/// <summary>
/// sorts atomArray.
/// currently only works for array type syntax.
/// </summary>
/// <param name="sort"></param>
public void Sort(CMLFormula.SortType sort)
{
var elems = ElementType;
var counts = Count;
var sortS = new List <string>();
{
for (var i = 0; i < elems.Count; i++)
{
sortS.Add($"{elems[i]} {counts[i]}");
}
}
sortS.Sort();
if (sort == CMLFormula.SortType.AlphabeticElements)
{
; // already done
}
else if (sort == CMLFormula.SortType.CHFirst)
{
var temp = new List <string>();
foreach (var s in sortS)
{
if (s.StartsWith("C ", StringComparison.Ordinal))
{
temp.Add(s);
}
}
foreach (var s in sortS)
{
if (s.StartsWith("H ", StringComparison.Ordinal))
{
temp.Add(s);
}
}
foreach (var s in sortS)
{
if (!(s.StartsWith("C ", StringComparison.Ordinal) || s.StartsWith("H ", StringComparison.Ordinal)))
{
temp.Add(s);
}
}
sortS = temp;
}
var el = new string[sortS.Count];
var cl = new double[sortS.Count];
{
for (int i = 0; i < sortS.Count; i++)
{
var ss = sortS[i].Split(' ');
el[i] = ss[0];
cl[i] = double.Parse(ss[1], NumberFormatInfo.InvariantInfo);
}
}
this.ElementType = el;
this.Count = cl;
}
public static string Name(this CMLFormula.SortType value) => namesSorts[(int)value];
