public ClusterStat(ClusterOutput output, string winName)
{
this.output = output;
this.alignFile = output.alignFile;// output[0].loadableProfile;
InitializeComponent();
Settings set = new Settings();
set.Load();
if (set.mode == INPUTMODE.RNA)
{
distanceControl1.HideAtoms = true;
}
dataGridView2.Columns[1].ValueType = typeof(Double);
this.Text = winName;
if (output == null)
{
return;
}
if (output != null && output.hNode != null)
{
button2.Visible = true;
}
else
{
button3.Enabled = true;
if (output.clusters != null)
{
selected = output.clusters;
}
else
if (output.juryLike != null)
{
selected = new List <List <string> >();
List <string> n = new List <string>();
foreach (var item in output.juryLike)
{
n.Add(item.Key);
}
selected.Add(n);
}
}
string fileName = output.dirName + ".pdb";
if (File.Exists(fileName))
{
textBox1.Text = fileName;
}
if (Directory.Exists(output.dirName))
{
dirName = output.dirName;
textBox2.Text = dirName;
}
fileName = output.dirName + Path.DirectorySeparatorChar + Path.GetFileName(output.dirName);
if (File.Exists(fileName))
{
textBox3.Text = fileName;
}
}
private void dataGridView1_CellClick(object sender, DataGridViewCellEventArgs e)
{
if (e.ColumnIndex == 3 && e.RowIndex >= 0)
{
string str = dataGridView1.Rows[e.RowIndex].Cells[0].Value.ToString();
ClusterOutput output = dicOuput[str];
if (output.hNode != null)
{
visHierar select = new visHierar(output.hNode, "Select clusters", output.measure, null);
select.ShowCloseButton();
DialogResult res = select.ShowDialog();
if (res == DialogResult.OK)
{
((List <List <string> >)(dataGridView1.Rows[e.RowIndex].Cells[5].Value)).Clear();
foreach (var item in select.listNodes)
{
((List <List <string> >)(dataGridView1.Rows[e.RowIndex].Cells[5].Value)).Add(item.Key.setStruct);
}
dataGridView1.Rows[e.RowIndex].Cells[3].Value = select.listNodes.Count;
dataGridView1.Rows[e.RowIndex].Cells[4].ReadOnly = false;
}
}
}
if (e.ColumnIndex == 4 && e.RowIndex >= 0)
{
if (!dataGridView1.Rows[e.RowIndex].Cells[4].ReadOnly || !dataGridView1.Columns["Column5"].Visible)
{
dataGridView1.Rows[e.RowIndex].Cells[4].Value = !(bool)dataGridView1.Rows[e.RowIndex].Cells[4].Value;
}
}
}
private void toolStripButton1_Click(object sender, EventArgs e)
{
ClusterOutput output = new ClusterOutput();
output.hNode = drawH.hnode;
ClusterVis wrCluster = new ClusterVis(output);
saveFileDialog1.DefaultExt = "png";
saveFileDialog1.Filter = "Png files|*.png";
DialogResult res = saveFileDialog1.ShowDialog();
if (res == DialogResult.OK && saveFileDialog1.FileName.Length > 0)
{
Resolution resForm = new Resolution(buffer.Width, buffer.Height, Color.Black);
res = resForm.ShowDialog();
if (res == DialogResult.OK)
{
Bitmap bmp = new Bitmap(resForm.WidthR, resForm.HeightR);
Graphics g = Graphics.FromImage(bmp);
g.Clear(Color.White);
drawH.PrepareGraphNodes(bmp);
drawH.DrawOnBuffer(bmp, resForm.ShowLegend, resForm.LineThickness, resForm.LinesColor);
SavePicture(saveFileDialog1.FileName, bmp);
drawH.PrepareGraphNodes(buffer);
}
// this.SavePicture(saveFileDialog1.FileName);
}
}
public ListVisual(ClusterOutput output, string item, Dictionary <string, string> labels)
{
InitializeComponent();
this.output = output;
this.clusters = output.clusters;
for (int i = 1; i <= clusters.Count; i++)
{
if (clusters[i - 1].Count > 1)
{
listBox1.Items.Add(String.Format("{0,12} {1,7} {2,8}", "Cluster_" + i, clusters[i - 1].Count, output.clusterConsisten[i - 1].ToString("0.00")));
}
else
{
listBox1.Items.Add(String.Format("{0,12} {1,7} ", "Cluster_" + i, clusters[i - 1].Count));
}
}
this.Text = item;
this.labels = labels;
richTextBox1.SelectAll();
if (listBox1.Items.Count > 0)
{
listBox1.SelectedIndex = 0;
}
//richTextBox1.SelectionColor = Color.Black;
}
private void saveToolStripMenuItem1_Click(object sender, EventArgs e)
{
DialogResult res;
// saveFileDialog1 = new OpenFileDialog();
saveFileDialog1.InitialDirectory = Path.GetDirectoryName(Assembly.GetExecutingAssembly().Location) + Path.DirectorySeparatorChar + "results";
saveFileDialog1.FileName = "result_" + (string)dataGridView1.Rows[dataGridView1.SelectedRows[0].Index].Cells[0].Value + ".out";
res = saveFileDialog1.ShowDialog();
if (res == DialogResult.OK)
{
ClusterOutput sel = GetSelectedOutput();
if (sel != null)
{
if (sel.hNode != null)
{
// MessageBox.Show("For hierarchical clustering only 10 top clusters are saved");
}
sel.SaveTxt(saveFileDialog1.FileName);
}
else
{
MessageBox.Show("Something went wrong. Cannot save results!");
}
}
}
public static List<string> GetVisOptions(ClusterOutput output)
{
if (output.hNode != null)
return hNodeOptions;
if (output.clusters != null)
return clusterOptions;
return null;
}
public static List <string> GetVisOptions(ClusterOutput output)
{
if (output.hNode != null)
{
return(hNodeOptions);
}
if (output.clusters != null)
{
return(clusterOptions);
}
return(null);
}
public visHierar(ClusterOutput outp, string name, string measureName, Dictionary <string, string> labels)
{
InitializeComponent();
root = outp.hNode;
profilesColorMap = outp.profilesColor;
buffer = new Bitmap(pictureBox1.Width, pictureBox1.Height);
drawH = new DrawHierarchical(root, measureName, labels, buffer, true);
drawH.horizontalView = true;
winName = name;
this.Text = name;
vecColor = labels;
InitVisHier();
}
public ClusterOutput Run3DJury()
{
ClusterOutput output = new ClusterOutput();
List<KeyValuePair<string, double>> li = new List<KeyValuePair<string, double>>();
long[] distTab = new long[dMeasure.structNames.Count];
progressRead = 1;
dMeasure.CalcDistMatrix(new List <string>(dMeasure.structNames.Keys));
maxV = dMeasure.structNames.Count + 1 ;
for(int i=0;i<dMeasure.structNames.Count;i++)
{
long sum=0;
for(int j=0;j<dMeasure.structNames.Count;j++)
{
sum += dMeasure.GetDistance(i, j);
}
distTab[i] = sum;
currentV++;
}
KeyValuePair<string, double> v;
List<string> structKeys = new List<string>(dMeasure.structNames.Keys);
for(int m=0;m<structKeys.Count;m++)
{
v = new KeyValuePair<string, double>(structKeys[m], (double)(distTab[m] / (100.0 * dMeasure.structNames.Count)));
li.Add(v);
}
if (dMeasure.order == false)
{
li.Sort((firstPair, nextPair) =>
{
return nextPair.Value.CompareTo(firstPair.Value);
});
}
else
li.Sort((firstPair, nextPair) =>
{
return firstPair.Value.CompareTo(nextPair.Value);
});
output.juryLike=li;
currentV = maxV;
return output;
}
public ClusterStat(ClusterOutput output,string winName)
{
this.output = output;
this.alignFile = output.alignFile;// output[0].loadableProfile;
InitializeComponent();
Settings set = new Settings();
set.Load();
if (set.mode == INPUTMODE.RNA)
distanceControl1.HideAtoms = true;
dataGridView2.Columns[1].ValueType=typeof(Double);
this.Text = winName;
if (output == null)
return;
if (output!=null && output.hNode != null)
button2.Visible = true;
else
{
button3.Enabled = true;
if(output.clusters!=null)
selected = output.clusters;
else
if (output.juryLike != null)
{
selected = new List<List<string>>();
List<string> n = new List<string>();
foreach (var item in output.juryLike)
n.Add(item.Key);
selected.Add(n);
}
}
string fileName = output.dirName + ".pdb";
if (File.Exists(fileName))
textBox1.Text = fileName;
if (Directory.Exists(output.dirName))
{
dirName = output.dirName;
textBox2.Text = dirName;
}
fileName=output.dirName+Path.DirectorySeparatorChar+Path.GetFileName(output.dirName);
if (File.Exists(fileName))
textBox3.Text = fileName;
}
public ClusterClassification(ClusterOutput clOut)
{
InitializeComponent();
this.clOut = clOut;
if (clOut.hNode != null)
{
button2.Visible = true;
button3.Enabled = false;
}
else
if (clOut.clusters != null)
selected = clOut.clusters;
else
{
MessageBox.Show("This tool is not design for this type of clustering!");
this.Close();
}
}
public ClusterClassification(ClusterOutput clOut)
{
InitializeComponent();
this.clOut = clOut;
if (clOut.hNode != null)
{
button2.Visible = true;
button3.Enabled = false;
}
else
if (clOut.clusters != null)
{
selected = clOut.clusters;
}
else
{
MessageBox.Show("This tool is not design for this type of clustering!");
this.Close();
}
}
public ClusterOutput HierarchicalKMeans()
{
HClusterNode node;
maxDist = 0;
currentV = 0;
List<string> availStruct = new List<string>(dMeasure.structNames.Keys);
hmaxV =availStruct.Count;
node=MakeNodes(availStruct,0);
hcurrentV = hmaxV;
node.levelDist = maxDist;
node.realDist = dMeasure.GetRealValue(maxDist);
AddDistance(node);
ClusterOutput outClust = new ClusterOutput();
outClust.hNode = node;
clusterName = "H-Kmeans";
return outClust;
}
private void toolStripButton3_Click(object sender, EventArgs e)
{
ClusterOutput output = new ClusterOutput();
output.hNode = hnode;
ClusterVis wrCluster = new ClusterVis(output);
DialogResult res = saveFileDialog1.ShowDialog();
if (res == DialogResult.OK && saveFileDialog1.FileName.Length > 0)
{
Resolution resForm = new Resolution(buffer.Width, buffer.Height, Color.Black);
res = resForm.ShowDialog();
if (res == DialogResult.OK)
{
Bitmap bmp = new Bitmap(resForm.WidthR, resForm.HeightR);
DrawOnBuffer(bmp, false);
//DrawOnBuffer(bmp, resForm.ShowLegend, resForm.LineThickness, resForm.LinesColor);
SavePicture(saveFileDialog1.FileName, bmp);
//PrepareGraphNodes(buffer);
}
//this.SavePicture(saveFileDialog1.FileName, buffer);
}
}
public ClusterFileVis(ClusterOutput output):base(output)
{
}
public void ColorAndLabels(string fileName)
{
vecColor = ClusterOutput.ReadLabelsFile(fileName);
SetColors();
}
public ClusterVis(ClusterOutput output)
{
this.output = output;
}
public ClusterOutput RunHashCluster(List<string> structNames)
{
ClusterOutput outC;
ClusterOutput finalOut = new ClusterOutput();
List<string> sData = new List<string>(structNames);
finalOut.clusters = new List<List<string>>();
// MakeBackgroundCluster();
//outC = AutomaticCluster(structNames, false);
outC = Cluster(sData);
return outC;
}
private void button2_Click(object sender, EventArgs e)
{
string[] aux;
if (checkBox1.Checked)
{
if (jury1DSetup1.profileName == null || jury1DSetup1.profileName.Length == 0)
{
MessageBox.Show("Profile name for 1djury must be specified!");
this.DialogResult = DialogResult.None;
return;
}
jury1D jury = new jury1D();
jury.PrepareJury(structures, "", jury1DSetup1.profileName);
List <string> prep = new List <string>();
foreach (var item in structures)
{
aux = item.Split(Path.DirectorySeparatorChar);
prep.Add(aux[aux.Length - 1]);
}
ClusterOutput oc = jury.JuryOptWeights(prep);
for (int i = 0; i < selectBest1.bestNumber; i++)
{
bestJuryStructures.Add(oc.juryLike[i].Key);
}
}
this.DialogResult = DialogResult.OK;
if (selectBest1.getFileName != null && File.Exists(selectBest1.getFileName))
{
DistanceMeasures measure = selectBest1.measure;
structures.Add(selectBest1.getFileName);
DistanceMeasure dist = null;
switch (measure)
{
case DistanceMeasures.HAMMING:
dist = new JuryDistance(structures, "", false, selectBest1.hammingProfile);
break;
case DistanceMeasures.MAXSUB:
dist = new MaxSub(structures, "", false);
break;
case DistanceMeasures.RMSD:
dist = new Rmsd(structures, "", false, selectBest1.CAtoms);
break;
}
List <KeyValuePair <string, int> > distList = new List <KeyValuePair <string, int> >();
aux = selectBest1.getFileName.Split(Path.DirectorySeparatorChar);
dist.InitMeasure();
string native = aux[aux.Length - 1];
foreach (var item in structures)
{
aux = item.Split(Path.DirectorySeparatorChar);
int val = dist.GetDistance(native, aux[aux.Length - 1]);
distList.Add(new KeyValuePair <string, int>(aux[aux.Length - 1], val));
}
distList.Sort((firstPair, nextPair) =>
{
return(firstPair.Value.CompareTo(nextPair.Value));
});
for (int i = 0; i < selectBest1.bestNumber; i++)
{
bestStructures.Add(distList[i].Key);
}
}
}
public void SClusters(string item, string measureName, string option)
{
Dictionary <string, string> dic = ClusterOutput.ReadLabelsFile(output.GetLabelFile());
if (output.clusters != null)
{
switch (option)
{
case "Order Visual":
if (active == null || !(active is VisOrder))
{
VisOrder visOrder;
visOrder = new VisOrder(output.clusters, item, null);
visOrder.closeForm = Closing;
active = visOrder;
visOrder.Show();
}
return;
case "Text List":
default:
if (active == null || !(active is ListVisual))
{
ListVisual visBaker;
visBaker = new ListVisual(output.clusters, item, dic);
visBaker.closeForm = Closing;
active = visBaker;
visBaker.Show();
}
return;
}
}
if (output.hNode != null)
{
// win = new visHierar(output.hNode,item,measureName);
if (option == null)
{
return;
}
switch (option)
{
case "Dendrogram":
default:
if (active == null || !(active is visHierar))
{
visHierar winH;
winH = new visHierar(output.hNode, item, measureName, dic);
winH.closeForm = Closing;
active = winH;
winH.Show();
}
return;
case "Sunburst chart":
if (active == null || !(active is VisHierarCircle))
{
VisHierarCircle winC;
winC = new VisHierarCircle(output.hNode, item, measureName);
winC.closeForm = Closing;
active = winC;
winC.Show();
}
return;
}
}
if (output.juryLike != null || output.hNNRes != null)
{
if (active == null || !(active is FormText))
{
FormText showRes;
if (output.juryLike != null)
{
showRes = new FormText(output.juryLike, item);
}
else
{
showRes = new FormText(output.hNNRes, item);
}
showRes.closeForm = Closing;
active = showRes;
showRes.Show();
}
return;
}
if (output.nodes != null)
{
HeatMap heatRes = new HeatMap(output.nodes[1], output.nodes[0], null, output.measure, output.name);
active = heatRes;
heatRes.Show();
}
}
private StatClust Calc(ClusterOutput outp, bool flag)
{
List <string> five = new List <string>();
List <string> listFiles = new List <string>();
//if (outp == null || outp.clusters == null)
// return null;
if (outp == null || outp.dirName == null)
{
return(null);
}
string [] aux = outp.dirName.Split(Path.DirectorySeparatorChar);
string native = aux[aux.Length - 1] + ".pdb";
string dirM = "";
for (int i = 0; i < aux.Length - 1; i++)
{
dirM += aux[i] + Path.DirectorySeparatorChar;
}
native = dirM + native;
if (!File.Exists(native))
{
return(null);
}
five.Add(native);
jury1D jury;
if (outp.clusters != null)
{
outp.clusters.Sort((a, b) => b.Count.CompareTo(a.Count));
int end = outp.clusters.Count;
if (outp.clusters.Count > 5)
{
end = 5;
}
for (int i = 0; i < end; i++)
{
listFiles.Clear();
foreach (var item in outp.clusters[i])
{
listFiles.Add(outp.dirName + Path.DirectorySeparatorChar + item);
}
//
//
//Sift sift = new Sift(listFiles);
//ClusterOutput oo = sift.Shape();
if (flag)
{
DistanceMeasure distRmsd = new Rmsd(listFiles, "", false, uQlustCore.PDB.PDBMODE.ONLY_CA);
distRmsd.InitMeasure();
string strName = distRmsd.GetReferenceStructure(outp.clusters[i]);
five.Add(outp.dirName + Path.DirectorySeparatorChar + strName);
}
else
{
jury = new jury1D();
//jury.PrepareJury(listFiles, "", "Z:\\dcd\\SS3_SA9_jury_internal.profiles");
ClusterOutput oo = jury.JuryOptWeights(outp.clusters[i]);
if (oo == null)
{
continue;
}
five.Add(outp.dirName + Path.DirectorySeparatorChar + oo.juryLike[0].Key);
}
//five.Add(outp.dirName + Path.DirectorySeparatorChar + outp.clusters[i][0]);
}
}
if (outp.hNode != null)
{
int end;
List <List <string> > cli = outp.hNode.GetClusters(10);
cli.Sort((a, b) => b.Count.CompareTo(a.Count));
outp.clusters = new List <List <string> >();
end = cli.Count;
if (cli.Count > 5)
{
end = 5;
}
for (int i = 0; i < end; i++)
{
// listFiles.Clear();
//foreach (var item in cli[i])
//{
//listFiles.Add(
//}
listFiles.Clear();
foreach (var item in cli[i])
{
listFiles.Add(outp.dirName + Path.DirectorySeparatorChar + item);
}
jury = new jury1D();
jury.PrepareJury(listFiles, "", "C:\\data\\dcd\\SS8_SA3_jury_internal.profiles");
outp.clusters.Add(cli[0]); //jury
ClusterOutput oo = jury.JuryOptWeights(cli[i]);
if (oo == null)
{
continue;
}
five.Add(outp.dirName + Path.DirectorySeparatorChar + cli[i][0]);
//five.Add(outp.dirName + Path.DirectorySeparatorChar + strName);
}
}
if (outp.juryLike != null)
{
int end = outp.juryLike.Count;
if (outp.juryLike.Count > 5)
{
end = 5;
}
for (int i = 0; i < end; i++)
{
five.Add(outp.dirName + Path.DirectorySeparatorChar + outp.juryLike[i].Key);
}
}
// DistanceMeasure dist;
// dist = new Rmsd(five, "", false, PDB.PDBMODE.ONLY_CA);
// dist = new MaxSub(five, "", false);
Dictionary <string, double> cc = ReadScore(aux[aux.Length - 1]);
if (cc == null)
{
return(null);
}
StatClust stCLust = new StatClust();
string[] tt1 = native.Split(Path.DirectorySeparatorChar);
stCLust.native = tt1[tt1.Length - 1];
for (int i = 1; i < five.Count; i++)
{
string[] tt2 = five[i].Split(Path.DirectorySeparatorChar);
// double rmsd = dist.GetDistance(tt1[tt1.Length-1], tt2[tt2.Length-1]) /100.0;
double rmsd = 0;
if (cc.ContainsKey(tt2[tt2.Length - 1]))
{
rmsd = cc[tt2[tt2.Length - 1]];
}
if (rmsd > stCLust.rmsd)
{
if (outp.juryLike != null)
{
stCLust.size = outp.juryLike.Count;
}
else
{
stCLust.size = outp.clusters[i - 1].Count;
}
stCLust.rmsd = rmsd;
string[] dd = five[i].Split(Path.DirectorySeparatorChar);
stCLust.reference = dd[dd.Length - 1];
}
}
if (stCLust.rmsd < 1000)
{
avrSum += stCLust.rmsd;
avrCount++;
}
if (outp.hNode != null)
{
outp.clusters.Clear();
outp.clusters = null;
}
return(stCLust);
}
static void Main(string[] args)
{
bool errors = false;
bool times = false;
bool binary = false;
bool progress = false;
bool automaticProfiles = false;
string configFileName = "";
Options opt = new Options();
ClusterVis clusterOut = new ClusterVis();
try
{
InternalProfilesManager.InitProfiles();
}
catch (Exception ex)
{
Console.WriteLine("Some of the profiles are not available: ", ex.Message);
}
//Console.WriteLine(Path.GetDirectoryName(Assembly.GetExecutingAssembly().Location));
/*foreach(var item in InternalProfilesManager.internalList)
* {
* Console.WriteLine("profile=" + item);
* }*/
if (args.Length == 0)
{
Console.WriteLine("Following argument is required:");
Console.WriteLine("-f configuration_file");
Console.WriteLine("Following options may be specified");
Console.WriteLine("-e \n\t show all errors");
Console.WriteLine("-m \n\t set the input mode\n\tRNA or PROTEIN [default PROTEIN]");
Console.WriteLine("-n \n\t number of cores to be used");
Console.WriteLine("-t \n\tshow time information");
Console.WriteLine("-a \n\tgenerate automatic profiles (can be used only when aligned profile is set in configuration file)");
Console.WriteLine("-b \n\tSave results to binary file (readable by GUI version)");
Console.WriteLine("-p \n\tShow progres bar");
return;
}
Settings set = new Settings();
set.Load();
if (set.profilesDir == null || set.profilesDir.Length == 0)
{
set.profilesDir = "generatedProfiles";
// set.Save();
}
set.mode = INPUTMODE.PROTEIN;
for (int i = 0; i < args.Length; i++)
{
switch (args[i])
{
case "-f":
if (i + 1 >= args.Length)
{
Console.WriteLine("After -f option you have to provide configuration file");
return;
}
if (!File.Exists(args[i + 1]))
{
Console.WriteLine("File " + args[i + 1] + " does not exist");
return;
}
configFileName = args[i + 1];
i++;
break;
case "-b":
binary = true;
break;
case "-n":
if (args.Length > i)
{
int num;
try
{
num = Convert.ToInt32(args[++i]);
set.numberOfCores = num;
}
catch (Exception ex)
{
Console.WriteLine("Wrong definition of number of cores: " + ex.Message);
return;
}
}
else
{
Console.WriteLine("Number of cores has been not provided");
}
break;
case "-m":
if (args.Length > i)
{
set.Load();
i++;
if (args[i] == "PROTEIN")
{
set.mode = INPUTMODE.PROTEIN;
}
else
if (args[i] == "RNA")
{
set.mode = INPUTMODE.RNA;
}
else
if (args[i] == "USER")
{
set.mode = INPUTMODE.USER_DEFINED;
}
else
{
Console.WriteLine("Incorrect mode:" + args[i]);
return;
}
}
else
{
Console.WriteLine("No mode specified");
}
break;
case "-e":
errors = true;
break;
case "-t":
times = true;
break;
case "-a":
automaticProfiles = true;
break;
case "-p":
progress = true;
break;
default:
if (args[i].Contains("-"))
{
Console.WriteLine("Unknown option " + args[i]);
}
break;
}
}
set.Save();
if (configFileName.Length == 0)
{
Console.WriteLine("Configurarion file has been not provided!");
return;
}
string[] aux = null;
try
{
Console.WriteLine("Configuration file " + configFileName);
opt.ReadOptionFile(configFileName);
if (automaticProfiles)
{
opt.GenerateAutomaticProfiles(null);
}
aux = args[0].Split('.');
manager.opt = opt;
manager.message = ErrorMessage;
if (progress)
{
TimeIntervalTerminal.InitTimer(UpdateProgress);
TimeIntervalTerminal.Start();
}
manager.RunJob("");
manager.WaitAllNotFinished();
UpdateProgress(null, null);
if (progress)
{
TimeIntervalTerminal.Stop();
}
Console.Write("\r ");
}
catch (Exception ex)
{
Console.WriteLine("Exception : " + ex.Message);
}
if (manager.clOutput.Count > 0)
{
foreach (var item in manager.clOutput.Keys)
{
clusterOut.output = manager.clOutput[item];
string clustName = manager.clOutput[item].clusterType;
if (clustName.Contains(":"))
{
clustName = clustName.Replace(':', '-');
}
clusterOut.output.SaveTxt(clustName + "_" + opt.outputFile);
//clusterOut.SCluster(clustName+"_"+opt.outputFile);
if (binary)
{
string fileName = opt.outputFile + "_" + item + ".cres";
StreamWriter file = new StreamWriter(fileName);
file.Close();
ClusterOutput.Save(opt.outputFile + "_" + item + ".cres0", clusterOut.output);
}
}
}
if (times)
{
foreach (var item in manager.clOutput)
{
Console.WriteLine(item.Value.dirName + " " + item.Value.measure + " " + item.Value.time);
}
}
if (errors)
{
foreach (var item in ErrorBase.GetErrors())
{
Console.WriteLine(item);
}
}
Console.WriteLine();
}
public ClusterOutput Cluster(List<string> _structNames,bool dendrog=false)
{
structNames = new List<string>(_structNames.Count);
ClusterOutput output = new ClusterOutput();
PrepareClustering(_structNames);
currentV++;
//output = PrepareClustersJuryLike(dicC, structNames);
output.clusters = PrepareClusters(dicC, structNames);
currentV = maxV;
return output;
}
public ClusterOutput DendrogHashEntropy(Dictionary<string, List<int>> dic, List<string> structures)
{
int[] indexes = new int[columns.Length];
HClusterNode root = new HClusterNode();
Queue<KeyValuePair<HClusterNode, int>> queue = new Queue<KeyValuePair<HClusterNode, int>>();
for (int j = 0; j < indexes.Length; j++)
indexes[j] = j;
double[] entropy = CalcEntropy(columns);
Array.Sort(entropy, indexes);
Dictionary<string, string> dicStructKey = new Dictionary<string,string>();
foreach(var item in dic.Keys)
foreach(var str in dic[item])
dicStructKey.Add(structures[str],item);
root.setStruct = new List<string>(structures);
root.parent = null;
root.levelDist = indexes.Length;
root.realDist = root.levelDist;
queue.Enqueue(new KeyValuePair<HClusterNode,int>(root,1));
while(queue.Count!=0)
{
KeyValuePair<HClusterNode, int> aux = queue.Dequeue();
AddChildrens(aux.Key,dicStructKey,indexes,aux.Value);
if (aux.Value + 1 < indexes.Length)
{
if (aux.Key.joined != null)
{
foreach (var item in aux.Key.joined)
queue.Enqueue(new KeyValuePair<HClusterNode, int>(item, aux.Value + 1));
}
else
queue.Enqueue(new KeyValuePair<HClusterNode, int>(aux.Key, aux.Value + 1));
}
}
ClusterOutput cOut = new ClusterOutput();
cOut.hNode = root;
return cOut;
}
public ClusterGraphVis(ClusterOutput output, string name, Dictionary<string, ClusterOutput> lOut = null) : base(output) { this.lOut = lOut; this.Name = name; randomV = r.Next(); }
public ClusterGraphVis(ClusterOutput output, string name, Dictionary <string, ClusterOutput> lOut = null) : base(output)
{
this.lOut = lOut; this.Name = name; randomV = r.Next();
}
public ClusterOutput AutomaticCluster(List<string> _structNames,bool dendrog=false)
{
HashCInput remInput = input;
int remRelClusters=0;
int remPerData = 0;
ClusterOutput output = new ClusterOutput();
ClusterOutput[] backOutput = new ClusterOutput[10];
Dictionary<int, Dictionary<int, double>> res = new Dictionary<int, Dictionary<int, double>>();
double finalRes = Double.MinValue;
PrepareClustering(_structNames);
dicC = SelectColumnsByEntropy(dicC, dicC.Keys.Count - dicC.Keys.Count/5, 0.95);
List<string> keys =new List<string>(dicC.Keys);
Dictionary<string,string> backDic=new Dictionary<string,string>();
foreach (var item in _structNames)
allItems.Add(dirName + Path.DirectorySeparatorChar + item);
for (int i = 0; i < backOutput.Length; i++)
backOutput[i] = new ClusterOutput();
jury = new jury1D();
jury.PrepareJury(allItems, null, input.profileName);
Dictionary<string, List<int>> remDic = new Dictionary<string, List<int>>(dicC);
for(int i=2;i<10;i++)//relevant clusters
{
if (output.clusters != null)
{
output.clusters.Clear();
foreach(var item in backOutput)
item.clusters.Clear();
}
input.relClusters = i;
Dictionary<int, double> aux = new Dictionary<int, double>();
for (int j = 30; j < 90; j += 5) //percentage
{
dicC = remDic;
input.perData = j;
output.clusters = PrepareClusters(dicC, structNames);
double backDisp = 0;
List<double> backList = new List<double>();
foreach (var item in backOutput)
{
List<string> kk = new List<string>(remDic.Keys);
KeyValuePair<Dictionary<string, List<int>>, List<string>> backGround = default(KeyValuePair<Dictionary<string, List<int>>, List<string>>);
backGround = MakeBackgroundData(kk);
backDic.Clear();
foreach (var bitem in backGround.Key)
backDic.Add(backGround.Value[bitem.Value[0]], bitem.Key);
dicC = backGround.Key;
item.clusters = PrepareClusters(backGround.Key, backGround.Value);
backList.Add(Math.Log(CalcDisp(item.clusters, backDic)));
backDisp += backList[backList.Count-1];
}
backDisp /= backOutput.Length;
double disp = 0;
disp = Math.Log(CalcDisp(output.clusters, structToKey));
double sdk = 0;
foreach(var item in backList)
{
sdk += (item - backDisp) * (item - backDisp);
}
sdk = Math.Sqrt(1.0 / backList.Count * sdk)*Math.Sqrt(1.0/backList.Count+1);
double gap = backDisp - disp;
aux.Add(j, gap);
// aux.Add(j, CalculateDaviesBouldinIndex(output.clusters));
if (j>30 && aux[j-5]-aux[j]+sdk >= finalRes)
{
finalRes = aux[j - 5] - aux[j] + sdk;
remRelClusters = i;
remPerData = j-5;
//break;
}
}
res.Add(i, aux);
}
input.relClusters = remRelClusters;
input.perData = remPerData;
output.clusters = PrepareClusters(dicC, structNames);
input = remInput;
return output;
}
private void toolStripButton3_Click(object sender, EventArgs e)
{
ClusterOutput output = new ClusterOutput();
output.hNode = hnode;
ClusterVis wrCluster = new ClusterVis(output);
DialogResult res = saveFileDialog1.ShowDialog();
if (res == DialogResult.OK && saveFileDialog1.FileName.Length > 0)
this.SavePicture(saveFileDialog1.FileName,buffer);
}
/*private List<string> RefStructFind(int k, List<string> allStruct)
{
ClusterOutput clustOut;
List <string> refStruct=new List<string>();
Random rand=new Random();
int [][] refDist=new int[k][];
clustOut = jury.JuryOpt(allStruct);
int step = clustOut.juryLike.Count / k;
for(int i=0;i<k;i++)
//refStruct.Add(clustOut.juryLike[rand.Next(0,clustOut.juryLike.Count/4)].Key);
refStruct.Add(clustOut.juryLike[i].Key);
return refStruct;
int [] sum=new int[allStruct.Count];
for(int n=1;n<k;n++)
{
for(int i=0;i<sum.Length;i++)
sum[i]=0;
for(int i=0;i<refStruct.Count;i++)
{
refDist[i]=dMeasure.GetDistance(refStruct[i],allStruct);
for(int m=0;m<sum.Length;m++)
sum[m]+=refDist[i][m];
}
List <KeyValuePair<string,int>> li=new List<KeyValuePair<string, int>>();
KeyValuePair <string, int> v;
for(int m=0;m<sum.Length;m++)
{
v=new KeyValuePair<string, int>(allStruct[m],sum[m]);
li.Add(v);
}
li.Sort((firstPair,nextPair) =>
{
return nextPair.Value.CompareTo(firstPair.Value);
});
refStruct.Add(li[rand.Next(0,sum.Length/3)].Key);
}
return refStruct;
}*/
public ClusterOutput kMeansL(int k,int maxIter, List<string> allStruct)
{
ClusterOutput clustOut,remClust=new ClusterOutput();
float cost,remCost=100;
for (int r = 0; r < 1; r++)
{
clustOut = kMeansLevel(k, maxIter,allStruct);
cost = CalculateDaviesBouldinIndex(clustOut.clusters);
if (remCost > cost)
{
remCost = cost;
remClust = clustOut;
}
}
return remClust;
}
public void CalcStat()
{
List <string> fileNames = new List <string>();
List <string> refStructures = new List <string>();
DistanceMeasures measure = distanceControl1.distDef;
DistanceMeasure distTemp = null;
double distRes = 0;
maxV = selected.Count;
distList.Clear();
try
{
tableRes = new DataTable();
tableRes.Columns.Add("Cluster Size", typeof(int));
tableRes.Columns.Add("Reference structure", typeof(string));
tableRes.Columns.Add("Distance", typeof(double));
tableRes.Columns.Add("Hidden1", typeof(int));
tableRes.Columns.Add("Hidden2", typeof(string));
if (checkBoxSable.Checked)
{
tableRes.Columns.Add("Dist to Sable", typeof(double));
maxV *= 2;
}
if (checkBox1.Checked)
{
for (int i = 0; i < selected.Count; i++)
{
maxV += selected[i].Count;
}
}
fileNames.Add(textBox1.Text);
jury1D jury = new jury1D();
if (distanceControl1.reference)
{
jury.PrepareJury(dirName, alignFile, distanceControl1.referenceProfile);
}
refStructures.Clear();
selected.Sort(delegate(List <string> first, List <string> second)
{ return(first.Count.CompareTo(second.Count)); });
selected.Reverse();
// dataGridView1.Rows.Add(selected.Count);
for (int i = 0; i < selected.Count; i++)
{
string refD = selected[i][0];
ClusterOutput juryO = null;
if (distanceControl1.reference)
{
if (selected[i].Count > 5)
{
juryO = jury.JuryOptWeights(selected[i]);
if (juryO == null)
{
continue;
}
refD = juryO.juryLike[0].Key;
if (!fileNames.Contains(dirName + Path.DirectorySeparatorChar + juryO.juryLike[0].Key))
{
fileNames.Add(dirName + Path.DirectorySeparatorChar + juryO.juryLike[0].Key);
refStructures.Add(dirName + Path.DirectorySeparatorChar + refD);
}
}
else
if (!fileNames.Contains(dirName + Path.DirectorySeparatorChar + selected[i][0]))
{
fileNames.Add(dirName + Path.DirectorySeparatorChar + selected[i][0]);
refStructures.Add(dirName + Path.DirectorySeparatorChar + selected[i][0]);
}
}
else
{
dist = PrepareDistanceMeasure(selected[i], measure, dirName);
distTemp = dist;
refD = dist.GetReferenceStructure(selected[i]);
fileNames.Add(dirName + Path.DirectorySeparatorChar + refD);
refStructures.Add(dirName + Path.DirectorySeparatorChar + refD);
}
if (fileNames.Count == 2)
{
switch (measure)
{
case DistanceMeasures.HAMMING:
dist = new JuryDistance(fileNames, alignFile, false, distanceControl1.profileName);
break;
case DistanceMeasures.MAXSUB:
dist = new MaxSub(fileNames, null, false);
break;
case DistanceMeasures.RMSD:
dist = new Rmsd(fileNames, null, false, distanceControl1.CAtoms);
break;
}
dist.InitMeasure();
distRes = Convert.ToDouble(String.Format("{0:0.00}", dist.GetDistance(native, refD) / 100.0));
}
fileNames.RemoveAt(fileNames.Count - 1);
if (checkBoxSable.Checked && refStructures.Count > 0)
{
tableRes.Rows.Add(selected[i].Count, refD, distRes, i, dirName, 0.0);
}
else
{
tableRes.Rows.Add(selected[i].Count, refD, distRes, i, dirName);
}
currentV++;
}
if (checkBoxSable.Checked && refStructures.Count > 0)
{
Dictionary <string, double> res = null;// SableDist(refStructures);
for (int i = 0; i < refStructures.Count; i++)
{
if (res.ContainsKey(Path.GetFileName(refStructures[i])))
{
DataRow dr = tableDist.Rows[i];
dr[5] = Convert.ToDouble(String.Format("{0:0.00}", res[Path.GetFileName(refStructures[i])]));
}
}
}
if (checkBox1.Checked)
{
CalculateDistToAll();
}
}
catch (Exception ex)
{
exc = ex;
}
}
public ClusterOutput kMeansRun(int iterNum, List<string> allStruct, List<string> refStruct)
{
ClusterOutput clustOut;
int currentBest = allStruct.Count;
int bestCounter = 0 ;
bool end = false;
int index = 0, changeCounter=1000;
int[][] refDist = new int[refStruct.Count][];
List<List<string>> clusters = new List<List<string>>(refStruct.Count);
int[] status = new int[allStruct.Count];
Random rand = new Random();
if (refStruct == null || refStruct.Count<=1)
return null;
for (int j = 0; j < refStruct.Count; j++)
clusters.Add(new List<string>());
//refStruct = SimpleRefStruct(k, allStruct);
for (int i = 0; i < status.Length; i++)
status[i] = -1;
loopCounter = 0;
while (!end)
{
for (int i = 0; i < refStruct.Count; i++)
{
clusters[i].Add(refStruct[i]);
}
refDist = dMeasure.GetDistance(refStruct, allStruct);
//for(int i=0;i<refStruct.Count;i++)
// refDist[i]=dMeasure.GetDistance(refStruct[i],allStruct);
changeCounter = 0;
for (int i = 0; i < allStruct.Count; i++)
{
int min = refDist[0][i];
index = 0;
for (int j = 1; j < refStruct.Count; j++)
{
if (refDist[j][i] < min)
{
min = refDist[j][i];
index = j;
}
}
if (allStruct[i].Contains(clusters[index][0]))
continue;
clusters[index].Add(allStruct[i]);
if (status[i] != index)
{
status[i] = index;
changeCounter++;
}
}
if (currentBest <= changeCounter)
bestCounter++;
else
{
bestCounter = 0;
currentBest = changeCounter;
}
if (changeCounter <= allStruct.Count / 100 || loopCounter > iterNum || bestCounter>=5)
end = true;
else
{
loopCounter++;
for (int i = 0; i < refStruct.Count; i++)
{
if (clusters[i].Count > 0)
refStruct[i] = dMeasure.GetReferenceStructure(clusters[i]);
else
refStruct[i] = allStruct[rand.Next(0, allStruct.Count)];
clusters[i].Clear();
}
currentV++;
}
}
List<List<string>> finalClusters = new List<List<string>>();
for (int i = 0; i < clusters.Count; i++)
{
List<string> aux = new List<string>();
aux.Add(refStruct[i]);
foreach (var item in clusters[i])
if (item != refStruct[i])
aux.Add(item);
if(aux.Count>=1)
finalClusters.Add(aux);
}
clustOut = new ClusterOutput();
clustOut.clusters = finalClusters;
// clustOut.clusters = clusters;
currentV = maxV;
return clustOut;
}
public ClusterOutput HierarchicalClustering(List <string> structures)
{
List <List <HClusterNode> > level = new List <List <HClusterNode> >();
List <HClusterNode> levelNodes = new List <HClusterNode>();
List <HClusterNode> rowNodes = new List <HClusterNode>();
ClusterOutput outCl = new ClusterOutput();
int levelCount = 0;
bool end = false;
HClusterNode node;
if (structures.Count <= 1)
{
outCl.hNode = new HClusterNode();
outCl.hNode.setStruct = structures;
outCl.hNode.refStructure = structures[0];
outCl.hNode.levelDist = 0;
outCl.hNode.joined = null;
return(outCl);
}
dMeasure.CalcDistMatrix(structures);
for (int i = 0; i < structures.Count; i++)
{
node = new HClusterNode();
node.refStructure = structures[i];
node.joined = null;
node.setStruct.Add(structures[i]);
node.levelNum = levelCount;
node.levelDist = dMeasure.maxSimilarity;
node.realDist = dMeasure.GetRealValue(node.levelDist);
levelNodes.Add(node);
}
level.Add(levelNodes);
while (!end)
{
levelNodes = new List <HClusterNode>();
List <List <HClusterNode> > rowList = LevelMinimalDist(level[level.Count - 1]);
if (rowList.Count > 0)
{
foreach (var item in rowList)
{
node = new HClusterNode();
node.joined = item;
node.levelDist = min;
node.realDist = dMeasure.GetRealValue(min);
node.levelNum = level.Count;
for (int m = 0; m < item.Count; m++)
{
node.setStruct.AddRange(item[m].setStruct);
item[m].fNode = true;
}
//node.refStructure = dMeasure.GetReferenceStructure(node.setStruct);
List <string> refList = new List <string>();
foreach (var itemJoined in node.joined)
{
refList.Add(itemJoined.refStructure);
}
node.refStructure = null;
if (mustRefStructure != null)
{
foreach (var itemRef in refList)
{
if (itemRef == mustRefStructure)
{
node.refStructure = mustRefStructure;
}
}
}
if (node.refStructure == null)
{
node.refStructure = dMeasure.GetReferenceStructure(node.setStruct, refList);
}
levelNodes.Add(node);
}
}
if (levelNodes.Count > 0)
{
level.Add(levelNodes);
for (int i = 0; i < level[level.Count - 2].Count; i++)
{
if (!level[level.Count - 2][i].fNode)
{
level[level.Count - 1].Add(level[level.Count - 2][i]);
}
}
}
if (level[level.Count - 1].Count == 1)
{
end = true;
}
}
outCl.hNode = level[level.Count - 1][0];
outCl.hNode.levelNum = 0;
//At the end level num must be set properly
Queue <HClusterNode> qq = new Queue <HClusterNode>();
HClusterNode h;
for (int i = 0; i < level.Count; i++)
{
for (int j = 0; j < level[i].Count; j++)
{
level[i][j].fNode = true;
}
}
for (int i = 0; i < level.Count; i++)
{
for (int j = 0; j < level[i].Count; j++)
{
if (level[i][j].fNode)
{
level[i][j].levelDist = Math.Abs(level[i][j].levelDist - dMeasure.maxSimilarity);
level[i][j].realDist = dMeasure.GetRealValue(level[i][j].levelDist);
level[i][j].fNode = false;
}
}
}
qq.Enqueue(level[level.Count - 1][0]);
while (qq.Count != 0)
{
h = qq.Dequeue();
if (h.joined != null)
{
foreach (var item in h.joined)
{
item.levelNum = h.levelNum + 1;
qq.Enqueue(item);
}
}
}
outCl.hNode.dirName = dirName;
outCl.clusters = null;
outCl.juryLike = null;
return(outCl);
}
ClusterOutput Shape()
{
PrepareSift();
MakeHistogram();
FindMaxMin();
field.Sort((firstPair, nextPair) =>
{
return nextPair.Value.CompareTo(firstPair.Value);
});
ClusterOutput siftOut = new ClusterOutput();
siftOut.juryLike = field;
currentV = maxV;
return siftOut;
}
private void toolStripButton1_Click(object sender, EventArgs e)
{
ClusterOutput output = new ClusterOutput();
output.hNode = hnode;
ClusterVis wrCluster=new ClusterVis(output);
DialogResult res=saveFileDialog1.ShowDialog();
if (res == DialogResult.OK && saveFileDialog1.FileName.Length > 0)
{
Resolution resForm = new Resolution(buffer.Width, buffer.Height);
res=resForm.ShowDialog();
if (res == DialogResult.OK)
{
Bitmap bmp = new Bitmap(resForm.Width, resForm.Height);
PrepareGraphNodes(bmp);
DrawOnBuffer(bmp);
SavePicture(saveFileDialog1.FileName, bmp);
PrepareGraphNodes(buffer);
}
// this.SavePicture(saveFileDialog1.FileName);
}
}
ClusterOutput DivideSpace1DJury(List<string> list)
{
ClusterOutput outC,finalOut=new ClusterOutput();
outC=jury.JuryOptWeights(list);
double dev = CalcStandDev(outC);
List<string> clust1 = new List<string>();
List<string> clust2 = new List<string>();
dev += dev;
if (useKMeans)
{
clust1.Add(outC.juryLike[0].Key);
clust1.Add(outC.juryLike[outC.juryLike.Count - 1].Key);
kMeans km = new kMeans(dMeasure);
return km.kMeansRun(kMeansIter,list, clust1);
}
else
{
for (int i = 0; i < outC.juryLike.Count; i++)
if(i<outC.juryLike.Count / 2)
clust1.Add(outC.juryLike[i].Key);
else
clust2.Add(outC.juryLike[i].Key);
finalOut.clusters = new List<List<string>>();
finalOut.clusters.Add(clust1);
finalOut.clusters.Add(clust2);
}
return finalOut;
}
private void UpdateOutput(string name, string dirName, string alignFile, ClusterOutput output, string distStr, DateTime cpuPart1, DateTime cpuPart2, object obj)
{
output.clusterType = obj.ToString();
output.measure = distStr.ToString();
DateTime cc = DateTime.Now;
TimeSpan preprocess=new TimeSpan();
TimeSpan cluster=new TimeSpan();
if(cpuPart1!=null && cpuPart2!=null)
preprocess = cpuPart2.Subtract(cpuPart1);
if(cpuPart2!=null)
cluster = cc.Subtract(cpuPart2);
output.time = "Prep="+String.Format("{0:F2}", preprocess.TotalMinutes);
if(cpuPart2!=null)
output.time += " Clust=" + String.Format("{0:F2}", cluster.TotalMinutes);
output.name = name;
output.dirName = dirName;
output.alignFile = alignFile;
output.peekMemory = Process.GetCurrentProcess().PeakWorkingSet64;
Process.GetCurrentProcess().Refresh();
progressDic.Remove(name);
//Process.GetCurrentProcess().
clOutput.Add(output.name, output);
UpadateJobInfo(name, false,false);
}
private double CalcStandDev(ClusterOutput outC)
{
if (outC.juryLike != null)
{
double sum = 0,avr,dev=0;
for (int i = 0; i < outC.juryLike.Count; i++)
{
sum += outC.juryLike[i].Value;
}
avr = sum / outC.juryLike.Count;
for (int i = 0; i < outC.juryLike.Count; i++)
{
double aux = avr - outC.juryLike[i].Value;
dev += aux * aux;
}
dev /= outC.juryLike.Count;
return Math.Sqrt(dev);
}
return -1;
}
public ClusterOutput HierarchicalClustering(List <string> structures)
{
List<List<HClusterNode>> level =new List<List<HClusterNode>>();
List<HClusterNode> levelNodes=new List<HClusterNode>();
List<HClusterNode> rowNodes=new List<HClusterNode>();
ClusterOutput outCl = new ClusterOutput();
int levelCount = 0;
bool end=false;
HClusterNode node;
if (structures.Count <= 1)
{
outCl.hNode = new HClusterNode();
outCl.hNode.setStruct = structures;
outCl.hNode.refStructure = structures[0];
outCl.hNode.levelDist = 0;
outCl.hNode.joined = null;
return outCl;
}
dMeasure.CalcDistMatrix(structures);
for(int i=0;i<structures.Count;i++)
{
node=new HClusterNode();
node.refStructure=structures[i];
node.joined=null;
node.setStruct.Add(structures[i]);
node.levelNum = levelCount;
node.levelDist = dMeasure.maxSimilarity;
node.realDist = dMeasure.GetRealValue(node.levelDist);
levelNodes.Add(node);
}
level.Add(levelNodes);
while(!end)
{
levelNodes=new List<HClusterNode>();
List<List<HClusterNode>> rowList = LevelMinimalDist(level[level.Count - 1]);
if (rowList.Count > 0)
{
foreach (var item in rowList)
{
node=new HClusterNode();
node.joined=item;
node.levelDist = min;
node.realDist = dMeasure.GetRealValue(min);
node.levelNum = level.Count;
for(int m=0;m<item.Count;m++)
{
node.setStruct.AddRange(item[m].setStruct);
item[m].fNode = true;
}
//node.refStructure = dMeasure.GetReferenceStructure(node.setStruct);
List<string> refList = new List<string>();
foreach (var itemJoined in node.joined)
refList.Add(itemJoined.refStructure);
node.refStructure = null;
if (mustRefStructure != null)
foreach (var itemRef in refList)
if (itemRef == mustRefStructure)
node.refStructure = mustRefStructure;
if(node.refStructure==null)
node.refStructure = dMeasure.GetReferenceStructure(node.setStruct,refList);
levelNodes.Add(node);
}
}
if(levelNodes.Count>0)
{
level.Add(levelNodes);
for(int i=0;i<level[level.Count-2].Count;i++)
{
if(!level[level.Count-2][i].fNode)
level[level.Count-1].Add(level[level.Count-2][i]);
}
}
if(level[level.Count-1].Count==1)
end=true;
}
outCl.hNode = level[level.Count - 1][0];
outCl.hNode.levelNum = 0;
//At the end level num must be set properly
Queue<HClusterNode> qq = new Queue<HClusterNode>();
HClusterNode h;
for (int i = 0; i < level.Count; i++)
for (int j = 0; j < level[i].Count; j++)
level[i][j].fNode = true;
for (int i = 0; i < level.Count; i++)
for (int j = 0; j < level[i].Count; j++)
if (level[i][j].fNode)
{
level[i][j].levelDist = Math.Abs(level[i][j].levelDist - dMeasure.maxSimilarity);
level[i][j].realDist = dMeasure.GetRealValue(level[i][j].levelDist);
level[i][j].fNode = false;
}
qq.Enqueue(level[level.Count - 1][0]);
while (qq.Count != 0)
{
h = qq.Dequeue();
if (h.joined != null)
foreach (var item in h.joined)
{
item.levelNum = h.levelNum + 1;
qq.Enqueue(item);
}
}
outCl.hNode.dirName = dirName;
outCl.clusters = null;
outCl.juryLike = null;
return outCl;
}
public ClusterOutput Run(List<string> structs)
{
maxProgress=5;
currentProgress=0;
if (hConcensus)
{
maxProgress++;
consensus = new HammingConsensus(dMeasure.dirName, null, false, input.consensusProfile);
progressObject = consensus;
consensus.InitMeasure();
currentProgress += 1.0 / maxProgress;
}
jury = new jury1D();
progressObject = jury;
currentProgress += 1.0 / maxProgress;
progressObject = null;
jury.PrepareJury(dMeasure.dirName, dMeasure.alignFile, input.jury1DProfileFast);
currentProgress += 1.0 / maxProgress;
ClusterOutput clOut = new ClusterOutput();
root.setStruct = structs;
// if(hConcensus)
// consensus.ToConsensusStates(structs);
FastCluster(root);
maxV = initNodesNum;
while (st.Count>0 && (leaves.Count+st.Count)<initNodesNum)
{
st.Sort(
delegate(HClusterNode p1, HClusterNode p2)
{
return p2.setStruct.Count.CompareTo(p1.setStruct.Count);
}
);
HClusterNode node = st[0];
st.RemoveAt(0);
FastCluster(node);
currentV += leaves.Count + st.Count;
}
currentV = maxV;
currentProgress+=1.0/maxProgress;
while (st.Count > 0)
{
HClusterNode node = st[0];
st.RemoveAt(0);
leaves.Add(node);
}
MakeDendrogs(linkage);
currentProgress+=1.0/maxProgress;
PrepareList();
root = ConnectDendrogs(linkage);
root.levelDist = root.SearchMaxDist();
root.realDist = dMeasure.GetRealValue(root.levelDist);
//CheckRefDistances();
//dendrogList = RearangeDendrogram(root);
//root = ConnectDendrogs();
clOut.hNode = root;
currentProgress+=1.0/maxProgress;
return clOut;
}
private StatClust Calc(ClusterOutput outp,bool flag)
{
List <string> five=new List<string>();
List<string> listFiles = new List<string>();
//if (outp == null || outp.clusters == null)
// return null;
if(outp==null || outp.dirName==null)
return null;
string []aux=outp.dirName.Split(Path.DirectorySeparatorChar);
string native=aux[aux.Length-1]+".pdb";
string dirM = "";
for (int i = 0; i < aux.Length - 1; i++)
dirM += aux[i] + Path.DirectorySeparatorChar;
native = dirM + native;
if(!File.Exists(native))
return null;
five.Add(native);
// jury1D jury = new jury1D(outp.dirName, "", "C:\\data\\dcd\\SS_SA9internal.profiles");
// jury1D jury = new jury1D(outp.dirName, "", "C:\\data\\dcd\\SS3_SA9_jury_internal.profiles");
//jury1D jury = new jury1D(outp.dirName, "", "C:\\data\\dcd\\SS8_SA3_jury_internal.profiles");
jury1D jury;
// jury1D jury = new jury1D(outp.dirName, "", "C:\\data\\dcd\\SS_Contact_jury_internal.profiles");
if(outp.clusters!=null)
{
outp.clusters.Sort((a,b)=>b.Count.CompareTo(a.Count));
int end = outp.clusters.Count;
if (outp.clusters.Count > 5)
end = 5;
for (int i = 0; i < end; i++)
{
listFiles.Clear();
foreach (var item in outp.clusters[i])
{
listFiles.Add(outp.dirName + Path.DirectorySeparatorChar+item);
}
//
//
//Sift sift = new Sift(listFiles);
//ClusterOutput oo = sift.Shape();
if (flag)
{
DistanceMeasure distRmsd = new Rmsd(listFiles, "", false, uQlustCore.PDB.PDBMODE.ONLY_CA);
distRmsd.InitMeasure();
string strName = distRmsd.GetReferenceStructure(outp.clusters[i]);
five.Add(outp.dirName + Path.DirectorySeparatorChar + strName);
}
else
{
jury = new jury1D();
jury.PrepareJury(listFiles, "", "Z:\\dcd\\SS3_SA9_jury_internal.profiles");
ClusterOutput oo = jury.JuryOptWeights(outp.clusters[i]);
if (oo == null)
continue;
five.Add(outp.dirName + Path.DirectorySeparatorChar + oo.juryLike[0].Key);
}
//five.Add(outp.dirName + Path.DirectorySeparatorChar + outp.clusters[i][0]);
}
}
if (outp.hNode != null)
{
int end;
List<List<string>> cli=outp.hNode.GetClusters(10);
cli.Sort((a, b) => b.Count.CompareTo(a.Count));
outp.clusters = new List<List<string>>();
end = cli.Count;
if (cli.Count > 5)
end = 5;
for (int i = 0; i < end; i++)
{
// listFiles.Clear();
//foreach (var item in cli[i])
//{
//listFiles.Add(
//}
listFiles.Clear();
foreach (var item in cli[i])
{
listFiles.Add(outp.dirName + Path.DirectorySeparatorChar + item);
}
jury = new jury1D();
jury.PrepareJury(listFiles, "", "C:\\data\\dcd\\SS8_SA3_jury_internal.profiles");
outp.clusters.Add(cli[0]); //jury
ClusterOutput oo = jury.JuryOptWeights(cli[i]);
if (oo == null)
continue;
five.Add(outp.dirName + Path.DirectorySeparatorChar + cli[i][0]);
//five.Add(outp.dirName + Path.DirectorySeparatorChar + strName);
}
}
if (outp.juryLike != null)
{
int end = outp.juryLike.Count;
if (outp.juryLike.Count > 5)
end = 5;
for (int i = 0; i < end; i++)
five.Add(outp.dirName + Path.DirectorySeparatorChar + outp.juryLike[i].Key);
}
// DistanceMeasure dist;
// dist = new Rmsd(five, "", false, PDB.PDBMODE.ONLY_CA);
// dist = new MaxSub(five, "", false);
Dictionary<string, double> cc = ReadScore(aux[aux.Length - 1]);
if (cc == null)
return null ;
StatClust stCLust = new StatClust();
string[] tt1 = native.Split(Path.DirectorySeparatorChar);
stCLust.native = tt1[tt1.Length - 1];
for (int i = 1; i < five.Count; i++)
{
string[] tt2 = five[i].Split(Path.DirectorySeparatorChar);
// double rmsd = dist.GetDistance(tt1[tt1.Length-1], tt2[tt2.Length-1]) /100.0;
double rmsd=0;
if (cc.ContainsKey(tt2[tt2.Length-1]))
rmsd = cc[tt2[tt2.Length - 1]];
if (rmsd > stCLust.rmsd)
{
if (outp.juryLike != null)
stCLust.size = outp.juryLike.Count;
else
stCLust.size = outp.clusters[i - 1].Count;
stCLust.rmsd = rmsd;
string[] dd = five[i].Split(Path.DirectorySeparatorChar);
stCLust.reference = dd[dd.Length-1];
}
}
if (stCLust.rmsd < 1000)
{
avrSum += stCLust.rmsd;
avrCount++;
}
if (outp.hNode != null)
{
outp.clusters.Clear();
outp.clusters = null;
}
return stCLust;
}
ClusterOutput DivideSpaceHamming(List<string> list)
{
ClusterOutput output=new ClusterOutput();
Dictionary<string, int> aux = new Dictionary<string, int>();
ClusterOutput outC = jury.JuryOptWeights(list);
if (outC == null)
return null;
List<string> clust1 = new List<string>();
List<string> clust2 = new List<string>();
//consensus.ToConsensusStates(list, jury.GetStructureStates(outC.juryLike[0].Key));
consensus.ToConsensusStates(list,outC.juryLike[0].Key);
foreach (var item in list)
aux.Add(item, consensus.distanceOrdered[item]);
if (useKMeans)
{
clust1.Add(outC.juryLike[0].Key);
var item = aux.OrderByDescending(j => j.Value);
int dist = item.First().Value;
foreach (var ll in item)
{
if (dist != ll.Value)
break;
else
clust2.Add(ll.Key);
}
Dictionary<string, double> dic = new Dictionary<string, double>();
foreach (var it in outC.juryLike)
dic.Add(it.Key, it.Value);
double min = Double.MaxValue;
string rem = "";
foreach (var it in clust2)
{
if (dic[it] < min)
{
min = dic[it];
rem = it;
}
}
clust1.Add(rem);
kMeans km = new kMeans(dMeasure);
return km.kMeansRun(kMeansIter,list, clust1);
}
else
{
int i = 0;
foreach (var item in aux.OrderBy(j => j.Value))
{
if (i < list.Count() / 2)
clust1.Add(item.Key);
else
clust2.Add(item.Key);
i++;
}
output.clusters = new List<List<string>>();
output.clusters.Add(clust1);
output.clusters.Add(clust2);
}
return output;
}
