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//
// file MolDisplay2DWidget.H
// David Cosgrove
// AstraZeneca
// 6th June 2014
//
// Qt Widget that draws am RDKit molecule using MolDraw2D.
#ifndef MOLDISPLAY2DWIDGET_H
#define MOLDISPLAY2DWIDGET_H
#include <QWidget>
#include <boost/shared_ptr.hpp>
#include <GraphMol/ROMol.h>
#include <GraphMol/RWMol.h>
// ****************************************************************************
class QColor;
class QPaintEvent;
class QPainter;
// ****************************************************************************
namespace RDKit {
class MolDraw2D;
class MolDisplay2DWidget : public QWidget {
Q_OBJECT
public :
MolDisplay2DWidget( QWidget *parent = 0 , Qt::WindowFlags f = 0);
void set_display_mol( ROMOL_SPTR new_mol );
ROMOL_SPTR display_mol() { return disp_mol_; }
boost::shared_ptr<MolDraw2D> mol_drawer() { return mol_drawer_; }
const boost::shared_ptr<MolDraw2D> mol_drawer() const { return mol_drawer_; }
void set_atom_picking( bool new_val );
std::vector<int> selected_atoms() const { return picked_atoms_; }
void set_selected_atoms( const std::vector<int> &sa );
int pick_circle_rad() const;
QSize minimumSize() const;
QSize sizeHint() const;
protected :
void paintEvent( QPaintEvent *event );
void mousePressEvent( QMouseEvent *event );
void select_atom( QMouseEvent *event );
void draw_molecule( QPainter &qp );
void add_molecule_title( QPainter &qp , const std::string &mol_name ,
int label_box_height );
void identify_selected_atoms( QPainter &qp );
private :
RWMOL_SPTR disp_mol_;
boost::shared_ptr<MolDraw2D> mol_drawer_;
mutable int pick_circle_rad_;
bool atom_picking_;
std::vector<int> picked_atoms_;
int find_nearest_atom( int x_screen_pos , int y_screen_pos ) const;
};
} // EO namespace RDKit
#endif // MOLDISPLAY2DWIDGET_H
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