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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/VIEW/DIALOGS/minimizationDialog.h>
#include <BALL/VIEW/DIALOGS/amberConfigurationDialog.h>
#include <BALL/VIEW/DIALOGS/charmmConfigurationDialog.h>
#include <BALL/VIEW/DIALOGS/MMFF94ConfigurationDialog.h>
#include <BALL/VIEW/KERNEL/common.h>
#include <BALL/SYSTEM/path.h>
#include <QtWidgets/QFileDialog>
#include <QtWidgets/QLineEdit>
#include <QtWidgets/QMessageBox>
namespace BALL
{
namespace VIEW
{
MinimizationDialog::MinimizationDialog(QWidget* parent, const char* name)
: QDialog(parent),
Ui_MinimizationDialogData(),
PreferencesEntry(),
amber_dialog_(0),
charmm_dialog_(0),
mmff_dialog_(0)
{
setupUi(this);
setObjectName(name);
setINIFileSectionName("MINIMIZATION");
registerWidgets_();
// signals and slots connections
connect( start_button, SIGNAL( clicked() ), this, SLOT( accept() ) );
connect( cancel_button, SIGNAL( clicked() ), this, SLOT( reject() ) );
connect( advanced_button, SIGNAL( clicked() ), this, SLOT( advancedOptions() ) );
}
MinimizationDialog::~MinimizationDialog()
{
}
Size MinimizationDialog::getMaxIterations() const
{
try
{
return (Size)ascii(max_iterations_lineedit->text()).toUnsignedInt();
}
catch(...)
{
Log.error() << (String)tr("Invalid max iterations!") << std::endl;
return 0;
}
}
void MinimizationDialog::setMaxIterations(Size n)
{
max_iterations_lineedit->setText(QString(String(n).c_str()));
}
Size MinimizationDialog::getRefresh() const
{
try
{
return (Size)ascii(refresh_iterations_lineedit->text()).toUnsignedInt();
}
catch(...)
{
Log.error() << (String)tr("Invalid refresh iterations!") << std::endl;
return 0;
}
}
void MinimizationDialog::setRefresh(Size n)
{
refresh_iterations_lineedit->setText(QString(String(n).c_str()));
}
double MinimizationDialog::getMaxGradient() const
{
try
{
return (double)ascii(max_grad_lineedit->text()).toFloat();
}
catch(...)
{
Log.error() << (String)tr("Invalid max gradient!") << std::endl;
return 0;
}
}
void MinimizationDialog::setMaxGradient(double max_gradient)
{
max_grad_lineedit->setText(QString(String(max_gradient).c_str()));
}
double MinimizationDialog::getEnergyDifference() const
{
try
{
return (double)ascii(energy_difference_lineedit->text()).toFloat();
}
catch(...)
{
Log.error() << (String)tr("Invalid Energy Difference!") << std::endl;
return 0;
}
}
void MinimizationDialog::setEnergyDifference(double energy_difference)
{
energy_difference_lineedit->setText(QString(String(energy_difference).c_str()));
}
bool MinimizationDialog::getUseStrangLBFGS() const
{
return SLBFGS_button->isChecked();
}
void MinimizationDialog::setUseStrangLBFGS(bool use_LBFGS)
{
SLBFGS_button->setChecked(use_LBFGS);
}
bool MinimizationDialog::getUseShiftedLVMM() const
{
return SLVMM_button->isChecked();
}
void MinimizationDialog::setUseShiftedLVMM(bool use_shifted)
{
SLVMM_button->setChecked(use_shifted);
}
bool MinimizationDialog::getUseConjugateGradient() const
{
return conjugate_button->isChecked();
}
void MinimizationDialog::setUseConjugateGradient(bool use_CG)
{
conjugate_button->setChecked(use_CG);
}
void MinimizationDialog::advancedOptions()
{
if (useAmberRadioButton->isChecked())
{
if (amber_dialog_ != 0) amber_dialog_->exec();
}
else if (useCharmmRadioButton->isChecked())
{
if (charmm_dialog_ != 0) charmm_dialog_->exec();
}
else if (useMMFF94RadioButton->isChecked())
{
if (mmff_dialog_ != 0) mmff_dialog_->exec();
}
}
void MinimizationDialog::setAmberDialog(AmberConfigurationDialog* dialog)
{
amber_dialog_ = dialog;
}
void MinimizationDialog::setCharmmDialog(CharmmConfigurationDialog* dialog)
{
charmm_dialog_ = dialog;
}
void MinimizationDialog::setMMFF94Dialog(MMFF94ConfigurationDialog* dialog)
{
mmff_dialog_ = dialog;
}
void MinimizationDialog::selectForceField(Position nr)
{
if (nr == 0) useAmberRadioButton->setChecked(true);
else if (nr == 1) useCharmmRadioButton->setChecked(true);
else if (nr == 2) useMMFF94RadioButton->setChecked(true);
else
{
BALLVIEW_DEBUG
}
}
Position MinimizationDialog::selectedForceField() const
{
if (useAmberRadioButton->isChecked()) return 0;
else if (useCharmmRadioButton->isChecked()) return 1;
else if (useMMFF94RadioButton->isChecked()) return 2;
return 0;
}
void MinimizationDialog::accept()
{
QString error;
if (getMaxGradient() == 0)
{
error = tr("maximum gradient.");
}
if(getEnergyDifference() == 0.0)
{
error = tr("energy difference.");
}
if (error == "")
{
QDialog::accept();
return;
}
QMessageBox::critical(this, tr("Invalid values"), tr("Please apply correct settings") + " (> 0) " + tr("for the") + " " + error,
QMessageBox::Ok| QMessageBox::Default);
}
} // namespace VIEW
} //namespace BALL
|
