint trgAP, BondType bondType) {
        this.srcAP = srcAP;
        this.trgAP = trgAP;
        this.bondType = bondType;
        this.srcAP.setUser(this);
        this.trgAP.setUser(this);
    }
      
//------------------------------------------------------------------------------
      
    public Edge(AttachmentPoint srcAP,
                          AttachmentPoint trgAP) {
        this(srcAP, trgAP, BondType.UNDEFINED);
    }
     
//------------------------------------------------------------------------------
 
    public AttachmentPoint getSrcAP()
    {
        return srcAP;
    }
    
//------------------------------------------------------------------------------
 
    public AttachmentPoint getSrcAPThroughout()
    {
        return srcAP.getEmbeddedAP();
    }
    
//------------------------------------------------------------------------------
 
    public AttachmentPoint getTrgAPThroughout()
    {
        return trgAP.getEmbeddedAP();
    }
    
//------------------------------------------------------------------------------
 
    public AttachmentPoint getTrgAP()
    {
        return trgAP;
    }
    
//------------------------------------------------------------------------------
 
    public long getSrcVertex()
    {
        return srcAP.getOwner().getVertexId();
    }
    
//------------------------------------------------------------------------------
 
//TODO. this returns an Index not the ID
    public int getSrcAPID()
    {
        return srcAP.getOwner().getIndexOfAP(srcAP);
    }
    
//------------------------------------------------------------------------------
 
//TODO. this returns an Index not the ID
    public int getTrgAPID()
    {
        return trgAP.getOwner().getIndexOfAP(trgAP);
    }        
 
//------------------------------------------------------------------------------
 
    public long getTrgVertex()
    {
        return trgAP.getOwner().getVertexId();
    }
 
//------------------------------------------------------------------------------
    
    public APClass getSrcAPClass()
    {
        return srcAP.getAPClass();
    }
    
//------------------------------------------------------------------------------
    
    public APClass getTrgAPClass()
    {
        return trgAP.getAPClass();
    }
 
//------------------------------------------------------------------------------
 
    public BondType getBondType()
    {
        return bondType;
    }
    
//------------------------------------------------------------------------------
    
    public boolean sameAs(Edge other, StringBuilder reason)
    {
        if (!this.getSrcAP().sameAs(other.getSrcAP(), reason))
        {
            reason.append("Different source AP.");
            return false;
        }
        if (!this.getTrgAP().sameAs(other.getTrgAP(), reason))
        {
            reason.append("Different target AP.");
            return false;
        }
        if (this.getBondType() != (other.getBondType()))
        {
            reason.append("Different bond type ("+this.getBondType()+":"
                    +other.getBondType()+");");
            return false;
        }
        return true;
    }
    
//------------------------------------------------------------------------------
    
    public int compareAsUndirected(Edge other)
    {
        Vertex tvA = srcAP.getOwner();
        Vertex tvB = trgAP.getOwner();
        Vertex ovA = other.srcAP.getOwner();
        Vertex ovB = other.trgAP.getOwner();
        
        String invariantTA = tvA.getBuildingBlockType().toOldInt() +
                GeneralUtils.getPaddedString(6,tvA.getBuildingBlockId()) +
                GeneralUtils.getPaddedString(4,srcAP.getIndexInOwner());
        
        String invariantTB = tvB.getBuildingBlockType().toOldInt() +
                GeneralUtils.getPaddedString(6,tvB.getBuildingBlockId()) +
                GeneralUtils.getPaddedString(4,trgAP.getIndexInOwner());
        
        String invariantOA = ovA.getBuildingBlockType().toOldInt() +
                GeneralUtils.getPaddedString(6,ovA.getBuildingBlockId()) +
                GeneralUtils.getPaddedString(4,other.srcAP.getIndexInOwner());
        
        String invariantOB = ovB.getBuildingBlockType().toOldInt() +
                GeneralUtils.getPaddedString(6,ovB.getBuildingBlockId()) +
                GeneralUtils.getPaddedString(4,other.trgAP.getIndexInOwner());
                
        String invariantThis = invariantTA + invariantTB;
        if (invariantTA.compareTo(invariantTB) > 0)
            invariantThis = invariantTB + invariantTA;
        
        String invariantOther = invariantOA + invariantOB;
        if (invariantOA.compareTo(invariantOB) > 0)
            invariantOther = invariantOB + invariantOA;
        
        int resultIgnoringBondType = invariantThis.compareTo(invariantOther);
        
        if (resultIgnoringBondType == 0)
        {
            return this.getBondType().compareTo(other.getBondType());
        } else {
            return resultIgnoringBondType;
        }
    }
 
//------------------------------------------------------------------------------
 
    @Override
    public String toString()
    {
        Vertex srcVertex = srcAP.getOwner();
        int srcAPID = this.getSrcAPID();
        Vertex trgVertex = trgAP.getOwner();
        int trgAPID = this.getTrgAPID();
        
        StringBuilder sb = new StringBuilder(64);
        sb.append(srcVertex.getVertexId()).append("_")
                .append(srcAPID).append("_").
                append(trgVertex.getVertexId()).append("_")
                .append(trgAPID).append("_").
                append(bondType.toString());
        if (srcAP.getAPClass()!=null && trgAP.getAPClass()!=null)
        {
            sb.append("_").append(srcAP.getAPClass()).append("_").append(
                    trgAP.getAPClass());
        }
        
        return sb.toString();
    }
 
//------------------------------------------------------------------------------
 
    public void flipEdge() {
        AttachmentPoint newTrgAP = getSrcAP();
        srcAP = getTrgAP();
        trgAP = newTrgAP;
    }
 
//------------------------------------------------------------------------------
 
    public enum BondType {
 
        NONE, UNDEFINED, ANY, SINGLE, DOUBLE, TRIPLE, QUADRUPLE;
 
        private int valenceUsed = 0;
 
        private IBond.Order bo = null;
 
        static {
            ANY.bo = IBond.Order.SINGLE;
            SINGLE.bo = IBond.Order.SINGLE;
            DOUBLE.bo = IBond.Order.DOUBLE;
            TRIPLE.bo = IBond.Order.TRIPLE;
            QUADRUPLE.bo = IBond.Order.QUADRUPLE;
 
            SINGLE.valenceUsed = 1;
            DOUBLE.valenceUsed = 2;
            TRIPLE.valenceUsed = 3;
            QUADRUPLE.valenceUsed = 4;
        }
 
        public boolean hasCDKAnalogue() {
            return (bo != null);
        }
 
        public Order getCDKOrder() {
            return bo;
        }
 
        public static BondType parseInt(int i)
        {
            switch (i)
            {
                case 0:
                    return NONE;
                case 1:
                    return SINGLE;
                case 2:
                    return DOUBLE;
                case 3:
                    return TRIPLE;
                case 4:
                    return QUADRUPLE;
                case 8:
                    return ANY;
                default:
                    return UNDEFINED;
            }
        }
 
        public static BondType parseStr(String string)
        {
            for (BondType bt : BondType.values())
            {
                if (bt.name().equals(string.trim().toUpperCase()))
                    return bt;
            }
            switch (string.trim())
            {
                case "1":
                    return SINGLE;
                case "2":
                    return DOUBLE;
                case "3":
                    return TRIPLE;
                case "4":
                    return QUADRUPLE;
                case "8":
                    return ANY;
                default:
                    return UNDEFINED;
            }
        }
 
        public int getValence()
        {
            return valenceUsed;
        }
    }
    
//------------------------------------------------------------------------------
 
    public static class DENOPTIMEdgeSerializer 
    implements JsonSerializer<Edge>
    {
        @Override
        public JsonElement serialize(Edge edge, Type typeOfSrc,
              JsonSerializationContext context)
        {
            JsonObject jsonObject = new JsonObject();
            jsonObject.addProperty("srcAPID", edge.getSrcAP().getID());
            jsonObject.addProperty("trgAPID", edge.getTrgAP().getID());
            jsonObject.add("bondType", context.serialize(edge.getBondType()));
            return jsonObject;
        }
    }
 
//------------------------------------------------------------------------------
 
}