/// <summary>
/// Reconstructs the mass tags and clusters joining tabled data.
/// </summary>
/// <param name="clusters"></param>
/// <param name="matches"></param>
/// <param name="database"></param>
/// <returns></returns>
public static Tuple <List <UMCClusterLightMatched>, List <MassTagToCluster> > MapMassTagsToClusters(
this List <UMCClusterLight> clusters,
List <ClusterToMassTagMap> matches,
MassTagDatabase database)
{
var matchedClusters = new List <UMCClusterLightMatched>();
var matchedTags = new List <MassTagToCluster>();
// Maps a cluster ID to a cluster that was matched (or not in which case it will have zero matches).
var clusterMap = new Dictionary <int, UMCClusterLightMatched>();
// Maps the mass tags to clusters, the second dictionary is for the conformations.
var massTagMap =
new Dictionary <int, Dictionary <int, MassTagToCluster> >();
// Index the clusters.
foreach (var cluster in clusters)
{
if (!clusterMap.ContainsKey(cluster.Id))
{
var matchedCluster = new UMCClusterLightMatched();
matchedCluster.Cluster = cluster;
clusterMap.Add(cluster.Id, matchedCluster);
}
}
if (database != null)
{
// Index the mass tags.
foreach (var tag in database.MassTags)
{
if (!massTagMap.ContainsKey(tag.Id))
{
massTagMap.Add(tag.Id, new Dictionary <int, MassTagToCluster>());
}
if (!massTagMap[tag.Id].ContainsKey(tag.ConformationId))
{
var matchedTag = new MassTagToCluster();
matchedTag.MassTag = tag;
massTagMap[tag.Id].Add(tag.ConformationId, matchedTag);
}
}
// Keeps track of all the proteins that we have mapped so far.
var proteinList = new Dictionary <int, ProteinToMassTags>();
// Link up the protein data
foreach (var massTagId in massTagMap.Keys)
{
foreach (var conformationID in massTagMap[massTagId].Keys)
{
var clusterTag = massTagMap[massTagId][conformationID];
// Here we make sure we link up the protein data too
if (database.Proteins.ContainsKey(massTagId))
{
// Get a list of the proteins this tag mapped to.
var proteins = database.Proteins[massTagId];
// Then for each protein, wrap it with a proteintomasstag map, then
// mapping the tag to the protein
// and mapping the protein to the tags.
foreach (var p in proteins)
{
if (!proteinList.ContainsKey(p.ProteinId))
{
var tempProtein = new ProteinToMassTags();
tempProtein.Protein = p;
proteinList.Add(p.ProteinId, tempProtein);
}
var protein = proteinList[p.ProteinId];
// Double link the data so we can go back and forth
protein.MassTags.Add(clusterTag);
clusterTag.MatchingProteins.Add(protein);
}
}
}
}
}
// Index and align matches
foreach (var match in matches)
{
// Find the cluster map
if (clusterMap.ContainsKey(match.ClusterId))
{
var cluster = clusterMap[match.ClusterId];
cluster.ClusterMatches.Add(match);
MassTagToCluster tag = null;
if (massTagMap.ContainsKey(match.MassTagId))
{
tag = massTagMap[match.MassTagId][match.ConformerId];
tag.Matches.Add(cluster);
match.MassTag = tag;
}
}
}
foreach (var clusterId in clusterMap.Keys)
{
matchedClusters.Add(clusterMap[clusterId]);
}
foreach (var tagId in massTagMap.Keys)
{
foreach (var conformerId in massTagMap[tagId].Keys)
{
matchedTags.Add(massTagMap[tagId][conformerId]);
}
}
var tuple =
new Tuple <List <UMCClusterLightMatched>, List <MassTagToCluster> >(matchedClusters, matchedTags);
return(tuple);
}
private void m_dataGrid_SelectionChanged(object sender, SelectionChangedEventArgs e)
{
SelectedProtein = m_dataGrid.SelectedItem as ProteinToMassTags;
}
