public void CalculateElementRatio()
{
for (int i = 0; i < Elements.Count; i++)
{
Elements[i].WeightRatio = 0;
Elements[i].MolarAbundance = 0;
Elements[i].StandardName = this.Name;
if (!Molecules.Any(m => m.Elements.Any(e => e.Z == Elements[i].Z)))
{
Elements.RemoveAt(i--);
}
}
if (WeightMode)
{
double totalMol = 0;
for (int i = 0; i < Molecules.Count; i++)
{
totalMol += Molecules[i].WeightRatio / Molecules[i].MolarWeight;
}
if (totalMol > 0)
{
for (int i = 0; i < Molecules.Count; i++)
{
Molecules[i].MolarAbundance = Molecules[i].WeightRatio / Molecules[i].MolarWeight / totalMol;
}
}
}
else
{
double totalWeight = 0;
for (int i = 0; i < Molecules.Count; i++)
{
totalWeight += Molecules[i].MolarWeight * Molecules[i].MolarAbundance;
}
if (totalWeight > 0)
{
for (int i = 0; i < Molecules.Count; i++)
{
Molecules[i].WeightRatio = Molecules[i].MolarWeight * Molecules[i].MolarAbundance / totalWeight;
}
}
}
foreach (Molecule m in Molecules)
{
foreach (Element e in m.Elements)
{
int j = Elements.FindIndex(e1 => e1.Z == e.Z);
if (j >= 0)//見つかったら
{
Elements[j].WeightRatio += m.WeightRatio * e.MolarAbundance * e.MolarWeight / m.MolarWeight;
Elements[j].MolarAbundance += m.MolarAbundance * e.MolarAbundance;
}
else
{
Element element = Deep.Copy <Element>(e);
element.StandardName = this.Name;
Elements.Add(element);
Elements[^ 1].WeightRatio = m.WeightRatio * e.MolarAbundance * e.MolarWeight / m.MolarWeight;
public static Profile SavitzkyGolay(Profile profile, int pointNum, int order)
{
if (pointNum < 2)
{
return(Deep.Copy <Profile>(profile));
}
if (pointNum < order + 1)
{
order = pointNum - 1;
}
if (order <= 0)
{
return(Deep.Copy <Profile>(profile));
}
if (profile.Pt.Count < 3)
{
return(Deep.Copy <Profile>(profile));
}
if (Math.Abs((profile.Pt[profile.Pt.Count - 1].X - profile.Pt[profile.Pt.Count - 2].X) / (profile.Pt[1].X - profile.Pt[0].X) - 1) < 0.000000001)
{
return(new Profile(SavitzkyGolaySimple(profile.Pt.ToArray(), pointNum, order)));
}
else
{
return(new Profile(SavitzkyGolayAccuracy(profile.Pt.ToArray(), pointNum, order)));
}
}
public static Profile SavitzkyGolay(Profile profile, int pointNum, int order)
{
if (pointNum < 2)
{
return(Deep.Copy <Profile>(profile));
}
if (pointNum < order + 1)
{
order = pointNum - 1;
}
if (order <= 0)
{
return(Deep.Copy <Profile>(profile));
}
if (profile.Pt.Count < 3)
{
return(Deep.Copy <Profile>(profile));
}
if (Math.Abs((profile.Pt[^ 1].X - profile.Pt[^ 2].X) / (profile.Pt[1].X - profile.Pt[0].X) - 1) < 0.000000001)
public Element Clone()
{
return(Deep.Copy <Element>(this));
}
public Compound Clone()
{
return(Deep.Copy <Compound>(this));
}
public Molecule Clone()
{
return(Deep.Copy <Molecule>(this));
}
