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//
// file RDKitSVPanel.cc
// David Cosgrove
// AstraZeneca
// 20th June 2014
//
#include "RDKitSVPanel.H"
#include "MolDisplay2DWidget.H"
#include <QLabel>
#include <QLayout>
#include <QSlider>
using namespace std;
namespace RDKitSV {
// ****************************************************************************
RDKitSVPanel::RDKitSVPanel(bool left_slider, QWidget *parent, Qt::WindowFlags f)
: QWidget(parent, f) {
build_widget(left_slider);
}
// ****************************************************************************
void RDKitSVPanel::set_molecules(const vector<RDKit::ROMOL_SPTR> &new_mols,
const vector<vector<int>> &highlight_atoms) {
#ifdef NOTYET
cout << "RDKitSVPanel::set_molecules : " << new_mols.size() << endl;
#endif
mols_ = new_mols;
highlight_atoms_ = highlight_atoms;
if (highlight_atoms_.size() != mols_.size()) {
highlight_atoms_.clear();
}
if (mols_.empty()) {
mol_slider_->setDisabled(true);
} else {
mol_slider_->setEnabled(true);
mol_slider_->setRange(0, mols_.size() - 1);
mol_slider_->setValue(0);
}
slot_slider_changed(); // to force picture update
}
// ****************************************************************************
void RDKitSVPanel::set_label(const QString &new_label) {
label_->setText(new_label);
label_->setWordWrap(true);
label_->setAlignment(Qt::AlignHCenter | Qt::AlignVCenter);
if (new_label.isEmpty()) {
label_->hide();
} else {
label_->show();
}
}
// ****************************************************************************
void RDKitSVPanel::build_widget(bool left_slider) {
QHBoxLayout *hbox = new QHBoxLayout;
mol_draw_ = new RDKit::MolDisplay2DWidget;
mol_slider_ = new QSlider;
connect(mol_slider_, &QSlider::valueChanged, this,
&RDKitSVPanel::slot_slider_changed);
mol_slider_->setPageStep(1);
if (left_slider) {
hbox->addWidget(mol_slider_);
hbox->addWidget(mol_draw_, 1);
} else {
hbox->addWidget(mol_draw_, 1);
hbox->addWidget(mol_slider_);
}
label_ = new QLabel;
QVBoxLayout *vbox = new QVBoxLayout;
vbox->addLayout(hbox, 1);
vbox->addWidget(label_);
setLayout(vbox);
label_->hide();
}
// ****************************************************************************
void RDKitSVPanel::slot_slider_changed() {
if (mols_.empty()) {
mol_draw_->set_display_mol(RDKit::ROMOL_SPTR());
} else {
int mol_num = mol_slider_->value();
mol_draw_->set_display_mol(mols_[mol_num]);
if (!highlight_atoms_.empty()) {
mol_draw_->set_selected_atoms(highlight_atoms_[mol_num]);
}
}
}
} // namespace RDKitSV
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