/// <summary>
/// Returns an iterator over all decompositons of this mass range
/// </summary>
/// <param name="from">lowest mass to decompose</param>
/// <param name="to">(inclusive) largest mass to decompose</param>
/// <param name="boundaries">defines lowerbounds and upperbounds for the number of elements</param>
internal DecompIterator DecomposeIterator(double from, double to, MolecularFormulaRange boundaries)
{
Init();
if (to < 0d || from < 0d)
{
throw new ArgumentException("Expect positive mass for decomposition: [" + from + ", " + to + "]");
}
if (to < from)
{
throw new ArgumentException("Negative range given: [" + from + ", " + to + "]");
}
int[] minValues = new int[weights.Count];
int[] boundsarray = new int[weights.Count];
double cfrom = from, cto = to;
Arrays.Fill(boundsarray, int.MaxValue);
if (boundaries != null)
{
for (int i = 0; i < boundsarray.Length; i++)
{
IIsotope el = weights[i].GetOwner();
int max = boundaries.GetIsotopeCountMax(el);
int min = boundaries.GetIsotopeCountMin(el);
if (min >= 0 || max >= 0)
{
boundsarray[i] = max - min;
minValues[i] = min;
if (minValues[i] > 0)
{
double reduceWeightBy = weights[i].GetMass() * min;
cfrom -= reduceWeightBy;
cto -= reduceWeightBy;
}
}
}
}
int[] minmax = new int[2];
IntegerBound(cfrom, cto, minmax);
int deviation = minmax[1] - minmax[0];
//calculate the required ERTs
if ((1 << (ERTs.Length - 1)) <= deviation)
{
CalcERT(deviation);
}
{
int[][][] ERTs = this.ERTs;
//take ERT with required deviation
int[][] currentERT;
if (deviation == 0)
{
currentERT = ERTs[0];
}
else
{
currentERT = ERTs[32 - Ints.NumberOfLeadingZeros(deviation)];
}
return(new DecompIterator(currentERT, minmax[0], minmax[1], from, to, minValues, boundsarray, weights));
}
}
