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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] );
}
}
}
} // EO namespace RDKitSV
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