bugfix for fit error messages in loop and subtle refactor

libscidavis/src/ExponentialFit.cpp

@@ -100,21 +100,13 @@ void ExponentialFit::storeCustomFitResults(const vector<double> &par)
         d_results[1] = 1.0 / d_results[1];
 }
 
-void ExponentialFit::calculateFitCurveData(const vector<double> &par, double *X, double *Y)
+bool ExponentialFit::calculateFitCurveData(const vector<double> &par, std::vector<double> &X,
+                                           std::vector<double> &Y)
 {
-    if (d_gen_function) {
-        double X0 = d_x[0];
-        double step = (d_x[d_n - 1] - X0) / (d_points - 1);
-        for (int i = 0; i < d_points; i++) {
-            X[i] = X0 + i * step;
-            Y[i] = par[0] * exp(-par[1] * X[i]) + par[2];
-        }
-    } else {
-        for (int i = 0; i < d_points; i++) {
-            X[i] = d_x[i];
-            Y[i] = par[0] * exp(-par[1] * X[i]) + par[2];
-        }
-    }
+    generateX(X);
+    for (int i = 0; i < d_points; i++)
+        Y[i] = par[0] * exp(-par[1] * X[i]) + par[2];
+    return true;
 }
 
 /*****************************************************************************
@@ -175,21 +167,13 @@ void TwoExpFit::storeCustomFitResults(const vector<double> &par)
     d_results[3] = 1.0 / d_results[3];
 }
 
-void TwoExpFit::calculateFitCurveData(const vector<double> &par, double *X, double *Y)
+bool TwoExpFit::calculateFitCurveData(const vector<double> &par, std::vector<double> &X,
+                                      std::vector<double> &Y)
 {
-    if (d_gen_function) {
-        double X0 = d_x[0];
-        double step = (d_x[d_n - 1] - X0) / (d_points - 1);
-        for (int i = 0; i < d_points; i++) {
-            X[i] = X0 + i * step;
-            Y[i] = par[0] * exp(-par[1] * X[i]) + par[2] * exp(-par[3] * X[i]) + par[4];
-        }
-    } else {
-        for (int i = 0; i < d_points; i++) {
-            X[i] = d_x[i];
-            Y[i] = par[0] * exp(-par[1] * X[i]) + par[2] * exp(-par[3] * X[i]) + par[4];
-        }
-    }
+    generateX(X);
+    for (int i = 0; i < d_points; i++)
+        Y[i] = par[0] * exp(-par[1] * X[i]) + par[2] * exp(-par[3] * X[i]) + par[4];
+    return true;
 }
 
 /*****************************************************************************
@@ -254,21 +238,12 @@ void ThreeExpFit::storeCustomFitResults(const vector<double> &par)
     d_results[5] = 1.0 / d_results[5];
 }
 
-void ThreeExpFit::calculateFitCurveData(const vector<double> &par, double *X, double *Y)
+bool ThreeExpFit::calculateFitCurveData(const vector<double> &par, std::vector<double> &X,
+                                        std::vector<double> &Y)
 {
-    if (d_gen_function) {
-        double X0 = d_x[0];
-        double step = (d_x[d_n - 1] - X0) / (d_points - 1);
-        for (int i = 0; i < d_points; i++) {
-            X[i] = X0 + i * step;
-            Y[i] = par[0] * exp(-X[i] * par[1]) + par[2] * exp(-X[i] * par[3])
-                    + par[4] * exp(-X[i] * par[5]) + par[6];
-        }
-    } else {
-        for (int i = 0; i < d_points; i++) {
-            X[i] = d_x[i];
-            Y[i] = par[0] * exp(-X[i] * par[1]) + par[2] * exp(-X[i] * par[3])
-                    + par[4] * exp(-X[i] * par[5]) + par[6];
-        }
-    }
+    generateX(X);
+    for (int i = 0; i < d_points; i++)
+        Y[i] = par[0] * exp(-X[i] * par[1]) + par[2] * exp(-X[i] * par[3])
+                + par[4] * exp(-X[i] * par[5]) + par[6];
+    return true;
 }

libscidavis/src/ExponentialFit.h

@@ -45,7 +45,8 @@ class ExponentialFit : public Fit
 private:
     void init();
     void storeCustomFitResults(const std::vector<double> &) override;
-    void calculateFitCurveData(const std::vector<double> &, double *, double *) override;
+    bool calculateFitCurveData(const std::vector<double> &, std::vector<double> &,
+                               std::vector<double> &) override;
 
     bool is_exp_growth;
 };
@@ -63,7 +64,8 @@ class TwoExpFit : public Fit
 private:
     void init();
     void storeCustomFitResults(const std::vector<double> &) override;
-    void calculateFitCurveData(const std::vector<double> &, double *, double *) override;
+    bool calculateFitCurveData(const std::vector<double> &, std::vector<double> &,
+                               std::vector<double> &) override;
 };
 
 class ThreeExpFit : public Fit
@@ -79,6 +81,7 @@ class ThreeExpFit : public Fit
 private:
     void init();
     void storeCustomFitResults(const std::vector<double> &par) override;
-    void calculateFitCurveData(const std::vector<double> &, double *, double *) override;
+    bool calculateFitCurveData(const std::vector<double> &, std::vector<double> &,
+                               std::vector<double> &) override;
 };
 #endif

libscidavis/src/Fit.cpp

@@ -99,7 +99,9 @@ vector<double> Fit::fitGslMultifit(int &iterations, int &status)
         break;
     }
     gsl_multifit_fdfsolver *s = gsl_multifit_fdfsolver_alloc(T, d_n, d_p);
-    gsl_multifit_fdfsolver_set(s, &f, d_param_init);
+    status = gsl_multifit_fdfsolver_set(s, &f, d_param_init);
+    if (status)
+        return result;
 
     // iterate solver algorithm
     for (iterations = 0; iterations < d_max_iterations; iterations++) {
@@ -496,7 +498,8 @@ void Fit::fit()
     ApplicationWindow *app = (ApplicationWindow *)parent();
     if (app->writeFitResultsToLog)
         app->updateLog(logFitInfo(d_results, iterations, status, d_graph->parentPlotName()));
-
+    disconnect(d_script.get(), SIGNAL(error(const QString &, const QString &, int)), this,
+               SLOT(scriptError(const QString &, const QString &, int)));
     QApplication::restoreOverrideCursor();
 }
 
@@ -512,9 +515,13 @@ int Fit::evaluate_f(const gsl_vector *x, gsl_vector *f)
         d_script->setDouble(gsl_vector_get(x, i), d_param_names[i].toUtf8());
     }
     for (unsigned j = 0; j < d_n; j++) {
-        d_script->setDouble(d_x[j], "x");
+        if (!d_script->setDouble(d_x[j], "x"))
+            return GSL_EINVAL;
         bool success;
-        gsl_vector_set(f, j, (d_script->eval().toDouble(&success) - d_y[j]) / d_y_errors[j]);
+        auto y = d_script->eval();
+        if (y.isNull())
+            return GSL_EINVAL;
+        gsl_vector_set(f, j, (y.toDouble(&success) - d_y[j]) / d_y_errors[j]);
         if (!success)
             return GSL_EINVAL;
     }
@@ -585,27 +592,36 @@ void Fit::generateFitCurve(const vector<double> &par)
     if (!d_gen_function)
         d_points = d_n;
 
-    double *X = new double[d_points];
-    double *Y = new double[d_points];
+    std::vector<double> X(d_points);
+    std::vector<double> Y(d_points);
 
-    calculateFitCurveData(par, X, Y);
+    if (!calculateFitCurveData(par, X, Y)) {
+        QMessageBox::critical(0, tr("Fit failed"), tr("An error occurred during fit!"));
+        return;
+    }
 
     if (d_gen_function) {
         insertFitFunctionCurve(objectName() + tr("Fit"), X, Y);
         d_graph->replot();
-        delete[] X;
-        delete[] Y;
-    } else
-        d_graph->addFitCurve(addResultCurve(X, Y));
+    } else {
+        auto x = new double[d_points];
+        std::copy(X.cbegin(), X.cend(), x);
+        auto y = new double[d_points];
+        std::copy(Y.cbegin(), Y.cend(), y);
+        // according to addFitCurve docstring "..and frees the input data from memory."
+        d_graph->addFitCurve(addResultCurve(x, y));
+    }
 }
 
-void Fit::insertFitFunctionCurve(const QString &name, double *x, double *y, int penWidth)
+void Fit::insertFitFunctionCurve(const QString &name, std::vector<double> &x,
+                                 std::vector<double> &y, int penWidth)
 {
     QString title = d_graph->generateFunctionName(name);
     FunctionCurve *c =
             new FunctionCurve((ApplicationWindow *)parent(), FunctionCurve::Normal, title);
     c->setPen(QPen(d_curveColor, penWidth));
-    c->setData(x, y, d_points);
+    // "Set data by copying x- and y-values from specified memory blocks."
+    c->setData(x.data(), y.data(), d_points);
     c->setRange(d_x[0], d_x[d_n - 1]);
 
     QString formula;
@@ -628,3 +644,15 @@ Fit::~Fit()
 
     gsl_matrix_free(covar);
 }
+
+void Fit::generateX(std::vector<double> &X) const
+{
+    if (d_gen_function) {
+        double X0 = d_x[0];
+        double step = (d_x[d_n - 1] - X0) / (d_points - 1);
+        for (int i = 0; i < d_points; i++)
+            X[i] = X0 + i * step;
+    } else
+        for (int i = 0; i < d_points; i++)
+            X[i] = d_x[i];
+}

libscidavis/src/Fit.h

@@ -122,14 +122,22 @@ protected slots:
     virtual void storeCustomFitResults(const std::vector<double> &par) { d_results = par; }
 
 protected:
+    //! Generates argument values wrt to d_gen_function
+    void generateX(std::vector<double> &X) const;
+
     //! Adds the result curve as a FunctionCurve to the plot, if d_gen_function = true
-    void insertFitFunctionCurve(const QString &name, double *x, double *y, int penWidth = 1);
+    void insertFitFunctionCurve(const QString &name, std::vector<double> &, std::vector<double> &,
+                                int penWidth = 1);
 
     //! Adds the result curve to the plot
     virtual void generateFitCurve(const std::vector<double> &);
 
     //! Calculates the data for the output fit curve and store itin the X an Y vectors
-    virtual void calculateFitCurveData(const std::vector<double> &, double *, double *) { }
+    virtual bool calculateFitCurveData(const std::vector<double> &, std::vector<double> &,
+                                       std::vector<double> &)
+    {
+        return false;
+    }
 
     //! Output string added to the result log
     virtual QString logFitInfo(const std::vector<double> &par, int iterations, int status,

libscidavis/src/FitDialog.cpp

@@ -561,7 +561,7 @@ void FitDialog::saveUserFunction()
     }
     if (editBox->toPlainText().contains(boxName->text())) {
         QMessageBox::critical(this, tr("Input function error"),
-                              tr("You can't define functions recursevely!"));
+                              tr("You can't define functions recursively!"));
         editBox->setFocus();
         return;
     }

libscidavis/src/MultiPeakFit.cpp

@@ -197,7 +197,7 @@ void MultiPeakFit::storeCustomFitResults(const vector<double> &par)
     }
 }
 
-void MultiPeakFit::insertPeakFunctionCurve(double *x, double *y, int peak)
+void MultiPeakFit::insertPeakFunctionCurve(std::vector<double> &x, std::vector<double> &y, int peak)
 {
     QStringList curves = d_graph->curvesList();
     int index = 0;
@@ -210,7 +210,8 @@ void MultiPeakFit::insertPeakFunctionCurve(double *x, double *y, int peak)
     FunctionCurve *c =
             new FunctionCurve((ApplicationWindow *)parent(), FunctionCurve::Normal, title);
     c->setPen(QPen(d_peaks_color, 1));
-    c->setData(x, y, d_points);
+    //"Set data by copying x- and y-values from specified memory blocks."
+    c->setData(x.data(), y.data(), d_points);
     c->setRange(d_x[0], d_x[d_n - 1]);
 
     QString formula;
@@ -240,8 +241,8 @@ void MultiPeakFit::generateFitCurve(const vector<double> &par)
         return;
     }
 
-    double *X = new double[d_points];
-    double *Y = new double[d_points];
+    std::vector<double> X(d_points);
+    std::vector<double> Y(d_points);
     int i, j;
     int peaks_aux = d_peaks;
     if (d_peaks == 1)
@@ -322,7 +323,8 @@ void MultiPeakFit::generateFitCurve(const vector<double> &par)
             c->setPen(QPen(d_curveColor, 2));
         else
             c->setPen(QPen(d_curveColor, 1));
-        c->setData(X, Y, d_points);
+        //"Set data by copying x- and y-values from specified memory blocks."
+        c->setData(X.data(), Y.data(), d_points);
         d_graph->insertPlotItem(c, Graph::Line);
         d_graph->addFitCurve(c);
 
@@ -334,16 +336,15 @@ void MultiPeakFit::generateFitCurve(const vector<double> &par)
                 label = tableName + "_" + tr("peak") + QString::number(i + 1);
                 c = new DataCurve(t, tableName + "_" + columns.at(0)->name(), label);
                 c->setPen(QPen(d_peaks_color, 1));
-                c->setData(X, Y, d_points);
+                //"Set data by copying x- and y-values from specified memory blocks."
+                c->setData(X.data(), Y.data(), d_points);
                 d_graph->insertPlotItem(c, Graph::Line);
                 d_graph->addFitCurve(c);
             }
         }
     }
     d_graph->replot();
 
-    delete[] X;
-    delete[] Y;
     gsl_matrix_free(m);
 }
 
@@ -493,22 +494,14 @@ void GaussAmpFit::init()
     d_formula = "y0+A*exp(-(x-xc)^2/(2*w^2))";
 }
 
-void GaussAmpFit::calculateFitCurveData(const vector<double> &par, double *X, double *Y)
+bool GaussAmpFit::calculateFitCurveData(const vector<double> &par, std::vector<double> &X,
+                                        std::vector<double> &Y)
 {
+    generateX(X);
     double w2 = par[3] * par[3];
-    if (d_gen_function) {
-        double X0 = d_x[0];
-        double step = (d_x[d_n - 1] - X0) / (d_points - 1);
-        for (int i = 0; i < d_points; i++) {
-            X[i] = X0 + i * step;
-            double diff = X[i] - par[2];
-            Y[i] = par[1] * exp(-0.5 * diff * diff / w2) + par[0];
-        }
-    } else {
-        for (int i = 0; i < d_points; i++) {
-            X[i] = d_x[i];
-            double diff = X[i] - par[2];
-            Y[i] = par[1] * exp(-0.5 * diff * diff / w2) + par[0];
-        }
+    for (int i = 0; i < d_points; i++) {
+        double diff = X[i] - par[2];
+        Y[i] = par[1] * exp(-0.5 * diff * diff / w2) + par[0];
     }
+    return true;
 }

libscidavis/src/MultiPeakFit.h

@@ -56,7 +56,7 @@ class MultiPeakFit : public Fit
     void generateFitCurve(const std::vector<double> &) override;
     static QString peakFormula(int peakIndex, PeakProfile profile);
     //! Inserts a peak function curve into the plot
-    void insertPeakFunctionCurve(double *x, double *y, int peak);
+    void insertPeakFunctionCurve(std::vector<double> &x, std::vector<double> &y, int peak);
     void storeCustomFitResults(const std::vector<double> &) override;
 
     //! Used by the GaussFit and LorentzFit derived classes to calculate initial values for the parameters
@@ -117,6 +117,7 @@ class GaussAmpFit : public Fit
 
 private:
     void init();
-    void calculateFitCurveData(const std::vector<double> &, double *, double *) override;
+    bool calculateFitCurveData(const std::vector<double> &, std::vector<double> &,
+                               std::vector<double> &) override;
 };
 #endif

libscidavis/src/NonLinearFit.cpp

@@ -100,24 +100,25 @@ void NonLinearFit::setParametersList(const QStringList &lst)
         d_param_explain << "";
 }
 
-void NonLinearFit::calculateFitCurveData(const vector<double> &par, double *X, double *Y)
+bool NonLinearFit::calculateFitCurveData(const vector<double> &par, std::vector<double> &X,
+                                         std::vector<double> &Y)
 {
     for (unsigned i = 0; i < d_p; i++)
-        d_script->setDouble(par[i], d_param_names[i].toUtf8());
-
-    if (d_gen_function) {
-        double X0 = d_x[0];
-        double step = (d_x[d_n - 1] - X0) / (d_points - 1);
-        for (int i = 0; i < d_points; i++) {
-            X[i] = X0 + i * step;
-            d_script->setDouble(X[i], "x");
-            Y[i] = d_script->eval().toDouble();
-        }
-    } else {
-        for (int i = 0; i < d_points; i++) {
-            X[i] = d_x[i];
-            d_script->setDouble(X[i], "x");
-            Y[i] = d_script->eval().toDouble();
-        }
+        if (!d_script->setDouble(par[i], d_param_names[i].toUtf8()))
+            return false;
+
+    bool ok = false;
+    generateX(X);
+
+    for (int i = 0; i < d_points; i++) {
+        if (!d_script->setDouble(X[i], "x"))
+            return false;
+        auto y = d_script->eval();
+        if (y.isNull())
+            return false;
+        Y[i] = y.toDouble(&ok);
+        if (!ok)
+            return false;
     }
+    return true;
 }