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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
#include <BALL/VIEW/DIALOGS/generateCrystalDialog.h>
#include <BALL/VIEW/KERNEL/mainControl.h>
#include <BALL/FORMAT/parameters.h>
#include <BALL/SYSTEM/path.h>
#include <BALL/VIEW/KERNEL/mainControl.h>
#include <BALL/VIEW/KERNEL/threads.h>
#include <BALL/XRAY/crystalInfo.h>
#include <QComboBox>
namespace BALL
{
namespace VIEW
{
GenerateCrystalDialog::GenerateCrystalDialog(QWidget* parent, const char* name, bool, Qt::WindowFlags fl)
: QDialog(parent, fl),
Ui_GenerateCrystalDialogData(),
ModularWidget(name),
//generator_(0),
generator_(new CrystalGenerator()),
//sg_list(0),
//sg_entry(0),
system_(0)
{
#ifdef BALL_VIEW_DEBUG
Log.error() << "new GenerateCrystalDialog" << this << std::endl;
#endif
setupUi(this);
setObjectName(name);
initSpaceGroupList();
// register the widget with the MainControl
ModularWidget::registerWidget(this);
hide();
//signals and slot connections
connect( buttonBox, SIGNAL( accepted() ), this, SLOT ( slotOk() ));
connect( buttonBox, SIGNAL( rejected() ), this, SLOT ( slotCancel() ));
}
GenerateCrystalDialog::~GenerateCrystalDialog()
{
#ifdef BALL_VIEW_DEBUG
Log.info() << "Destructing object " << this << " of class GenerateCrystalDialog" << std::endl;
#endif
}
bool GenerateCrystalDialog::initSpaceGroupList()
{
if (generator_)
{
Path path;
String filename = generator_->getSpaceGroupFilename();
String filepath = path.find(filename);
if (filepath == "")
{
throw Exception::FileNotFound(__FILE__, __LINE__, filename);
}
Parameters* param = new Parameters(filepath);
if (!param->isValid()) return false;
sg_list_.extractSection(*param, "SpacegroupList");
if (!sg_list_.isValid()) return false;
delete param;
space_group_combobox->clear();
for (Position i = 0; i < sg_list_.getNumberOfKeys(); i++)
{
space_group_combobox->addItem(QString(sg_list_.getValue(i,0).c_str()));
}
if (space_group_combobox->count() != sg_list_.getNumberOfKeys())
{
space_group_combobox->clear();
};
return true;
}
return false;
}
void GenerateCrystalDialog::slotOk()
{
generate();
}
void GenerateCrystalDialog::slotCancel()
{
}
bool GenerateCrystalDialog::generate()
{
if (system_ == 0) system_ = getMainControl()->getSelectedSystem();
if (system_ == 0)
{
Log.error() << "No system given! Aborting..." << std::endl;
return false;
}
if (!lockComposites())
{
setStatusbarText(tr("Can not generate a crystal packing, since I can not lock the molecular data. Is a simulation running?"), true);
return false;
}
generate_();
system_ = 0;
unlockComposites();
return true;
}
void GenerateCrystalDialog::generate_()
{
generator_->setSystem(system_);
boost::shared_ptr<CrystalInfo> ci_ptr;
if (crystalinfo_checkbox->isChecked())
{
ci_ptr = boost::dynamic_pointer_cast<CrystalInfo>(system_->getAtomContainer(0)->getProperty("CRYSTALINFO").getSmartObject());
}
else
{
boost::shared_ptr<CrystalInfo> tmp_ptr(new CrystalInfo());
ci_ptr = tmp_ptr;
ci_ptr->setSpaceGroup(space_group_combobox->currentText().toStdString());
ci_ptr->setCellEdgeLengthA(axis_x_spinbox->value());
ci_ptr->setCellEdgeLengthB(axis_y_spinbox->value());
ci_ptr->setCellEdgeLengthC(axis_z_spinbox->value());
}
generator_->setCrystalInfo(ci_ptr);
System* output = 0;
if (generatePacking->isChecked())
{
std::list<System*> crystal = generator_->generatePacking(genPack_a_from->value(), genPack_a_to->value(),
genPack_b_from->value(), genPack_b_to->value(),
genPack_c_from->value(), genPack_c_to->value());
if(crystal.size() != 0)
{
std::list<System*>::iterator it_c = crystal.begin();
for(;it_c != crystal.end(); it_c++)
{
getMainControl()->insert(**it_c, (*it_c)->getName());
}
}
}
else
{
if (generateASU->isChecked())
{
output = generator_->generateAsymmetricUnit();
}
if (generateUC->isChecked())
{
output = generator_->generateUnitCell(genUC_a->value(), genUC_b->value(), genUC_c->value());
}
if (output)
{
getMainControl()->insert(*output, output->getName());
}
}
//Log.info() << "Bis hierhin klappts !" << std::endl;
}
} // namespace VIEW
} // namespace BALL
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