public static double[][] Convolute(double[][] distrib1, double[][] distrib2,
double massPrecision, double weightCutoff)
{
double[] masses1 = distrib1[0];
double[] masses2 = distrib2[0];
double[] weights1 = distrib1[1];
double[] weights2 = distrib2[1];
double[] masses = new double[masses1.Length * masses2.Length];
double[] weights = new double[masses1.Length * masses2.Length];
int count = 0;
for (int i = 0; i < masses1.Length; i++)
{
for (int j = 0; j < masses2.Length; j++)
{
masses[count] = masses1[i] + masses2[j];
weights[count] = weights1[i] * weights2[j];
count++;
}
}
int[] o = ArrayUtil.Order(masses);
masses = ArrayUtil.SubArray(masses, o);
weights = ArrayUtil.SubArray(weights, o);
double[][] x = ChemElement.FilterMasses(masses, weights, null, massPrecision);
masses = x[0];
weights = x[1];
if (!Double.IsNaN(weightCutoff))
{
x = ChemElement.FilterWeights(masses, weights, null, weightCutoff);
masses = x[0];
weights = x[1];
}
return(new double[][] { masses, weights });
}
public double[][] GetIsotopeDistribution(double massPrecision)
{
ChemElement element = ChemElement.elements[atomType[0]];
double[][] distrib = element.GetIsotopeDistribution(atomCount[0]);
for (int i = 1; i < atomType.Length; i++)
{
element = ChemElement.elements[atomType[i]];
distrib = Convolute(distrib, element.GetIsotopeDistribution(atomCount[i]), massPrecision, 1e-6);
}
return(distrib);
}
