public static List<Molecule> FindEmpiricalCandidates(int passes =6, decimal thresholdConstant = 0.2M,params EmpiricalElement[] eles)
{
List<Molecule> candidates = new List<Molecule>();
decimal threshold = thresholdConstant * eles.Count();
decimal lowestMol = 99999999999;
foreach(EmpiricalElement ele in eles)
{
ele.percentage /= ele.element.atomicMass.TotalAmount;
if (ele.percentage < lowestMol) { lowestMol = ele.percentage;}
}
foreach(EmpiricalElement ele in eles)
{
ele.percentage /= lowestMol;
}
for (int i = 1; i < passes;i++ )
{
Begin:
if (i >= passes) { break; }
decimal errorMargin = 0;
EmpiricalElement[] elesCopy = new EmpiricalElement[eles.Count()];
for (int q = 0; q < elesCopy.Count(); q++ )
{
elesCopy[q] = new EmpiricalElement(eles[q].percentage, eles[q].element);
}
foreach (EmpiricalElement ele in elesCopy)
{
ele.percentage *= (decimal)i;
decimal errorAmmount = (decimal)Math.Abs((decimal)(Math.Round(ele.percentage,0)) - ele.percentage);
if (errorMargin > thresholdConstant) { i++; goto Begin; }
errorMargin += errorAmmount;
}
if (errorMargin > threshold) { i++; goto Begin; }
Molecule moleculeCandidate = new Molecule();
foreach (EmpiricalElement ele in elesCopy)
{
moleculeCandidate.Add(new LiveElement(ele.element, Convert.ToInt32(Math.Round(ele.percentage,0))));
}
candidates.Add(moleculeCandidate);
}
if (candidates.Count() <= 0)
{
MessageBox.Show("No empirical formula candidates were found.");
}
return candidates;
}
public Molecule EmpiricalFormula()
{
Molecule moleculeTemp = new Molecule();
int[] eleAmounts = new int[elementList.Count()];
for(int i = 0;i< eleAmounts.Count();i++)
{
eleAmounts[i] = elementList[i].amount;
}
if (eleAmounts.Count() > 1) {
int temp = MyMath.GCD(eleAmounts);
bool breakif = false;
for (int i = 0; i < eleAmounts.Count(); i ++ )
if (eleAmounts[i] < temp) { breakif = true; }
if (!breakif)
{
for (int i = 0; i < eleAmounts.Count(); i++)
{
eleAmounts[i] = eleAmounts[i] / temp;
}
}
}
for(int i = 0;i<eleAmounts.Count();i++)
{
moleculeTemp.Add(new LiveElement(elementList[i].element,eleAmounts[i]));
}
return new Molecule(moleculeTemp.elementList.ToArray());
}
