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/* TRANSLATOR BALL::QSAR
Necessary for lupdate.
*/
#include <modelConfigurationDialog.h>
#include <BALL/QSAR/exception.h>
#include <exception.h>
#include <BALL/MATHS/parsedFunction.h>
#include <BALL/VIEW/KERNEL/iconLoader.h>
#include <QtGui/QLabel>
#include <QtGui/QGroupBox>
#include <QtGui/QComboBox>
#include <QtGui/QHBoxLayout>
#include <QtGui/QVBoxLayout>
#include <QtGui/QLineEdit>
#include <iostream>
using namespace BALL::QSAR;
using namespace BALL::Exception;
using namespace BALL::QSAR::Exception;
namespace BALL
{
namespace VIEW
{
ModelConfigurationDialog::ModelConfigurationDialog(ModelItem* modelitem, InputDataItem* input, MainWindow* parent):
parent(parent),
model_item_(modelitem),
input_(input),
param1_is_set_(false),
param2_is_set_(false)
{
entry_ = model_item_->getRegistryEntry();
entryHasKernel = entry_->kernel;
entryHasParameters = entry_->parameterNames.size() > 0;
isOptimizable = entry_->optimizableParameters.size() > 0;
buttons_ = new QDialogButtonBox(QDialogButtonBox::Cancel,Qt::Horizontal, this);
okButton_ = new QPushButton("Ok", this);
buttons_->addButton(okButton_, QDialogButtonBox::AcceptRole);
QHBoxLayout *buttonsLayout = new QHBoxLayout();
buttonsLayout->addWidget(buttons_);
connect(buttons_, SIGNAL(rejected()), this, SLOT(reject()));
connect(okButton_, SIGNAL(clicked()), this, SLOT(createModel()));
QVBoxLayout *mainLayout = new QVBoxLayout;
mainLayout->addSpacing(12);
contentsWidget = new QListWidget(this);
contentsWidget->setViewMode(QListView::IconMode);
contentsWidget->setIconSize(QSize(55, 55));
contentsWidget->setMovement(QListView::Static);
contentsWidget->setMinimumWidth(135);
contentsWidget->setMaximumWidth(135);
contentsWidget->setSpacing(1);
pagesWidget = new QStackedWidget(this);
optimizePage_ = NULL;
if (entryHasParameters)
{
modelPage_ = new ModelParameterPage(this);
pagesWidget->addWidget(modelPage_);
}
if(entryHasKernel)
{
kernelPage_ = new KernelParameterPage(this);
pagesWidget->addWidget(kernelPage_);
}
if(isOptimizable || entryHasKernel)
{
optimizePage_ = new OptimizePage(this);
pagesWidget->addWidget(optimizePage_);
}
connectionsPage_ = NULL; //new ConnectionsPage(this);
//pagesWidget->addWidget(connectionsPage_);
createIcons();
contentsWidget->setCurrentRow(0);
QHBoxLayout *horizontalLayout = new QHBoxLayout();
horizontalLayout->addWidget(contentsWidget);
horizontalLayout->addWidget(pagesWidget, 1);
mainLayout->addLayout(horizontalLayout);
mainLayout->addLayout(buttonsLayout);
setLayout(mainLayout);
std::string ab_name = entry_->name_abreviation;
std::string name = entry_->name;
this->setWindowTitle("Model Properties: " + QString(name.c_str()) + " (" + QString(ab_name.c_str()) + ") ");
}
ModelConfigurationDialog::ModelConfigurationDialog(ModelItem* modelitem, MainWindow* parent):
parent(parent),
okButton_(NULL),
model_item_(modelitem),
input_(NULL),
param1_is_set_(false),
param2_is_set_(false)
{
entry_ = model_item_->getRegistryEntry();
entryHasKernel = entry_->kernel;
entryHasParameters = entry_->parameterNames.size() > 0;
isOptimizable = entry_->optimizableParameters.size() > 0;
///create button box and connect the buttons
buttons_ = new QDialogButtonBox(QDialogButtonBox::Ok, Qt::Horizontal, this);
QHBoxLayout *buttonsLayout = new QHBoxLayout();
buttonsLayout->addWidget(buttons_);
connect(buttons_, SIGNAL(accepted()), this, SLOT(accept()));
QVBoxLayout *mainLayout = new QVBoxLayout();
// mainLayout->addSpacing(12);
contentsWidget = new QListWidget(this);
contentsWidget->setViewMode(QListView::IconMode);
contentsWidget->setIconSize(QSize(55, 55));
contentsWidget->setMovement(QListView::Static);
contentsWidget->setMinimumWidth(135);
contentsWidget->setMaximumWidth(135);
contentsWidget->setSpacing(1);
contentsWidget->setFlow(QListView::TopToBottom);
contentsWidget->setWrapping(false);
///create widget that displays the pages and add the property page that is needed in this case
pagesWidget = new QStackedWidget(this);
propertyPage_ = new ModelPropertiesPage(this);
pagesWidget->addWidget(propertyPage_);
dataPage_ = new DataPage(this);
pagesWidget->addWidget(dataPage_);
connectionsPage_ = NULL ;//new ConnectionsPage(this);
//pagesWidget->addWidget(connectionsPage_);
optimizePage_ = 0;
kernelPage_ = 0;
modelPage_ = 0;
contentsWidget->setCurrentRow(0);
QHBoxLayout *horizontalLayout = new QHBoxLayout();
horizontalLayout->addWidget(contentsWidget);
horizontalLayout->addWidget(pagesWidget, 1);
mainLayout->addLayout(horizontalLayout);
mainLayout->addLayout(buttonsLayout);
setLayout(mainLayout);
///set window title
std::string ab_name = entry_->name_abreviation;
std::string name = entry_->name;
this->setWindowTitle("Model Properties: " + QString(name.c_str()) + " (" + QString(ab_name.c_str()) + ") ");
///add button for this page to the ListWidget
QListWidgetItem *propertyButton = new QListWidgetItem(contentsWidget);
propertyButton->setIcon(QIcon(IconLoader::instance().getIcon("actions/modelproperties")));
propertyButton->setText(tr("Model Properties"));
propertyButton->setTextAlignment(Qt::AlignHCenter);
propertyButton->setFlags(Qt::ItemIsSelectable | Qt::ItemIsEnabled);
QListWidgetItem *dataButton = new QListWidgetItem(contentsWidget);
dataButton->setIcon(QIcon(IconLoader::instance().getIcon("actions/sdf_icon")));
dataButton->setText(tr("Descriptors"));
dataButton->setTextAlignment(Qt::AlignHCenter);
dataButton->setFlags(Qt::ItemIsSelectable | Qt::ItemIsEnabled);
// QListWidgetItem *connectionsButton = new QListWidgetItem(contentsWidget);
// connectionsButton->setIcon(QIcon("./images/connections"));
// connectionsButton->setText(tr("Edit Connections"));
// connectionsButton->setTextAlignment(Qt::AlignHCenter);
// connectionsButton->setFlags(Qt::ItemIsSelectable | Qt::ItemIsEnabled);
connect(contentsWidget, SIGNAL(currentItemChanged(QListWidgetItem *, QListWidgetItem *)),this, SLOT(changePage(QListWidgetItem *, QListWidgetItem*)));
}
ModelConfigurationDialog::ModelConfigurationDialog():
contentsWidget(NULL),
pagesWidget(NULL),
model_item_(NULL),
input_(NULL),
entry_(NULL),
modelPage_(NULL),
kernelPage_(NULL),
optimizePage_(NULL),
connectionsPage_(NULL)
{
}
///destructor
ModelConfigurationDialog::~ModelConfigurationDialog()
{
delete okButton_;
delete buttons_;
delete modelPage_;
delete kernelPage_;
delete optimizePage_;
delete propertyPage_;
delete connectionsPage_;
delete dataPage_;
delete contentsWidget;
delete pagesWidget;
}
///function for setting up the icon box to the left of the dialog
void ModelConfigurationDialog::createIcons()
{
///add button for model parameter page
if (entryHasParameters)
{
QListWidgetItem* modelParamButton = new QListWidgetItem(contentsWidget);
modelParamButton->setIcon(IconLoader::instance().getIcon("actions/modelparameters"));
modelParamButton->setText(tr("Model Parameters"));
modelParamButton->setTextAlignment(Qt::AlignHCenter);
modelParamButton->setFlags(Qt::ItemIsSelectable | Qt::ItemIsEnabled);
}
///add button for kernel parameter page
if(entryHasKernel)
{
QListWidgetItem* kernelParamButton = new QListWidgetItem(contentsWidget);
kernelParamButton->setIcon(IconLoader::instance().getIcon("actions/kernelparameters"));
kernelParamButton->setText(tr("Kernel Parameters"));
kernelParamButton->setTextAlignment(Qt::AlignHCenter);
kernelParamButton->setFlags(Qt::ItemIsSelectable | Qt::ItemIsEnabled);
}
///add button for optimize page
if(isOptimizable || entryHasKernel)
{
QListWidgetItem* optimizeButton = new QListWidgetItem(contentsWidget);
optimizeButton->setIcon(IconLoader::instance().getIcon("actions/modeloptimization"));
optimizeButton->setText(tr("Optimize Parameters"));
optimizeButton->setTextAlignment(Qt::AlignHCenter);
optimizeButton->setFlags(Qt::ItemIsSelectable | Qt::ItemIsEnabled);
}
// QListWidgetItem* connectionsButton = new QListWidgetItem(contentsWidget);
// connectionsButton->setIcon(QIcon("./images/connections"));
// connectionsButton->setText(tr("Edit Connections"));
// connectionsButton->setTextAlignment(Qt::AlignHCenter);
// connectionsButton->setFlags(Qt::ItemIsSelectable | Qt::ItemIsEnabled);
///allow changing of pages by clicking on the corresponding buttons
connect(contentsWidget, SIGNAL(currentItemChanged(QListWidgetItem*, QListWidgetItem*)),this, SLOT(changePage(QListWidgetItem*, QListWidgetItem*)));
}
///function for changing the dialog pages by clicking on the corresponding icon in the icon box
void ModelConfigurationDialog::changePage(QListWidgetItem* current, QListWidgetItem* previous)
{
if (!current)
{
current = previous;
}
pagesWidget->setCurrentIndex(contentsWidget->row(current));
if (pagesWidget->currentWidget() == propertyPage_)
{
return;
}
}
///function for reading the model parameters from the model parameter page
void ModelConfigurationDialog::applyModelParameters()
{
///read in parameters from the model parameter page
model_item_->model_parameters.clear();
bool ok;
double num = 0.;
for (unsigned int i=0; i < modelPage_->edits_.size(); i++)
{
num = modelPage_->edits_[i]->text().toDouble(&ok);
if (ok)
{
model_item_->model_parameters.push_back(num);
}
else
{
QMessageBox::about(this, tr("Error"),tr("Invalid model parameter"));
modelPage_->edits_[i]->setText("Invalid model parameter");
}
}
}
///function for reading the kernel parameters from the kernel parameter page
void ModelConfigurationDialog::applyKernelParameters()
{
switch (kernelPage_->kernel_combo_->currentIndex())
{
case 0:
model_item_->kernel_function_type = 1;
break;
case 1:
model_item_->kernel_function_type = 2;
break;
case 2:
model_item_->kernel_function_type = 3;
break;
case 3:
model_item_->kernel_function_type = 4;
break;
}
bool ok;
double num = 0.;
/// read in kernel parameter 1, which is needed for all kernel functions except the individual kernel function
if (model_item_->kernel_function_type != 4)
{
num = kernelPage_->kernel_param_edit1_->text().toDouble(&ok);
if (ok)
{
model_item_->kernel_parameter1 = num;
param1_is_set_ = true;
}
else
{
QMessageBox::about(this, tr("Error"),tr("Invalid kernel parameter"));
kernelPage_->kernel_param_edit1_->setText("Invalid Parameter");
param1_is_set_ = false;
}
///read in kernel parameter 2, needed for sigmoid kernel
if (model_item_->kernel_function_type == 3)
{
ok = false;
num = kernelPage_->kernel_param_edit2_->text().toDouble(&ok);
if (ok)
{
model_item_->kernel_parameter2 = num;
param2_is_set_ = true;
}
else
{
QMessageBox::about(this, tr("Error"),tr("Invalid kernel parameter"));
kernelPage_->kernel_param_edit2_->setText("Invalid Parameter");
param2_is_set_ = false;
}
}
return;
}
///read in strings for individual kernel
else if (model_item_->kernel_function_type == 4)
{ String string1 = String(kernelPage_->kernel_string_edit1_->text().toStdString());
String string2 = String(kernelPage_->kernel_string_edit2_->text().toStdString());
if(evaluateIndividualKernelFunction(string1) && evaluateIndividualKernelFunction(string2))
{
individual_kernel_string1_ = kernelPage_->kernel_string_edit1_->text().toStdString();
individual_kernel_string2_ = kernelPage_->kernel_string_edit2_->text().toStdString();
}
else
{
QMessageBox::about(this, tr("Error"),tr("Invalid kernel string(s)"));
}
}
}
///function for reading in the optimization parameters for both model and kernel parameters
void ModelConfigurationDialog::applyOptimizedParameters()
{
bool ok = false;
// check whether user wants the current model to be optimized.
if(optimizePage_!=NULL && !optimizePage_->enable_checkbox->isChecked())
{
model_item_->optimize_model_parameters=false;
model_item_->optimize_kernel_parameters=false;
return;
}
if(isOptimizable || entryHasKernel)
{
int k = optimizePage_->k_edit_->text().toInt(&ok);
if (ok)
{
model_item_->k_fold = k;
if(isOptimizable) model_item_->optimize_model_parameters = true;
else model_item_->optimize_model_parameters=false;
}
}
///if kernel parameters are optimizable
if(entryHasKernel)
{
///read in step width
ok = false;
double tmp1 = optimizePage_->search_edit2_->text().toDouble(&ok);
if (ok)
{
model_item_->grid_search_stepwidth = tmp1;
model_item_->optimize_kernel_parameters = true;
}
else
{
model_item_->optimize_kernel_parameters = false;
}
///read in number of steps
ok = false;
int tmp2 = optimizePage_->search_edit1_->text().toInt(&ok);
if (ok)
{
model_item_->grid_search_steps = tmp2;
}
else
{
model_item_->optimize_kernel_parameters = false;
}
///read in number of recursions
ok = false;
int tmp3 = optimizePage_->search_edit3_->text().toInt(&ok);
if (ok)
{
model_item_->grid_search_recursions = tmp3;
}
else
{
model_item_->optimize_kernel_parameters = false;
}
// //read in start value for parameter 1
// ok = false;
// double tmp5 = optimizePage_->parameter1_edit_->text().toDouble(&ok);
// if (ok)
// {
// parameter1_start_ = tmp5;
// }
// else
// {
// model_item_->optimize_kernel_parameters = false;
// }
//
// //read in start value for parameter 2
// ok = false;
// double tmp6 = optimizePage_->parameter2_edit_->text().toDouble(&ok);
// if (ok)
// {
// parameter2_start_ = tmp6;
// }
// else
// {
// model_item_->optimize_kernel_parameters = false;
// }
}
else
{
model_item_->optimize_kernel_parameters = false;
}
}
///function for creating a model item with the given parameters
void ModelConfigurationDialog::createModel()
{
try
{
///if kernel model
if (entryHasKernel)
{
///read in kernel parameters
applyKernelParameters();
///if kernel is not individual, create the model with the input file, the specified function type and the parameter(s)
if (model_item_->kernel_function_type < 4)
{
///seems a bit odd, but its necessary
if (param1_is_set_)
{
if (model_item_->kernel_function_type !=3) // for kernels that use only 1 parameter
{
model_item_ = model_item_->createModel(input_,model_item_->kernel_function_type, model_item_->kernel_parameter1, model_item_->kernel_parameter2);
}
else //sigmoid kernel
{
if (param2_is_set_) //ensures that both parameters are set
{
model_item_ = model_item_->createModel(input_ , model_item_->kernel_function_type, model_item_->kernel_parameter1, model_item_->kernel_parameter2);
}
}
}
else //do nothing, because there are no kernel parameters given
{
throw KernelParameterError(__FILE__,__LINE__, "Parameter 1 not set");
}
}
///if kernel is individual, create the model with the input and the two kernel strings
else if (model_item_->kernel_function_type == 4)
{
model_item_ = model_item_->createModel(input_,KernelString1(), KernelString2());
}
}
///if model without kernel
else
{
///create model item with the given input
model_item_ = model_item_->createModel(input_);
}
/// look, if the user wants optimization of the model
applyOptimizedParameters();
if (model_item_ != NULL && model_item_->model() != NULL)
{
///is model has parameters
if(entryHasParameters)
{
///read in parameters
applyModelParameters();
///set the parameters
model_item_->model()->setParameters(model_item_->model_parameters);
}
}
}
///if creation fails
catch(ModelParameterError)
{
QMessageBox::warning(this, tr("Error"),tr("Invalid number of model parameters"));
}
catch(KernelParameterError)
{
QMessageBox::warning(this, tr("Error"),tr("Invalid number of kernel parameters"));
}
catch(...)
{
QMessageBox::warning(this, tr("Error"),tr("Model creation failed"));
}
accept(); // close dialog
}
ModelItem* ModelConfigurationDialog::modelItem()
{
return model_item_;
}
std::string ModelConfigurationDialog::KernelString1()
{
return individual_kernel_string1_;
}
std::string ModelConfigurationDialog::KernelString2()
{
return individual_kernel_string2_;
}
RegistryEntry* ModelConfigurationDialog::entry()
{
return entry_;
}
bool ModelConfigurationDialog::evaluateIndividualKernelFunction(String function)
{
try
{
ParsedFunction<float> parsed_function(function);
}
catch(ParseError)
{
return 0;
}
return 1;
}
QString ModelConfigurationDialog::defaultValueToQString(double& value, int precision)
{
std::ostringstream stream;
stream.precision(precision);
stream << value;
QString text(stream.str().c_str());
return text;
}
QString ModelConfigurationDialog::defaultValueToQString(int& value)
{
std::ostringstream stream;
stream.precision(0);
stream << value;
QString text(stream.str().c_str());
return text;
}
}
}
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