private LinearInterpolation1D CreateLinearInterpolationByTemperature(
List <QQDataSet> dataSets,
QQDataColumn dataColumn
)
{
List <double> temperature = new List <double>(dataSets.Capacity);
List <double> observable = new List <double>(dataSets.Capacity);
if (dataSets.Count > 0)
{
IOrderedEnumerable <QQDataSet> orderedDataSets
= dataSets.OrderBy(dataSet => dataSet.Temperature);
foreach (QQDataSet dataSet in orderedDataSets)
{
temperature.Add(dataSet.Temperature);
observable.Add(dataSet.GetData(dataColumn));
}
}
else
{
temperature.Add(0);
observable.Add(0);
}
return(new LinearInterpolation1D(temperature.ToArray(), observable.ToArray()));
}
public double GetData(
QQDataColumn dataColumn
)
{
switch (dataColumn)
{
case QQDataColumn.N:
return(N);
case QQDataColumn.L:
return(L);
case QQDataColumn.ColorState:
return((int)ColorState);
case QQDataColumn.PotentialType:
return((int)PotentialType);
case QQDataColumn.Temperature:
return(Temperature);
case QQDataColumn.DebyeMass:
return(DebyeMass);
case QQDataColumn.DisplacementRMS:
return(DisplacementRMS);
case QQDataColumn.SoftScale:
return(SoftScale);
case QQDataColumn.UltraSoftScale:
return(UltraSoftScale);
case QQDataColumn.BoundMass:
return(BoundMass);
case QQDataColumn.Energy:
return(Energy);
case QQDataColumn.GammaDamp:
return(GammaDamp);
case QQDataColumn.GammaDiss:
return(GammaDiss);
case QQDataColumn.GammaTot:
return(GammaTot);
case QQDataColumn.None:
return(0);
default:
throw new Exception("Invalid QQDataColumn.");
}
}
