public Molecula CalculateGraph()
{
var list = new List <Edge>();
foreach (AtomView atom1 in atoms)
{
foreach (AtomView atom2 in atoms)
{
if (atom1.NodeNumber != atom2.NodeNumber)
{
list.Add(new Edge(atom1, atom2, null));
}
}
}
var graph = Graph2D.fromEdges(list);
var bestMolecule = molecules.FindLast((molecule) => molecule.graph.nodes.IsSubsetListOf(graph.nodes, (node) => node.NodeCode));
if (bestMolecule == null)
{
return(null);
}
var subgraph = Graph2D.mapToSubgraph(bestMolecule.graph, graph);
return(new Molecula(subgraph, bestMolecule.info));
}
public static Graph2D mapToSubgraph(Graph2D thisGraph, Graph2D otherGraph)
{
int j = 0;
var thisGraphNodes = thisGraph.nodes.OrderBy((node) => node.NodeCode).ToList();
var otherNodes = otherGraph.nodes.OrderBy((node) => node.NodeCode);
var nodesMapping = new Dictionary <int, Node>();
foreach (Node otherNode in otherNodes)
{
if (j >= thisGraphNodes.Count)
{
break;
}
if (thisGraphNodes[j].NodeCode == otherNode.NodeCode)
{
nodesMapping[thisGraphNodes[j].NodeNumber] = otherNode;
j++;
}
}
var edgesMapping = new List <Edge>();
foreach (Edge thisEdge in thisGraph.edges)
{
var first = nodesMapping[thisEdge.first.NodeNumber];
var second = nodesMapping[thisEdge.second.NodeNumber];
edgesMapping.Add(new Edge(first, second, thisEdge.payload));
}
return(Graph2D.fromEdges(edgesMapping));
}
public static Molecula MapToGraph2D(this MoleculaScriptableObject molecula)
{
var edges = molecula.edges.Select((edge) => new Edge(edge.first, edge.second, edge.payload)).ToList();
var graph = Graph2D.fromEdges(edges);
return(new Molecula(graph, molecula.info));
}
