protected override void CalcMatrix(object o)
{
//StreamWriter oo = new StreamWriter("dist.dat");
float[] center1 = new float[3];
float[] center2 = new float[3];
paramsThread p = (paramsThread)o;
int maxV = -1;
foreach (var item in indexList[p.k])
{
int dd = FindIndex(item.Key);
int distC = ThreadingGetDistance(structures[item.Key], structures[item.Value], center1, center2, p.k);
if (distC < 0 || distC == int.MaxValue)
{
distC = -1;
}
distanceMatrix[dd + item.Value - item.Key] = distC;
if (distC > maxV)
{
maxV = distC;
}
// oo.WriteLine(p.structures[item.Key] + " " + p.structures[item.Value] + " " + distC);
}
resetEvents[p.k].Set();
// oo.Close();
}
protected override void CalcMatrix(object o)
{
//StreamWriter oo = new StreamWriter("dist.dat");
paramsThread p = (paramsThread)o;
int maxV = -1;
foreach (var item in indexList[p.k])
{
int dd = FindIndex(item.Key);
int distC = GetDistance(structures[item.Key], structures[item.Value]);
if (distC < 0 || distC == errorValue)
{
distC = -1;
}
distanceMatrix[dd + item.Value - item.Key] = distC;
if (distC > maxV)
{
maxV = distC;
}
// oo.WriteLine(p.structures[item.Key] + " " + p.structures[item.Value] + " " + distC);
Interlocked.Increment(ref currentV);
}
resetEvents[p.k].Set();
// oo.Close();
}
public override void CalcDistMatrix(List <string> structures)
{
hashIndex = new Dictionary <string, int>(structures.Count);
for (int i = 0; i < structures.Count; i++)
{
if (!pdbs.molDic.ContainsKey(structures[i]))
{
throw new Exception("There is no pdb file or file is incorrect for the structure: " + structures[i]);
}
hashIndex.Add(structures[i], i);
}
Settings set = new Settings();
set.Load();
int threadNumbers = set.numberOfCores;
this.structures = new List <string>(structures);
int part = structures.Count * (structures.Count + 1) / (2 * threadNumbers) + 1;
distanceMatrix = new int[structures.Count * (structures.Count + 1) / 2];
indexList = new List <KeyValuePair <int, int> > [threadNumbers];
optList = new Optimization[threadNumbers];
for (int n = 0; n < threadNumbers; n++)
{
indexList[n] = new List <KeyValuePair <int, int> >(part);
optList[n] = new Optimization();
}
int count = 0;
foreach (var dim1 in structures)
{
foreach (var dim2 in structures)
{
if (hashIndex[dim1] <= hashIndex[dim2])
{
indexList[count].Add(new KeyValuePair <int, int>(hashIndex[dim1], hashIndex[dim2]));
if (part <= indexList[count].Count)
{
count++;
}
}
}
}
PreparePDBPos();
resetEvents = new ManualResetEvent[threadNumbers];
for (int n = 0; n < threadNumbers; n++)
{
paramsThread p = new paramsThread();
p.k = n;
ThreadPool.QueueUserWorkItem(new WaitCallback(CalcMatrix), (object)p);
resetEvents[n] = new ManualResetEvent(false);
}
for (int j = 0; j < threadNumbers; j++)
{
resetEvents[j].WaitOne();
}
}
public override void CalcDistMatrix(List <string> structures)
{
currentV = 0;
hashIndex = new Dictionary<string, int>(structures.Count);
for(int i=0;i<structures.Count;i++)
{
if (!pdbs.molDic.ContainsKey(structures[i]))
throw new Exception("There is no pdb file or file is incorrect for the structure: " + structures[i]);
hashIndex.Add(structures[i], i);
}
Settings set = new Settings();
set.Load();
int threadNumbers = set.numberOfCores;
this.structures = new List<string>(structures);
int part = structures.Count * (structures.Count+1) / (2 * threadNumbers)+1;
distanceMatrix = new int[structures.Count * (structures.Count + 1) / 2];
indexList = new List<KeyValuePair<int, int>>[threadNumbers];
for (int n= 0; n < threadNumbers;n++)
indexList[n] = new List<KeyValuePair<int, int>>(part);
int count = 0;
foreach (var dim1 in structures)
{
foreach (var dim2 in structures)
{
if (hashIndex[dim1] <= hashIndex[dim2])
{
indexList[count].Add(new KeyValuePair<int, int>(hashIndex[dim1], hashIndex[dim2]));
if (part <= indexList[count].Count)
count++;
}
}
}
for (int n = 0; n < threadNumbers; n++)
maxV += indexList[n].Count;
// PreparePDBPos();
resetEvents = new ManualResetEvent[threadNumbers];
for(int n=0;n<threadNumbers;n++)
{
paramsThread p=new paramsThread();
p.k=n;
resetEvents[n] = new ManualResetEvent(false);
ThreadPool.QueueUserWorkItem(new WaitCallback(CalcMatrix),(object) p);
}
for (int j = 0; j < threadNumbers; j++)
resetEvents[j].WaitOne();
currentV = maxV;
}
