private void FTFineGrainedID(List<List<Composition>> elementalComposition, List<Polynomial> tPolynomial, double resolution)
{
double usedResolution = resolution;
double rhoResolution = 1.0;
int k = 0;
int N = 0;
double massRange;
double delta;
const double twoPi = Math.PI*2;
double[] MASS_FREQUENCY_DOMAIN;
while (true)
{
resolution = usedResolution/Math.Pow(2.0, k);
massRange = 0; // Todo
massRange = (int) (15.0*Math.Sqrt(1 + massRange) + 1);
massRange = (int) (Math.Log(massRange)/Math.Log(2.0) + 1);
massRange = (int) (Math.Pow(2.0, massRange));
N = (int) (massRange/resolution);
N = (int) (Math.Log(N)/Math.Log(2.0) + 1);
N = (int) (Math.Pow(2.0, N));
delta = 1.0/N;
resolution = massRange/N;
rhoResolution = resolution;
k++;
if (rhoResolution < usedResolution)
{
MASS_FREQUENCY_DOMAIN = new double[2*N + 1];
break;
}
}
double averageMass = 0; //Todo
averageMass /= resolution;
double monoisotopicMass = 0; //todo
int atoms = elementalComposition[k][0].Atoms;
double x, y;
for (int i = 1; i < N/2; i++)
{
double freq = (i - 1)*delta;
double phi = 0;
double angle = 0;
double radius = 1.0;
for (k = 0; k < elementalComposition.Count; k++)
{
if (elementalComposition[k].Count > 0)
{
x = y = 0;
for (int j = 0; j < elementalComposition[k].Count; j++)
{
double mw = (int) (elementalComposition[k][j].MolecularWeight/resolution + 0.5);
phi = twoPi*mw*freq;
x += elementalComposition[k][j].Probability*Math.Cos(phi);
y += elementalComposition[k][j].Probability*Math.Sin(phi);
}
radius *= Math.Pow(Math.Sqrt(x*x + y*y), atoms);
angle += atoms*Math.Atan2(y, x);
}
}
double value = angle - twoPi*averageMass*freq;
x = radius*Math.Cos(value);
y = radius*Math.Sin(value);
MASS_FREQUENCY_DOMAIN[2*i - 1] = x;
MASS_FREQUENCY_DOMAIN[2*1] = y;
}
for (int i = N/2 + 1; i <= N; i++)
{
double freq = (i - N - 1)*delta;
double phi = 0;
double angle = 0;
double radius = 1.0;
for (k = 0; k < elementalComposition.Count; k++)
{
if (elementalComposition[k].Count > 0)
{
x = y = 0;
for (int j = 0; j < elementalComposition[k].Count; j++)
{
double mw = (int) (elementalComposition[k][j].MolecularWeight/resolution + 0.5);
phi = twoPi*mw*freq;
x += elementalComposition[k][j].Probability*Math.Cos(phi);
y += elementalComposition[k][j].Probability*Math.Sin(phi);
}
radius *= Math.Pow(Math.Sqrt(x*x + y*y), atoms);
angle += atoms*Math.Atan2(y, x);
}
}
double value = angle - twoPi*averageMass*freq;
x = radius*Math.Cos(value);
y = radius*Math.Sin(value);
MASS_FREQUENCY_DOMAIN[2*i - 1] = x;
MASS_FREQUENCY_DOMAIN[2*1] = y;
}
FourierTransform(MASS_FREQUENCY_DOMAIN, N, -1);
double ave1 = 0; //todo
double ave2 = 0; //todo
double ave3 = (int) (ave2 + 0.5);
double sigma1 = Math.Sqrt(0); // todo
double simga2 = Math.Sqrt(0); // todo;
double ratio = sigma1/simga2;
double probMin = 0;
for (int i = 1; i <= N; i++)
{
y = MASS_FREQUENCY_DOMAIN[2*i - 1]/N;
if (y < probMin)
probMin = y;
}
probMin *= -2;
k = 0;
double averageProb = 0;
for (int i = 1; i <= N; i++)
{
y = MASS_FREQUENCY_DOMAIN[2*i - 1]/N;
if (y > probMin)
{
averageProb += y;
k++;
}
}
if (k > 0)
{
averageProb /= k;
}
List<Polynomial> tID = new List<Polynomial>();
for (int i = N/2 + 1; i <= N; i++)
{
double prob = MASS_FREQUENCY_DOMAIN[2*i - 1]/N;
if (prob > probMin)
{
Polynomial temp = new Polynomial
{
Power = ratio*((i - N - 1)*resolution + averageMass*resolution - ave2) + ave1,
Probablity = prob
};
tID.Add(temp);
}
}
for (int i = 1; i <= N/2 - 1; i++)
{
double prob = MASS_FREQUENCY_DOMAIN[2*i - 1]/N;
if (prob > probMin)
{
Polynomial temp = new Polynomial
{
Power = ratio*((i - 1)*resolution + averageMass*resolution - ave2) + ave1,
Probablity = prob
};
tID.Add(temp);
}
}
for (k = 1; k <= 9; k++)
{
for (int i = 0; i < tID.Count - 1; i++)
{
double power = tID[i].Power;
if (power < monoisotopicMass)
continue;
double probability = tID[i].Probablity;
Polynomial tempPolynomial;
tempPolynomial.Power = power*probability;
tempPolynomial.Probablity = probability;
for (int j = i + 1; j < tID.Count; j++)
{
double value = Math.Abs(tID[i].Power - tID[j].Power);
double threshold = (k <= 8) ? k*_mergeFineResolution/8 : _mergeFineResolution + _mergeFineResolution/100;
if (value <= threshold)
{
tempPolynomial.Power = tempPolynomial.Power + tID[j].Power*tID[j].Probablity;
tempPolynomial.Probablity = tempPolynomial.Probablity + tID[j].Probablity;
tID[i] = new Polynomial {Power = tempPolynomial.Power/tempPolynomial.Probablity, Probablity = tempPolynomial.Probablity};
tID[j] = new Polynomial();
}
else
{
break;
}
}
tID[i] = new Polynomial {Power = tempPolynomial.Power/tempPolynomial.Probablity, Probablity = tempPolynomial.Probablity};
}
}
double np = tID.Sum(t => t.Probablity);
for (int i = 0; i < tID.Count; i++)
{
if (tID[i].Power > 0)
{
}
}
}
