void MultiPeakFit::generateFitCurve()
{
ApplicationWindow *app = (ApplicationWindow *)parent();
if (!d_gen_function)
d_points = d_n;
gsl_matrix * m = gsl_matrix_alloc (d_points, d_peaks);
if (!m){
QMessageBox::warning(app, tr("MantidPlot - Fit Error"), tr("Could not allocate enough memory for the fit curves!"));
return;
}
QVarLengthArray<double> X(d_points), Y(d_points);//double X[d_points], Y[d_points];
int i, j;
int peaks_aux = d_peaks;
if (d_peaks == 1)
peaks_aux--;
if (d_gen_function){
double step = (d_x[d_n-1] - d_x[0])/(d_points-1);
for (i = 0; i<d_points; i++){
double x = d_x[0] + i*step;
X[i] = x;
double yi = 0;
for (j=0; j<d_peaks; j++){
double y = evalPeak(d_results, x, j);
gsl_matrix_set(m, i, j, y + d_results[d_p - 1]);
yi += y;
}
Y[i] = yi + d_results[d_p - 1];//add offset
}
customizeFitResults();
if (d_graphics_display){
if (!d_output_graph)
d_output_graph = createOutputGraph()->activeGraph();
if (d_peaks > 1)
insertFitFunctionCurve(QString(objectName()) + tr("Fit"), X.data(), Y.data(), 2);//insertFitFunctionCurve(QString(objectName()) + tr("Fit"), X, Y, 2);
else
insertFitFunctionCurve(QString(objectName()) + tr("Fit"), X.data(), Y.data());//insertFitFunctionCurve(QString(objectName()) + tr("Fit"), X, Y);
if (generate_peak_curves){
for (i=0; i<peaks_aux; i++){//add the peak curves
for (j=0; j<d_points; j++)
Y[j] = gsl_matrix_get (m, j, i);
insertPeakFunctionCurve(X.data(), Y.data(), i);//insertPeakFunctionCurve(X, Y, i);
}
}
d_output_graph->replot();
}
} else {
QString tableName = app->generateUniqueName(tr("Fit"));
QString dataSet;
if (d_curve)
dataSet = d_curve->title().text();
else
dataSet = d_y_col_name;
QString label = d_explanation + " " + tr("fit of") + " " + dataSet;
d_result_table = app->newHiddenTable(tableName, label, d_points, peaks_aux + 2);
QStringList header = QStringList() << "1";
for (i = 0; i<peaks_aux; i++)
header << tr("peak") + QString::number(i+1);
header << "2";
d_result_table->setHeader(header);
QLocale locale = app->locale();
for (i = 0; i<d_points; i++){
X[i] = d_x[i];
d_result_table->setText(i, 0, locale.toString(X[i], 'e', d_prec));
double yi=0;
for (j=0; j<d_peaks; j++){
double diff = X[i] - d_results[3*j + 1];
double w = d_results[3*j + 2];
double y_aux = 0;
if (d_profile == Gauss)
y_aux += sqrt(M_2_PI)*d_results[3*j]/w*exp(-2*diff*diff/(w*w));
else
y_aux += M_2_PI*d_results[3*j]*w/(4*diff*diff+w*w);
yi += y_aux;
y_aux += d_results[d_p - 1];
d_result_table->setText(i, j+1, locale.toString(y_aux, 'e', d_prec));
gsl_matrix_set(m, i, j, y_aux);
}
Y[i] = yi + d_results[d_p - 1];//add offset
if (d_peaks > 1)
d_result_table->setText(i, d_peaks+1, locale.toString(Y[i], 'e', d_prec));
}
customizeFitResults();
if (d_graphics_display){
if (!d_output_graph)
d_output_graph = createOutputGraph()->activeGraph();
label = tableName + "_2";
DataCurve *c = new DataCurve(d_result_table, tableName + "_1", label);
if (d_peaks > 1)
c->setPen(QPen(ColorBox::color(d_curveColorIndex), 2));
else
c->setPen(QPen(ColorBox::color(d_curveColorIndex), 1));
c->setData(X.data(), Y.data(), d_points);//c->setData(X, Y, d_points);
d_output_graph->insertPlotItem(c, Graph::Line);
d_output_graph->addFitCurve(c);
if (generate_peak_curves){
for (i=0; i<peaks_aux; i++){//add the peak curves
for (j=0; j<d_points; j++)
Y[j] = gsl_matrix_get (m, j, i);
label = tableName + "_" + tr("peak") + QString::number(i+1);
c = new DataCurve(d_result_table, tableName + "_1", label);
c->setPen(QPen(ColorBox::color(d_peaks_color), 1));
c->setData(X.data(), Y.data(), d_points);//c->setData(X, Y, d_points);
d_output_graph->insertPlotItem(c, Graph::Line);
d_output_graph->addFitCurve(c);
}
}
d_output_graph->replot();
}
}
gsl_matrix_free(m);
}
void MultiPeakFit::generateFitCurve()
{
ApplicationWindow *app = (ApplicationWindow *)parent();
if (!d_gen_function)
d_points = d_n;
int i, j;
int peaks_aux = d_peaks;
if (d_peaks == 1)
peaks_aux--;
if (d_gen_function){
customizeFitResults();
if (d_graphics_display){
if (!d_output_graph)
createOutputGraph();
if (d_peaks > 1)
insertFitFunctionCurve(QString(objectName()) + tr("Fit"), 2);
else
insertFitFunctionCurve(QString(objectName()) + tr("Fit"));
if (generate_peak_curves){
for (i = 0; i < peaks_aux; i++)//add the peak curves
insertPeakFunctionCurve(i);
}
d_output_graph->replot();
}
} else {
gsl_matrix * m = gsl_matrix_alloc (d_points, d_peaks);
if (!m){
QMessageBox::warning(app, tr("QtiPlot - Fit Error"),
tr("Could not allocate enough memory for the fit curves!"));
return;
}
double *X = (double *)malloc(d_points*sizeof(double));
if (!X){
memoryErrorMessage();
return;
}
double *Y = (double *)malloc(d_points*sizeof(double));
if (!Y){
memoryErrorMessage();
free(X);
return;
}
QString tableName = app->generateUniqueName(tr("Fit"));
QString dataSet;
if (d_curve)
dataSet = d_curve->title().text();
else
dataSet = d_y_col_name;
QString label = d_explanation + " " + tr("fit of") + " " + dataSet;
d_result_table = app->newHiddenTable(tableName, label, d_points, peaks_aux + 2);
QStringList header = QStringList() << "1";
for (i = 0; i<peaks_aux; i++)
header << tr("peak") + QString::number(i+1);
header << "2";
d_result_table->setHeader(header);
QLocale locale = app->locale();
for (i = 0; i<d_points; i++){
X[i] = d_x[i];
d_result_table->setText(i, 0, locale.toString(X[i], 'e', d_prec));
double yi=0;
for (j=0; j<d_peaks; j++){
double diff = X[i] - d_results[3*j + 1];
double w = d_results[3*j + 2];
double y_aux = 0;
if (d_profile == Gauss)
y_aux += sqrt(M_2_PI)*d_results[3*j]/w*exp(-2*diff*diff/(w*w));
else
y_aux += M_2_PI*d_results[3*j]*w/(4*diff*diff+w*w);
yi += y_aux;
y_aux += d_results[d_p - 1];
d_result_table->setText(i, j+1, locale.toString(y_aux, 'e', d_prec));
gsl_matrix_set(m, i, j, y_aux);
}
Y[i] = yi + d_results[d_p - 1];//add offset
if (d_peaks > 1)
d_result_table->setText(i, d_peaks+1, locale.toString(Y[i], 'e', d_prec));
}
customizeFitResults();
if (d_graphics_display){
if (!d_output_graph)
createOutputGraph();
label = tableName + "_2";
DataCurve *c = new DataCurve(d_result_table, tableName + "_1", label);
if (d_curve){
c->setCurveType(d_curve->curveType());
c->setAxis(d_curve->xAxis(), d_curve->yAxis());
}
if (d_peaks > 1)
c->setPen(QPen(d_curveColor, 2));
else
c->setPen(QPen(d_curveColor, 1));
if (c->curveType() == QwtPlotCurve::Xfy)
c->setData(Y, X, d_points);
else
c->setData(X, Y, d_points);
d_output_graph->insertPlotItem(c, Graph::Line);
d_output_graph->addFitCurve(c);
if (generate_peak_curves){
for (i=0; i<peaks_aux; i++){//add the peak curves
for (j=0; j<d_points; j++)
Y[j] = gsl_matrix_get (m, j, i);
label = tableName + "_" + tr("peak") + QString::number(i+1);
c = new DataCurve(d_result_table, tableName + "_1", label);
c->setPen(QPen(d_peaks_color, 1));
if (d_curve){
c->setCurveType(d_curve->curveType());
c->setAxis(d_curve->xAxis(), d_curve->yAxis());
}
if (c->curveType() == QwtPlotCurve::Xfy)
c->setData(Y, X, d_points);
else
c->setData(X, Y, d_points);
d_output_graph->insertPlotItem(c, Graph::Line);
d_output_graph->addFitCurve(c);
}
}
d_output_graph->replot();
}
gsl_matrix_free(m);
free(X);
free(Y);
}
}
