//public void NeighborsUpdatePeerPoint(int i)
//{
// List<Structs.Point> points = this.r;
// Structs.Point temp = points[i];
// temp.neighbors = NeighborsProcess(points[i], i, true);
// points[i] = temp;
// this.r = points;
//}
internal static BasicStructs.Neighbor[] NeighborsProcess(BasicStructs.Point point, int selectNode, bool calcEnergy)
{
BasicStructs.Point originalPoint = point;
point.x++;
BasicStructs.Neighbor M1 = NeighborsCheck(point, selectNode, 0, calcEnergy);
point = originalPoint;
point.x--;
BasicStructs.Neighbor M2 = NeighborsCheck(point, selectNode, 1, calcEnergy);
point = originalPoint;
point.y++;
BasicStructs.Neighbor M3 = NeighborsCheck(point, selectNode, 2, calcEnergy);
point = originalPoint;
point.y--;
BasicStructs.Neighbor M4 = NeighborsCheck(point, selectNode, 3, calcEnergy);
point = originalPoint;
point.z++;
BasicStructs.Neighbor M5 = NeighborsCheck(point, selectNode, 4, calcEnergy);
point = originalPoint;
point.z--;
BasicStructs.Neighbor M6 = NeighborsCheck(point, selectNode, 5, calcEnergy);
return(new BasicStructs.Neighbor[6] {
M1, M2, M3, M4, M5, M6
});
}
private void ModelForFile(ref double cont, ref int cadeiaIdeal, ref int cadeiaReal, ref int cadeiaSoft, ref int cadeiaError)
{
string[] lines = Regex.Split(AppConfigClient.Param.dataToProcess.file, "\r\n");
//foreach (string line in lines)
for (int i = 0; i < lines.Count(); i++)
{
string line = lines[i];
try
{
Structs.BasicStructs.Point tempCoord = new Structs.BasicStructs.Point();
string[] coord = line.Split(new char[] { '\t' });
tempCoord.x = Convert.ToInt32(coord[0]);
tempCoord.y = Convert.ToInt32(coord[1]);
tempCoord.z = Convert.ToInt32(coord[2]);
GCPS.chain.r.Add(tempCoord);
}
catch (FormatException ex)
{
GICO.WriteLine(ex);
}
}
ProcessMonomero(ref cont, ref cadeiaIdeal, ref cadeiaReal, ref cadeiaSoft, ref cadeiaError);
//Prepara aplicação para gerar uma nova ISEM
Protein.ClearAppToGenNewIsem();
}
/// <summary>
/// Retorno total de item em E
/// </summary>
/// <returns></returns>
public double ECount()
{
int count = 0;
//foreach (Structs.Point item in r)
for (int i = 0; i < r.Count; i++)
{
BasicStructs.Point item = r[i];
count += item.e.Count;
}
return(count);
}
/// <summary>
/// Salva em arquivo o contato topológico de vizinhos de primeiro contato
/// </summary>
/// <param name="isem"></param>
public void NeighborsSave(long isem, ref int numberNeighborTopological)
{
string file = isem.ToString();
//Members.initialIsem = Members.isem
string dir = IO.Directory.SubDirNeighbors;
string pathFile = dir + @"\" + file + Consts.extensionOfFile;
ExtendedStreamWriter sw = new ExtendedStreamWriter(Config.Crypt);
sw.CreateText(pathFile, Config.CurrentGuid);
int numberContact = 0;
numberNeighborTopological = 0;
//sw.WriteLine("Residuo | 1o.Vz.| 2o.Vz.| 3o.Vz.| 4o.Vz.| 5o.Vz.| 6o.Vz.|");
List <BasicStructs.Point> points = this.r;
//foreach (Structs.Point temp in points)
for (int i = 0; i < points.Count; i++)
{
BasicStructs.Point temp = points[i];
sw.Write("{0}\t", i);
if (temp.neighbors != null)
{
bool ocuredContact = false;
for (int j = 0; j < temp.neighbors.Length; j++)
{
if (temp.neighbors[j].classification == NeighborsType.neighborTopological)
{
numberContact++;
ocuredContact = true;
sw.Write("{0}\t", temp.neighbors[j].classification.ToString() + "(" + temp.neighbors[j].contacResidue.ToString() + ")");
}
}
if (ocuredContact)
{
numberNeighborTopological++;
}
}
sw.WriteLine();
}
sw.WriteLine();
sw.WriteLine("numberContact:" + numberContact);
sw.WriteLine("numberNeighborTopological:" + numberNeighborTopological);
//this.numberNeighborTopological = numberNeighborTopological;
sw.Flush();
sw.Close();
}
public void NeighborsUpdateAll()
{
for (int i = 0; i < GCPS.tempChain.r.Count; i++)
{
CalculatingEnergy.DelEnergyFWD(i);
}
List <BasicStructs.Point> points = this.r;
for (int i = 0; i < points.Count; i++)
{
BasicStructs.Point temp = points[i];
temp.neighbors = NeighborsProcess(points[i], i, true);
points[i] = temp;
}
this.r = points;
}
internal static BasicStructs.Neighbor NeighborsCheck(BasicStructs.Point tempCoord, int selectNode, int M, bool calcEnergy)
{
for (int i = 0; i < GridProteinFolding.Core.eFolding.Simulation.tempChain.r.Count; i++)
{
BasicStructs.Point temp = GCPS.tempChain.r[i];
//ocupado por um resíduo vizinho da cadeia: M(i,j) = -1;
if (temp.x == tempCoord.x &&
temp.y == tempCoord.y &&
temp.z == tempCoord.z && (((selectNode + 1) == i) || ((selectNode - 1) == i)))
{
return(new BasicStructs.Neighbor()
{
classification = NeighborsType.neighborChain,
contacResidue = i
});
}
//ocupado por um vizinho topológico : M(i,j) = +1;
else if (temp.x == tempCoord.x &&
temp.y == tempCoord.y &&
temp.z == tempCoord.z)
{
if (calcEnergy)
{
CalculatingEnergy.AddEnergy(GCPS.energeticMatrix[selectNode, i], selectNode, i);
}
return(new BasicStructs.Neighbor()
{
classification = NeighborsType.neighborTopological,
contacResidue = i
});
}
}
//sítio vazio: M(i,j) = 0.
return(new BasicStructs.Neighbor()
{
classification = NeighborsType.emptySite,
contacResidue = -1
});
}
/// <summary>
/// Save as coordenadas geradas da SEMENTE
/// </summary>
private static void SaveSeedCoordAtDirSeed()
{
string dir = GridProteinFolding.Process.IO.Directory.DirSeed;
string pathFile = dir + @"\" + GCPS.chain.isem + Consts.extensionOfFile;
ExtendedStreamWriter sw = new ExtendedStreamWriter();
sw.CreateText(pathFile, Config.currentGuid);
sw.WriteLine("{0}", GCPS.chain.isem);
for (int i = 0; i < GCPS.chain.r.Count; i++)
{
BasicStructs.Point temp = GCPS.chain.r[i];
sw.WriteLine("{0}\t{1}\t{2}", temp.x, temp.y, temp.z);
}
sw.Flush();
sw.Close();
}
/// <summary>
/// Rotina o qual costroi a cadeia de monomeros
/// </summary>
/// <param name="lastValed">posição do último monomero válido</param>
public static void CreateStruct(ref int lastValed)
{
while (GCPS.chain.r.Count < AppConfigClient.Param.dataToProcess.totalSitio)
{
BasicStructs.Point tempCoord = new BasicStructs.Point(); //Crio uma coordenada temporária
lastValed = GCPS.chain.r.Count - 1;
tempCoord.x = GCPS.chain.r[lastValed].x; //Copia o último ponto válido para a coordenada temporária
tempCoord.y = GCPS.chain.r[lastValed].y;
tempCoord.z = GCPS.chain.r[lastValed].z;
tempCoord.deadEndPoints = string.Empty;
tempCoord.deadEnd = 0;
//Sorteira X,Y ou Z
Randomic.Random();
if (Randomic.randu < Consts.rXYZ) //X
{
Randomic.Random();
tempCoord.x = Randomic.randu < 0.5 ? tempCoord.x - 1 : tempCoord.x + 1; //escolhe +/- 1
}
else if (Randomic.randu < (Consts.rXYZ * 2)) //Y
{
Randomic.Random();
tempCoord.y = Randomic.randu < 0.5 ? tempCoord.y - 1 : tempCoord.y + 1; //escolhe +/- 1
}
else
{ //Z
Randomic.Random();
tempCoord.z = Randomic.randu < 0.5 ? tempCoord.z - 1 : tempCoord.z + 1; //escolhe +/- 1
}
//aidiconar valor de enegia inicial
tempCoord.e = new List <TypeE>();
//adiciona o novo ponto
GCPS.chain.r.Add(tempCoord);
}
}
/// <summary>
/// Atribui valor energético a um nó
/// </summary>
/// <param name="energy"></param>
/// <param name="selectNode"></param>
/// <param name="i"></param>
public static void AddEnergy(double energy, int selectNode, int i)
{
Structs.BasicStructs.Point tempPoint = GCPS.tempChain.r[selectNode];
Structs.BasicStructs.Point tempPointInverted = GCPS.tempChain.r[i];
int count = tempPoint.e.Count(item => (item.i == i && item.selectNode == selectNode));
count += tempPointInverted.e.Count(item => (item.i == selectNode && item.selectNode == i));
//int idx = tempPoint.e.FindIndex(item => (item.i == i && item.selectNode == selectNode) || (item.i == selectNode && item.selectNode == i));
if (count == 0)
{
//aplica nova energia na posição do node
tempPoint.e.Add(new TypeE()
{
e = energy, selectNode = selectNode, i = i
});
GCPS.tempChain.r[selectNode] = tempPoint;
GCPS.chain.interationEnergy += "Add;";
}
}
/// <summary>
/// Cria um Monometro
/// </summary>
/// <param name="tempCoord"></param>
public static void CreateMono(ref BasicStructs.Point tempCoord)
{
tempCoord = GCPS.chain.r[GCPS.chain.r.Count - 1]; //Copia o último ponto válido para a coordenada temporária
//Sorteira X,Y ou Z
Randomic.Random();
if (Randomic.randu < Consts.rXYZ) //X
{
Randomic.Random();
tempCoord.x = Randomic.randu < 0.5 ? tempCoord.x - 1 : tempCoord.x + 1; //escolhe +/- 1
}
else if (Randomic.randu < (Consts.rXYZ * 2)) //Y
{
Randomic.Random();
tempCoord.y = Randomic.randu < 0.5 ? tempCoord.y - 1 : tempCoord.y + 1; //escolhe +/- 1
}
else
{ //Z
Randomic.Random();
tempCoord.z = Randomic.randu < 0.5 ? tempCoord.z - 1 : tempCoord.z + 1; //escolhe +/- 1
}
}
