public static void SaveData(ref LatticeMoves objLatticeMoves)
{
//Salva snapshot calculo da "variação de energia" e salva em arquivo o valor de "U"
CalculatingEnergy.SaveValueOfDebugFile();
//Salva o movimento da cadeia
Recorder.RecMov(objLatticeMoves, AppConfigClient.Param.dataToProcess.splitFileEvery);
}
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>
/// Aplica TEMPO de passo em MONTE CARLO!
/// </summary>
public static bool Run()
{
LatticeMoves objLatticeMoves = new LatticeMoves();
InitVariables.Do();
#region Criação Movimentação MoveSet
StateControl.condStop = (GCPS.chain.r.Count + 1) * 2;
StateControl.maxInterations = AppConfigClient.Param.dataToProcess.maxInterations; //numero maximo de tentativas
StateControl.recPathEvery = 0;
PrinterMessages.PrintHeader(AppConfigClient.CurrentGuid, StateControl.maxInterations);//, StateControl.condStop);
//Salva a primeira configuração do monomero
Recorder.RecTrajectoryFile(objLatticeMoves, AppConfigClient.Param.dataToProcess.splitFileEvery, true);
//Salva snapshot calculo da "variação de energia" e salva em arquivo o valor de "U"
CalculatingEnergy.existFileForSaveDebug = false;
CalculatingEnergy.SaveValueOfDebugFile();
int maxValConTop = 0;
DateTime startDateTime = DateTime.Now;
Console.WriteLine("Start: {0}", startDateTime.ToString());
for (GCPS.mcStepsLoop01 = 0; GCPS.mcStepsLoop01 < StateControl.maxInterations; GCPS.mcStepsLoop01++)
{
//PRINT %
PrinterMessages.PrintPercentCompleted(AppConfigClient.CurrentGuid);
for (GCPS.mcStepsLoop02 = 0; GCPS.mcStepsLoop02 < GCPS.mcStepsLoop02_LIMITE; GCPS.mcStepsLoop02++) //loop externo de 5 passos
{
for (GCPS.mcStepsLoop03 = 0; GCPS.mcStepsLoop03 < GCPS.chain.r.Count; GCPS.mcStepsLoop03++) //loop para tamanha da cadeia
{
GCPS.chain.CopyToTempMonomero();
//Sorteiro o residuo para a tentativa de movimento
LatticeMoves.SortMoviment();
//var occuredMotion armazena o boleano da ocorrência de movimentos dos três (3) tipos abaixo:
bool occuredMotion = objLatticeMoves.LatticeTryModeSetCrankshaft();
if (!occuredMotion)
{
occuredMotion = objLatticeMoves.LatticeTryModeSetEnds();
if (!occuredMotion)
{
occuredMotion = objLatticeMoves.LatticeTryModeSetKink();
if (!occuredMotion)
{
GCPS.chain.contMoves.othersReject++;
}
}
}
//Verifica se ocorreu um movimento na cadeia temporária
if (occuredMotion)
{
//Excluir valores energia (e) anterior se existentes ao node
//CalculatingEnergy.DelEnergy(GCPS.tempMonomero.selectNode);
//Rotina executa: Processa calculo da "variação de energia" e salva em arquivo o valor de "U" Reclassifica a cadeia TEMPORARIA
//GCPS.tempMonomero.NeighborsUpdatePeerPoint(GCPS.tempMonomero.selectNode);
//Reclassifica TODA A CADEIA
GCPS.tempChain.NeighborsUpdateAll();
#region
//Condição de Teste:
//(1) deltaE <=0 -> "Aceita a nova configuração"
//(2) deltaE >0 -> Então
// - Calcula e^-deltaE*beta (calcE)
// - Gerar um número randôico (r) entre 0 e 1
// Se r<=calcE então "Aceita a nova configuração"
// Senão "Rejeita a nova configuração"
#endregion
//Efetua calcula das varívais do meio ambiente (deltaE, lastR e lastTransitionProbability, RG, DPP e etc)
Structs.Environment.CalculateEnvironment();
if (AcceptMove())
{
//Salva classificaca da cadeia
GCPS.tempChain.NeighborsSave(GCPS.chain.isem, ref GCPS.chain.numberNeighborTopological);
//Aceita o movimento
GCPS.chain.AcceptMotion();
if (GCPS.chain.ECount() != (GCPS.chain.TotalNeighborTopological() / 2))
{
new GridProteinFolding.Middle.Helpers.LoggingHelpers.Log().ErrorNeighborTopological(new ErrorNeighborTopological("GCPS.chain.ECount() != (GCPS.chain.TotalNeighborTopological() / 2"), Types.ErrorLevel.Warning);
}
//Snapshot(ref objLatticeMoves);
//REC
if (GCPS.chain.numberNeighborTopological >= (GCPS.chain.r.Count - 1))
{
FoundData(startDateTime);
Snapshot(ref objLatticeMoves);
}
//Condição de parada
if (GCPS.chain.numberNeighborTopological >= (GCPS.chain.r.Count))
{
FoundData(startDateTime);
Snapshot(ref objLatticeMoves);
if (Structs.Environment.rg == 1.41)
{
break;
}
}
else
{
if (maxValConTop < GCPS.chain.numberNeighborTopological)
{
maxValConTop = GCPS.chain.numberNeighborTopological;
FoundData(startDateTime);
}
}
}
GCPS.chain.interationEnergy = string.Empty;
GCPS.chain.typeOfLattice = BasicEnums.Lattices.None;
//Se movimento ocorreu, é necessário pré qualificar novamente toda a cadeia
ClassificationMotion.PreClassificationOfMotion();
if (StateControl.condStop == GCPS.chain.TotalNeighborTopological())
{
break;
}
}
GCPS.McStepsDo();
}
}
}
//Salva o movimento da cadeia
Recorder.RecTrajectoryFileCalcSpinningRay(AppConfigClient.CurrentGuid, StateControl.maxInterations, objLatticeMoves);
GICO.WriteLine(AppConfigClient.CurrentGuid, String.Format("MCSteps: {0}", GCPS.McSteps));
//Check Parse do ultimo arquivo valido
if (!LatticeMoves.Parse())
{
new GridProteinFolding.Middle.Helpers.LoggingHelpers.Log().ErroParseMoves(new ErroParseMovesException("ErroParseMoves"), Types.ErrorLevel.None);
}
//MoveSet de saída do movimento do ultimo arquivo valido
Recorder.RecTrajectoryFile(objLatticeMoves, AppConfigClient.Param.dataToProcess.splitFileEvery);
//MoveSet (RESULT)
objLatticeMoves.RecMoveSet(AppConfigClient.CurrentGuid, SimulationResults + Directory.FileExtension);
objLatticeMoves.Disposed();
objLatticeMoves = null;
#endregion
return(true);
}
/// <summary>
/// Aplica TEMPO de passo em MONTE CARLO!
/// </summary>
public static bool Run()
{
LatticeMoves objLatticeMoves = new LatticeMoves();
InitVariables.Do();
#region Criação Movimentação MoveSet
//StateControl.condStop = (GCPS.chain.r.Count + 1) * 2;
StateControl.maxInterations = AppConfigClient.Param.dataToProcess.maxInterations; //numero maximo de tentativas
StateControl.recPathEvery = 0;
PrinterMessages.PrintHeader(AppConfigClient.CurrentGuid, StateControl.maxInterations);//, StateControl.condStop);
//Salva a primeira configuração do monomero
Recorder.RecTrajectoryFile(objLatticeMoves, AppConfigClient.Param.dataToProcess.splitFileEvery, true);
//Salva snapshot calculo da "variação de energia" e salva em arquivo o valor de "U"
CalculatingEnergy.existFileForSaveDebug = false;
CalculatingEnergy.SaveValueOfDebugFile();
//int maxValConTop = 0;
bool stoped = false;
DateTime startDateTime = DateTime.Now;
Console.WriteLine("Start: {0}", startDateTime.ToString());
while (!stoped)
{
GCPS.chain.CopyToTempMonomero();
//Sorteiro o residuo para a tentativa de movimento
LatticeMoves.SortMoviment();
//var occuredMotion armazena o boleano da ocorrência de movimentos dos três (3) tipos abaixo:
bool occuredMotion = objLatticeMoves.LatticeTryModeSetCrankshaft();
if (!occuredMotion)
{
occuredMotion = objLatticeMoves.LatticeTryModeSetEnds();
if (!occuredMotion)
{
occuredMotion = objLatticeMoves.LatticeTryModeSetKink();
if (!occuredMotion)
{
GCPS.chain.contMoves.othersReject++;
}
}
}
//Verifica se ocorreu um movimento na cadeia temporária
if (occuredMotion)
{
//Reclassifica TODA A CADEIA
GCPS.tempChain.NeighborsUpdateAll();
//Efetua calcula das varívais do meio ambiente (deltaE, lastR e lastTransitionProbability, RG, DPP e etc)
Structs.Environment.CalculateEnvironment();
if (AcceptMove())
{
//Salva classificaca da cadeia
GCPS.tempChain.NeighborsSave(GCPS.chain.isem, ref GCPS.chain.numberNeighborTopological);
//Aceita o movimento
GCPS.chain.AcceptMotion();
if (GCPS.chain.ECount() != (GCPS.chain.TotalNeighborTopological() / 2))
{
new GridProteinFolding.Middle.Helpers.LoggingHelpers.Log().ErrorNeighborTopological(new ErrorNeighborTopological("GCPS.chain.ECount() != (GCPS.chain.TotalNeighborTopological() / 2"), Types.ErrorLevel.Warning);
}
//Condição de parada
if (GCPS.chain.numberNeighborTopological >= (GCPS.chain.r.Count))
{
FoundData(startDateTime);
Snapshot(ref objLatticeMoves);
if (CheckStruct())
{
stoped = true;
}
}
}
GCPS.chain.interationEnergy = string.Empty;
GCPS.chain.typeOfLattice = BasicEnums.Lattices.None;
//Se movimento ocorreu, é necessário pré qualificar novamente toda a cadeia
ClassificationMotion.PreClassificationOfMotion();
}
GCPS.McStepsDo();
}
//Salva o movimento da cadeia
Recorder.RecTrajectoryFileCalcSpinningRay(AppConfigClient.CurrentGuid, StateControl.maxInterations, objLatticeMoves);
GICO.WriteLine(AppConfigClient.CurrentGuid, String.Format("MCSteps: {0}", GCPS.McSteps));
//Check Parse do ultimo arquivo valido
if (!LatticeMoves.Parse())
{
new GridProteinFolding.Middle.Helpers.LoggingHelpers.Log().ErroParseMoves(new ErroParseMovesException("ErroParseMoves"), Types.ErrorLevel.None);
}
//MoveSet de saída do movimento do ultimo arquivo valido
Recorder.RecTrajectoryFile(objLatticeMoves, AppConfigClient.Param.dataToProcess.splitFileEvery);
//MoveSet (RESULT)
objLatticeMoves.RecMoveSet(AppConfigClient.CurrentGuid, SimulationResults + Directory.FileExtension);
//Compara estruturas com as TARGETS
//ComparerTargets(GCPS.chain.r);
#endregion
//MoveSet de saída do movimento para SANDBOX
Recorder.RecTrajectoryFileSandBox(objLatticeMoves);
objLatticeMoves.Disposed();
objLatticeMoves = null;
return(true);
}
