public void SolveLorentzianFactoryA()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualLortentzianA(), out x, out y);
var functionChoise = BasisFunctionsEnum.Lorentzian;
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
var coeffs = functionSelector.Coefficients;
coeffs[0] = 6; //width
coeffs[1] = 50; //height
coeffs[2] = -1; //xoffset
var showDetails = false;
var worked = EvaluateFunction(x, y, functionSelector, ref coeffs, showDetails);
Assert.AreEqual(0.50000000000535016d, coeffs[0]); //real is 0.5.
Assert.AreEqual(150.00000000174555d, coeffs[1]); //real is 75
Assert.AreEqual(0.99999999999999312d, coeffs[2]); //real is 1
//using 1 instead of 0.5
//Assert.AreEqual(0.49999999817701907d, coeffs[0]);//real is 0.5.
//Assert.AreEqual(74.99999972887592d, coeffs[1]);//real is 75
//Assert.AreEqual(0.9999999999999587d, coeffs[2]);//real is 1
}
public void SolveLorentzianFactoryB()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualLortentzianB(), out x, out y);
var functionChoise = BasisFunctionsEnum.Lorentzian;
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
var coeffs = functionSelector.Coefficients;
coeffs[0] = 1; //width
coeffs[1] = 100; //height
coeffs[2] = -1; //xoffset
var showDetails = false;
var worked = EvaluateFunction(x, y, functionSelector, ref coeffs, showDetails);
Assert.AreEqual(-0.0018033993446626476d, coeffs[0], 0.0000001); //real is 0.5.
Assert.AreEqual(-5.1154290702777061d, coeffs[1], 0.001); //real is 75
Assert.AreEqual(-0.0094999999962089646d, coeffs[2], 0.0000001); //real is 1
//using 1 instead of 0.5
//Assert.AreEqual(0.49999999817701907d, coeffs[0]);//real is 0.5.
//Assert.AreEqual(74.99999972887592d, coeffs[1]);//real is 75
//Assert.AreEqual(0.9999999999999587d, coeffs[2]);//real is 1
}
public void SolveAsymmetricGaussian()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualGaussian(), out x, out y);
var start = x.Min();
var stop = x.Max();
var width = Math.Abs(stop - start);
var A = y.Max();
if (mShowDetails)
{
for (var i = 0; i < x.Count; i++)
{
Console.WriteLine("{0}\t{1}", x[i], y[i]);
}
Console.WriteLine();
}
var basisFunction = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.AsymmetricGaussian);
var coeffs = basisFunction.Coefficients;
coeffs[0] = start + width / 2;
coeffs[1] = A;
coeffs[2] = width * .9;
coeffs[3] = coeffs[2];
var report = EvaluateFunction(x, y, basisFunction, out coeffs);
var numberOfSamples = x.Count * 2;
// Calculate the width an spacing of each of the trapezoids.
var delta = width / Convert.ToDouble(numberOfSamples);
var xx = start;
// We already evaluated the first point, now for each element within
for (var i = 0; i < numberOfSamples + 1; i++)
{
xx += delta;
var yy = basisFunction.Evaluate(coeffs, xx);
if (mShowDetails)
{
Console.WriteLine("{0}\t{1}", xx, yy);
}
}
}
public void SolveLinearFunction()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculateLine(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Linear);
var coeffs = functionSelector.Coefficients;
var showDetails = false;
var worked = EvaluateFunction(x, y, functionSelector, ref coeffs, showDetails);
Assert.AreEqual(5, coeffs[0], .0001);
Assert.AreEqual(0, coeffs[1], .0001);
}
public void SolveLinearFunction()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculateLine(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Linear);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
Assert.AreEqual(5, coeffs[0], .0001);
Assert.AreEqual(0, coeffs[1], .0001);
}
public void SolveQuadraticFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculatedParabola(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.PolynomialQuadratic);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
Assert.AreEqual(-0.99999999960388553d, coeffs[0], .000001);
Assert.AreEqual(2.410211171560969E-10d, coeffs[1], .000001);
Assert.AreEqual(99.999999976322613d, coeffs[2], .000001);
}
public void SolveHanningFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualHanning(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Hanning);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
Assert.AreEqual(Math.Round(30.521054724721569d, 7), Math.Round(coeffs[0], 7), .00001);
Assert.AreEqual(Math.Round(37.723968728457208d, 6), Math.Round(coeffs[1], 6), .00001);
Assert.AreEqual(Math.Round(1234.4579999999935d, 7), Math.Round(coeffs[2], 7), .00001);
}
public void SolveQuadratic()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculatedParabola(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.PolynomialQuadratic);
var coeffs = functionSelector.Coefficients;
var showDetails = false;
var worked = EvaluateFunction(x, y, functionSelector, ref coeffs, showDetails);
Assert.AreEqual(-0.99999999959999375d, coeffs[0], .00001);
Assert.AreEqual(2.4338897338076459E-10d, coeffs[1], .00001);
Assert.AreEqual(99.999999976089995d, coeffs[2], .00001);
}
public void SolveQuadratic()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculatedParabola(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.PolynomialQuadratic);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
Assert.AreEqual(-0.99999999959999375d, coeffs[0], .00001);
Assert.AreEqual(2.4338897338076459E-10d, coeffs[1], .00001);
Assert.AreEqual(99.999999976089995d, coeffs[2], .00001);
}
public void SolveGaussian()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualGaussian(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Gaussian);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
//sigma must be positive
Assert.AreEqual(0.50000000014842283d, Math.Abs(coeffs[0]), .00001); //real is 0.5. may return a negative value
Assert.AreEqual(99.999999955476071d, coeffs[1], .00001); //real is 100
Assert.AreEqual(0.99999999999999967d, coeffs[2], .00001); //real is 1
}
public FitReport Fit(IEnumerable <double> x, IEnumerable <double> y, BasisFunctionsEnum basisFunction, ref double[] coeffs)
{
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(basisFunction);
//incase the coefficients input are the wrong dimension
var coeffCount = functionSelector.Coefficients.Count();
if (coeffs.Length != coeffCount)
{
coeffs = functionSelector.Coefficients;
}
var worked = EvaluateFunction(x.ToList(), y.ToList(), functionSelector, ref coeffs);
var results = new FitReportALGLIB(worked, worked.DidConverge);
return(results);
}
public void SolveGaussianFactoryRealProblemData()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualGaussianProblem(), out x, out y);
var functionChoise = BasisFunctionsEnum.Gaussian;
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
var coeffs = functionSelector.Coefficients;
coeffs[0] = 2; //sigma
coeffs[1] = 7375230.5281385286; //height
coeffs[2] = 1080; //xoffset
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
Assert.AreEqual(15.307150768556957d, Math.Abs(coeffs[0]), .01); //real is
Assert.AreEqual(5839780.76391418d, coeffs[1], 100); //real is
Assert.AreEqual(1081.0890598765791d, coeffs[2], .001); //real is
Console.WriteLine("Try New Guess Coeff");
var thisSectionFails = false;
if (thisSectionFails)
{
var functionSelectorPoorChoice = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
var coeffs2 = functionSelectorPoorChoice.Coefficients;
coeffs2[0] = 2; //sigma
coeffs2[1] = 7375230.5281385286; //height
coeffs2[2] = 1102; //xoffset
var report2 = EvaluateFunction(x, y, functionSelectorPoorChoice, out coeffs2);
Assert.AreEqual(15.307150768556957d, Math.Abs(coeffs[0]), .01); //real is
Assert.AreEqual(5839780.76391418d, coeffs[1], 100); //real is
Assert.AreEqual(1081.0890598765791d, coeffs[2], .001); //real is
}
}
public void SolveCubicFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculatedCubic(), out x, out y);
var functionChoise = BasisFunctionsEnum.PolynomialCubic;
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
var coeffs = functionSelector.Coefficients;
var showDetails = false;
var worked = EvaluateFunction(x, y, functionSelector, ref coeffs, showDetails);
Assert.AreEqual(-0.9999999999984106d, coeffs[0], .00001);
Assert.AreEqual(5.0000000000444658d, coeffs[1], .00001);
Assert.AreEqual(99.999999999930722d, coeffs[2], .00001);
Assert.AreEqual(24.999999997435527d, coeffs[3], .00001);
}
public void SolveCubicFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculatedCubic(), out x, out y);
var functionChoise = BasisFunctionsEnum.PolynomialCubic;
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
Assert.AreEqual(-0.9999999999984106d, coeffs[0], .00001);
Assert.AreEqual(5.0000000000444658d, coeffs[1], .00001);
Assert.AreEqual(99.999999999930722d, coeffs[2], .00001);
Assert.AreEqual(24.999999997435527d, coeffs[3], .00001);
}
public void IntegrateLineFunction()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculateLine(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Linear);
var coeffs = functionSelector.Coefficients;
var showDetails = false;
var worked = EvaluateFunction(x, y, functionSelector, ref coeffs, showDetails);
NumericalIntegrationBase integrator = new TrapezoidIntegration();
var area = integrator.Integrate(functionSelector, coeffs, 0, 3, 500);
Console.WriteLine("Area: {0}", area);
Assert.AreEqual(22.5, area, .001);
}
public void SolveCubicWithChebyshevFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculatedParabola(), out x, out y);
var functionChoise = BasisFunctionsEnum.Chebyshev;
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
//Assert.AreEqual(-0.9999999999984106d, coeffs[0]);
//Assert.AreEqual(5.0000000000444658d, coeffs[1]);
//Assert.AreEqual(99.999999999930722d, coeffs[2]);
//Assert.AreEqual(24.999999997435527d, coeffs[3]);
}
/// <summary>
/// Scores two chromatograms using their basis functions.
/// </summary>
/// <param name="profileA">chromatogram A</param>
/// <param name="profileB">chromatogram B</param>
/// <param name="basisFunction">Function used to interpolate</param>
/// <param name="intensityProfile"></param>
/// <returns>R-squared value for a given linear regression between intensity matrix</returns>
public double ScoreChromatogramIntensity(Chromatogram profileA,
Chromatogram profileB,
BasisFunctionBase basisFunction,
ref List <XYData> intensityProfile)
{
if (intensityProfile == null)
{
throw new ArgumentNullException("intensityProfile");
}
var minScan = profileA.FitPoints.Min(x => x.X);
var maxScan = profileA.FitPoints.Max(x => x.X);
minScan = Math.Min(minScan, profileB.FitPoints.Min(x => x.X));
maxScan = Math.Max(maxScan, profileB.FitPoints.Max(x => x.X));
var deltaScan = Math.Abs(maxScan - minScan) / 100;
var scan = minScan;
var pairs = new List <XYData>();
while (scan <= maxScan)
{
var x = basisFunction.Evaluate(profileA.FitCoefficients, scan);
var y = basisFunction.Evaluate(profileB.FitCoefficients, scan);
pairs.Add(new XYData(x, y));
scan += deltaScan;
}
var linearRegression = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Linear);
var solver = new LevenburgMarquadtSolver {
BasisFunction = linearRegression.FunctionDelegate
};
var coeffs = linearRegression.Coefficients;
var report = solver.Solve(pairs, ref coeffs);
return(report.RSquared);
}
public void SolveOrbitrapLorentzianFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualOrbitrap2(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Lorentzian);
var coeffs = functionSelector.Coefficients;
//important guesses
coeffs[0] = 5; //hanningI
coeffs[1] = 80000; //hanningK
coeffs[2] = 1234.388251; //xoffset
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
Assert.AreEqual(0.014591732782157337d, coeffs[0], .001);
Assert.AreEqual(41816.913857810927d, coeffs[1], .001);
Assert.AreEqual(1234.4577771195013d, coeffs[2], .001);
}
public void SolveHanningFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualHanning(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Hanning);
var coeffs = functionSelector.Coefficients;
//important guesses
coeffs[0] = 30; //hanningI
coeffs[1] = 5; //hanningK
coeffs[2] = 1234.388251; //xoffset
var showDetails = false;
var worked = EvaluateFunction(x, y, functionSelector, ref coeffs, showDetails);
Assert.AreEqual(Math.Round(30.521054724721569d, 7), Math.Round(coeffs[0], 7), .00001);
Assert.AreEqual(Math.Round(37.723968728457208d, 6), Math.Round(coeffs[1], 6), .00001);
Assert.AreEqual(Math.Round(1234.4579999999935d, 7), Math.Round(coeffs[2], 7), .00001);
}
public void SolveGaussianFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualGaussian(), out x, out y);
var functionChoise = BasisFunctionsEnum.Gaussian;
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
var coeffs = functionSelector.Coefficients;
coeffs[0] = 6; //sigma
coeffs[1] = 50; //height
coeffs[2] = -1; //xoffset
var showDetails = false;
var worked = EvaluateFunction(x, y, functionSelector, ref coeffs, showDetails);
Assert.AreEqual(0.50000000014842283d, Math.Abs(coeffs[0]), .00001); //real is 0.5. may return a negative value
Assert.AreEqual(99.999999955476071d, coeffs[1], .00001); //real is 100
Assert.AreEqual(0.99999999999999967d, coeffs[2], .00001); //real is 1
}
public void IntegrateLineFunctionTimeTrial()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculateLine(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Linear);
double[] coeffs;
var showDetails = false;
var report = EvaluateFunction(x, y, functionSelector, out coeffs, showDetails);
NumericalIntegrationBase integrator = new TrapezoidIntegration();
Console.WriteLine("");
Console.WriteLine("Samples\tTime(ms)\tArea\tPercentError");
for (var i = 1; i < 10; i++)
{
var averageTimes = new List <double>();
double sum = 0;
var iterations = 1000;
var totalSamples = i * 100;
double area = 0;
for (var j = 0; j < iterations; j++)
{
var start = DateTime.Now;
area = integrator.Integrate(functionSelector, coeffs, 0, 3, totalSamples);
var end = DateTime.Now;
sum += end.Subtract(start).TotalMilliseconds;
}
var percentError = (area - 22.5) / 22.5 * 100;
var averageTime = sum / Convert.ToDouble(iterations);
Console.WriteLine("{0}\t{1}\t{2}\t{3}", totalSamples, averageTime, area, percentError);
}
}
public void SolveChebyshev()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(CalculatedParabola(), out x, out y);
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(BasisFunctionsEnum.Chebyshev);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
// Make sure it converged.
Assert.IsTrue(report.DidConverge);
// Here are the coefficients where this should pass.
Assert.LessOrEqual(Math.Abs(coeffs[0] - -161.49999998947484), .0000001);
Assert.LessOrEqual(Math.Abs(coeffs[1] - -340.99999998132216), .0000001);
Assert.LessOrEqual(Math.Abs(coeffs[2] - -89.749999993541593), .0000001);
Assert.LessOrEqual(Math.Abs(coeffs[3] - 0.50000000335890493), .0000001);
Assert.LessOrEqual(Math.Abs(coeffs[4] - 0.50000000120664689), .0000001);
Assert.LessOrEqual(Math.Abs(coeffs[5] - 0.00000000023672415945361692), .0000001);
}
public void SolveLorentzianFactory()
{
List <double> x;
List <double> y;
ConvertXYDataToArrays(ManualLortentzianA(), out x, out y);
var functionChoise = BasisFunctionsEnum.Lorentzian;
var functionSelector = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
double[] coeffs;
var report = EvaluateFunction(x, y, functionSelector, out coeffs);
Assert.AreEqual(0.50000000000535016d, coeffs[0], .00001); //real is 0.5.
Assert.AreEqual(150.00000000174555d, coeffs[1], .00001); //real is 75
Assert.AreEqual(0.99999999999999312d, coeffs[2], .00001); //real is 1
//using 1 instead of 0.5
//Assert.AreEqual(0.49999999817701907d, coeffs[0]);//real is 0.5.
//Assert.AreEqual(74.99999972887592d, coeffs[1]);//real is 75
//Assert.AreEqual(0.9999999999999587d, coeffs[2]);//real is 1
}
/// <summary>
/// Scores a feature and adjusts its abundance accordingly.
/// </summary>
/// <param name="feature"></param>
/// <returns></returns>
public void ScoreFeature(UMCLight feature)
{
// Get the basis function of interest
var basisFunction = BasisFunctionFactory.BasisFunctionSelector(BasisFunction);
var integrator = NumericalIntegrationFactory.CreateIntegrator(IntegrationType);
// Evaluate every charge state XIC.
foreach (var charge in feature.ChargeStateChromatograms.Keys)
{
var gram = feature.ChargeStateChromatograms[charge];
var totalPoints = gram.Points.Count;
if (totalPoints > 1)
{
// Convert the data types, not sure why this has to be done...
// Should just using the XYData points
var x = new List <double>();
var y = new List <double>();
foreach (var xyData in gram.Points)
{
x.Add(xyData.X);
y.Add(xyData.Y);
}
// First solve for the function
var coefficients = basisFunction.Coefficients;
var solver = new LevenburgMarquadtSolver();
var report = solver.Solve(x, y, ref coefficients);
gram.FitPoints = new List <XYData>();
foreach (var datum in gram.Points)
{
var yValue = basisFunction.Evaluate(coefficients, datum.X);
gram.FitPoints.Add(new XYData(datum.X, yValue));
}
var totalSamples = 4 * Math.Abs(gram.EndScan - gram.StartScan);
// Then integrate the function
// Let's integrate with 4x the number of scans
gram.Area = integrator.Integrate(basisFunction,
coefficients,
Convert.ToDouble(gram.StartScan),
Convert.ToDouble(gram.EndScan),
totalSamples);
}
}
// Then calculate all of the fits for each
foreach (var charge in feature.IsotopeChromatograms.Keys)
{
foreach (var gram in feature.IsotopeChromatograms[charge])
{
var totalPoints = gram.Points.Count;
if (totalPoints > 1)
{
// Convert the data types, not sure why this has to be done...
// Should just using the XYData points
var x = new List <double>();
var y = new List <double>();
foreach (var xyData in gram.Points)
{
x.Add(xyData.X);
y.Add(xyData.Y);
}
// First solve for the function
var coefficients = basisFunction.Coefficients;
var solver = new LevenburgMarquadtSolver();
solver.Solve(x, y, ref coefficients);
gram.FitPoints = new List <XYData>();
foreach (var datum in gram.Points)
{
var yValue = basisFunction.Evaluate(coefficients, datum.X);
gram.FitPoints.Add(new XYData(datum.X, yValue));
}
var totalSamples = 4 * Math.Abs(gram.EndScan - gram.StartScan);
// Then integrate the function
// Let's integrate with 4x the number of scans
gram.Area = integrator.Integrate(basisFunction,
coefficients,
Convert.ToDouble(gram.StartScan),
Convert.ToDouble(gram.EndScan),
totalSamples);
}
}
}
}
public void SolveAsymmetricGaussianFactory(string path, BasisFunctionsEnum functionChoise)
{
var data = ReadXicDatabase(Path.Combine(TestPathSingleton.TestDirectory, path));
var newData = new List <Xic>();
foreach (var xic in data)
{
var basisFunction = BasisFunctionFactory.BasisFunctionSelector(functionChoise);
var coefficients = basisFunction.Coefficients;
var start = xic.x.Min() - .5;
var stop = xic.x.Max() + .5;
var A = xic.y.Max();
A += (A * .05);
var width = Math.Abs(stop - start);
coefficients[0] = start + ((stop - start) / 2);
coefficients[1] = A;
coefficients[2] = width * .5;
coefficients[3] = coefficients[2];
//Console.WriteLine("Xic {0}", xic.id);
//Console.WriteLine();
for (var i = 0; i < xic.x.Count; i++)
{
// Console.WriteLine("{0}\t{1}", xic.x[i], xic.y[i]);
}
SolverReport worked = null;
Console.WriteLine();
var showDetails = false;
try
{
worked = EvaluateFunction(xic.x, xic.y, basisFunction, ref coefficients, showDetails);
}
catch (Exception)
{
continue;
}
// First solve for the function
var solver = new LevenburgMarquadtSolver();
var numberOfSamples = 100;
// Calculate the width an spacing of each of the trapezoids.
var delta = width / Convert.ToDouble(numberOfSamples);
var x = start;
var newXic = new Xic();
newXic.x = new List <double>();
newXic.y = new List <double>();
newXic.charge = xic.charge;
newXic.scoreName = xic.scoreName;
newXic.score = xic.score;
newXic.id = xic.id;
newXic.prevXic = xic;
newXic.report = worked;
newXic.reviewer = xic.reviewer;
// We already evaluated the first point, now for each element within
for (var i = 0; i < numberOfSamples + 1; i++)
{
x += delta;
var y = basisFunction.Evaluate(coefficients, x);
newXic.x.Add(x);
newXic.y.Add(y);
// Console.WriteLine("{0}\t{1}", x, y);
}
//Console.WriteLine();
newData.Add(newXic);
}
var newPath = path.Replace(".xic", functionChoise + "_fit.xic");
using (TextWriter writer = File.CreateText(newPath))
{
foreach (var feature in newData)
{
writer.WriteLine("id\t{0}\tcharge\t{1}", feature.id, feature.charge);
writer.WriteLine("score\t{0}\tscoreName\t{1}", feature.score, feature.scoreName);
writer.WriteLine("reviewer\t{0}", feature.reviewer);
writer.WriteLine("R2\t{0}", feature.report.RSquared);
writer.WriteLine("Rms\t{0}", feature.report.RmsError);
writer.WriteLine("Converged\t{0}", feature.report.DidConverge);
writer.WriteLine("mz\ttime\tintensity");
var prev = feature.prevXic;
for (var i = 0; i < feature.x.Count; i++)
{
var prevTime = "";
var prevInt = "";
if (prev != null && i < prev.x.Count)
{
prevTime = prev.x[i].ToString();
prevInt = prev.y[i].ToString();
}
writer.WriteLine("{0}\t{1}\t{2}\t{3}\t{4}", feature.mz, feature.x[i], feature.y[i], prevTime, prevInt);
}
writer.WriteLine();
}
}
}