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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/VIEW/DIALOGS/assignBondOrderResultsDialog.h>
#include <BALL/VIEW/KERNEL/mainControl.h>
#include <BALL/STRUCTURE/sdGenerator.h>
#include <BALL/VIEW/KERNEL/message.h>
#include <QtWidgets/QPushButton>
#include <QtWidgets/QTreeWidget>
#include <sstream>
namespace BALL
{
namespace VIEW
{
AssignBondOrderResultsDialog::AssignBondOrderResultsDialog(QWidget* parent, const char* name)
: QDialog(parent),
Ui_AssignBondOrderResultsDialogData(),
ModularWidget(name),
bond_order_processor_(0),
root_(NULL),
activated_item_(NULL)
{
#ifdef BALL_VIEW_DEBUG
Log.error() << "new AssignBondOrderResultsDialog " << this << std::endl;
#endif
setupUi(this);
setObjectName(name);
// register the widget with the MainControl
ModularWidget::registerWidget(this);
hide();
connect(addAsNew_button, SIGNAL(clicked()), this, SLOT(addSolutionToStructures()));
connect(cancel_button, SIGNAL(clicked()), this, SLOT(hide()));
connect(computeNextSolution_button, SIGNAL(clicked()), this, SLOT(computeNextSolution()));
connect(queries, SIGNAL(itemActivated(QTreeWidgetItem*, int)), this, SLOT(switchView(QTreeWidgetItem*, int)));
}
AssignBondOrderResultsDialog::~AssignBondOrderResultsDialog()
{
#ifdef BALL_VIEW_DEBUG
Log.error() << "deleting AssignBondOrderResultsDialog " << this << std::endl;
#endif
clearEntries();
}
void AssignBondOrderResultsDialog::setProcessor(AssignBondOrderProcessor* abop)
{
clearEntries();
bond_order_processor_ = abop;
}
void AssignBondOrderResultsDialog::addSolutionToStructures()
{
// is this item connected with a system?
if (sd_systems_.find(activated_item_) != sd_systems_.end())
{
System* org_system = sd_systems_.find(activated_item_)->second;
System* new_system = new System(*org_system);
new_system->setName(solution_systems_[activated_item_]->getName());
// try to set correct coordinates
if (new_system->countAtoms() == bond_order_processor_->getAtomContainer()->countAtoms())
{
AtomIterator at2 = new_system->beginAtom();
for (AtomIterator at = bond_order_processor_->getAtomContainer()->beginAtom(); +at && +at2; ++at, ++at2)
{
if (at->getName() == at2->getName())
{
at2->setPosition(at->getPosition());
}
}
}
// inform BV
getMainControl()->insert(*new_system);
getMainControl()->update(*new_system);
// highlight as before
list<Composite*> sel;
Composite* to_highlight = bond_order_processor_->getAtomContainer()->getParent();
if (to_highlight)
{
sel.push_back(to_highlight);
ControlSelectionMessage* msg = new ControlSelectionMessage();
msg->setSelection(sel);
notify_(msg);
}
}
else
{
Log.error()<< "Invalid state! " << __FILE__ << " " << __LINE__ << std::endl;
}
}
void AssignBondOrderResultsDialog::computeNextSolution()
{
if (bond_order_processor_->computeNextSolution())
{
// add this solution the results
// generate the tree entry
QString name = bond_order_processor_->getSolution(0).getName().c_str();
// This is a hack
if (name.trimmed() == "")
{
name = "<Molecule>";
}
Size num_of_sol = bond_order_processor_->getNumberOfComputedSolutions();
std::ostringstream stream_name;
stream_name.setf(std::ios_base::fixed);
stream_name.precision(2);
stream_name << ascii(name) << "_sol_" << num_of_sol << "_" << bond_order_processor_->getTotalPenalty(num_of_sol-1);
String sol_text = stream_name.str();
std::ostringstream stream_description;
stream_description.setf(std::ios_base::fixed);
stream_description.precision(2);
stream_description << "\n" << ascii(name)
<< ":\n\n solution : " << num_of_sol
<< "\n penalty : " << bond_order_processor_->getTotalPenalty(num_of_sol-1);
// << "\n charge : " << bond_order_processor_->getTotalCharge(num_of_sol-1);
String description = stream_description.str();
QTreeWidgetItem* current_item = new QTreeWidgetItem(root_, QStringList(sol_text.c_str()));
descriptions_[current_item] = description;
solution_number_[current_item] = num_of_sol-1;
System S = bond_order_processor_->getSolution(num_of_sol-1);
solution_systems_[current_item] = new System(S);
SDGenerator sdg(true);
try {
sdg.generateSD(S);
} catch (...)
{
}
sd_systems_[current_item] = new System(S);
queries->setCurrentItem(current_item);
current_item->setSelected(true);
queries->update();
// now update the view
switchView(current_item, num_of_sol-1);
}
else
{
Log.info() << "There are no further solutions!" << std::endl;
setStatusbarText(tr("There are no further solutions!"), true);
}
}
void AssignBondOrderResultsDialog::finished()
{
hide();
}
void AssignBondOrderResultsDialog::createEntries()
{
// before creating new entries, remove the old ones!
clearEntries();
if (bond_order_processor_)
{
// generate the tree entries
// first the root element
QList<QTreeWidgetItem *> query_results;
QString name = bond_order_processor_->getSolution(0).getName().c_str();
// This is a hack
if (name.trimmed() == "")
{
name = "<Molecule>";
}
QTreeWidgetItem* query_item = new QTreeWidgetItem((QTreeWidget*)0, QStringList(name));
query_results.append(query_item);
queries->insertTopLevelItems(0, query_results);
queries->expandItem(query_item);
// store the root
root_ = query_item;
QTreeWidgetItem* first_item_in_list = NULL;
// now create for each solution a child
Size num_of_sol = bond_order_processor_->getNumberOfComputedSolutions();
for (Size i=0; i < num_of_sol; i++)
{
std::ostringstream stream_name;
stream_name.setf(std::ios_base::fixed);
stream_name.precision(2);
stream_name << ascii(name) << "_sol_" << i+1 << "_" << bond_order_processor_->getTotalPenalty(i);
String sol_text = stream_name.str();
std::ostringstream stream_description;
stream_description.setf(std::ios_base::fixed);
stream_description.precision(2);
stream_description << "\n " << ascii(name)
<< ":\n\n solution : " << i+1
<< "\n penalty : " << bond_order_processor_->getTotalPenalty(i);
// << "\n charge : " << bond_order_processor_->getTotalCharge(i);
String description = stream_description.str();
QTreeWidgetItem* current_item = new QTreeWidgetItem(query_item, QStringList(sol_text.c_str()));
if (i==0)
first_item_in_list = current_item;
descriptions_[current_item] = description;
solution_number_[current_item] = i;
System S = bond_order_processor_->getSolution(i);
solution_systems_[current_item] = new System(S);
// The SDGenerator sometimes crashes ...
try {
// place the atoms in a plane
SDGenerator sdg(true);
sdg.generateSD(S);
} catch (...)
{
}
// create the 2D image
sd_systems_[current_item] = new System(S);
queries->setCurrentItem(current_item);
//current_item->setSelected(true);
//queries->update();
}
//switch View to the first solution
queries->setCurrentItem(first_item_in_list);
first_item_in_list->setSelected(true);
bond_order_processor_->resetBondOrders();
switchView(first_item_in_list, 0);
}
}
void AssignBondOrderResultsDialog::clearEntries()
{
std::map<QTreeWidgetItem*, System*>::iterator it = sd_systems_.begin();
for (; it != sd_systems_.end(); it++)
{
delete it->second;
}
it = solution_systems_.begin();
for (; it != solution_systems_.end(); it++)
{
delete it->second;
}
sd_systems_.clear();
solution_systems_.clear();
solution_number_.clear();
descriptions_.clear();
sd_widget->clear();
queries->clear();
}
void AssignBondOrderResultsDialog::show()
{
QDialog::show();
raise();
}
void AssignBondOrderResultsDialog::switchView(QTreeWidgetItem* item, int /*column*/)
{
// is this item connected with a system?
if (sd_systems_.find(item) != sd_systems_.end())
{
activated_item_ = item;
sd_widget->plot(*sd_systems_[item], false);
if (applyToSelected_checkBox->isChecked())
{
bond_order_processor_->apply(solution_number_[item]);
getMainControl()->update(*(bond_order_processor_->getAtomContainer()));
}
}
// do we have a description for it?
if (descriptions_.find(item) != descriptions_.end())
{
text_field->setText(QString(descriptions_[item].c_str()));
addAsNew_button->setEnabled(true);
}
else
{
addAsNew_button->setEnabled(false);
}
}
void AssignBondOrderResultsDialog::initializeWidget(MainControl&)
{
}
}
}
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