Esempio n. 1
0
 public FitReportALGLIB(SolverReport report, bool didConverge)
 {
     AverageError     = report.AverageError;
     DidConverge      = didConverge;
     IterationCount   = report.IterationCount;
     MaxError         = report.MaxError;
     PerPointNoise    = report.PerPointNoise;
     RmsError         = report.RmsError;
     RSquared         = report.RSquared;
     WeightedRmsError = report.WeightedRmsError;
 }
Esempio n. 2
0
        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();
                }
            }
        }