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//
// file MolDisplay2DWidget.H
// David Cosgrove
// AstraZeneca
// 6th June 2014
//
#include "MolDisplay2DWidget.H"
#include "stddefs.H"
#include <GraphMol/MolDraw2D/MolDraw2DQt.h>
#include <QColor>
#include <QMouseEvent>
#include <QPainter>
#include <QPaintEvent>
#include <QString>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Depictor/RDDepictor.h>
#include <GraphMol/FileParsers/MolFileStereochem.h>
#include <limits>
#include <map>
#include <boost/tuple/tuple_io.hpp>
using namespace boost;
using namespace std;
namespace RDKit {
// ****************************************************************************
MolDisplay2DWidget::MolDisplay2DWidget( QWidget *parent , Qt::WindowFlags f ) :
QWidget( parent , f ) , pick_circle_rad_( -1 ) , atom_picking_( false ) {
}
// ****************************************************************************
void MolDisplay2DWidget::set_display_mol( ROMOL_SPTR new_mol ) {
if( !new_mol ) {
disp_mol_.reset();
} else {
disp_mol_ = RWMOL_SPTR( new RWMol( *new_mol ) );
RDKit::MolOps::Kekulize( *disp_mol_ );
RDDepict::compute2DCoords( *disp_mol_ );
if( !disp_mol_->hasProp( "_drawingBondsWedged" ) ) {
RDKit::Conformer conf = disp_mol_->getConformer();
RDKit::WedgeMolBonds( *disp_mol_ , &conf );
}
}
update();
}
// ****************************************************************************
QSize MolDisplay2DWidget::minimumSize() const {
return QSize( 100 , 100 );
}
// ****************************************************************************
void MolDisplay2DWidget::set_atom_picking( bool new_val ) {
atom_picking_ = new_val;
if( atom_picking_ ) {
picked_atoms_.clear();
}
}
// ****************************************************************************
void MolDisplay2DWidget::set_selected_atoms( const vector<int> &sa ) {
picked_atoms_ = sa;
update();
}
// ****************************************************************************
int MolDisplay2DWidget::pick_circle_rad() const {
if( -1 == pick_circle_rad_ ) {
pick_circle_rad_ = std::min( width() / 100 , height() / 100 );
}
return pick_circle_rad_;
}
// ****************************************************************************
QSize MolDisplay2DWidget::sizeHint() const {
return QSize( 400 , 400 );
}
// ****************************************************************************
void MolDisplay2DWidget::paintEvent( QPaintEvent *event ) {
pick_circle_rad_ = std::min( width() / 100 , height() / 100 );
QPainter qp;
qp.begin( this );
QFont font = qp.font();
font.setPointSize( 6 );
qp.setFont( font );
qp.setRenderHint( QPainter::Antialiasing , true );
qp.setRenderHint( QPainter::TextAntialiasing , true );
if( !disp_mol_ ) {
return;
}
draw_molecule( qp );
}
// ****************************************************************************
void MolDisplay2DWidget::mousePressEvent( QMouseEvent *event ) {
if( atom_picking_ ) {
select_atom( event );
}
update();
}
// ****************************************************************************
void MolDisplay2DWidget::select_atom( QMouseEvent *event ) {
int na = find_nearest_atom( event->x() , event->y() );
if( -1 != na ) {
vector<int>::iterator p = std::find( picked_atoms_.begin() , picked_atoms_.end() , na );
if( p == picked_atoms_.end() ) {
picked_atoms_.push_back( na );
} else {
picked_atoms_.erase( p );
}
} else {
if( !(event->modifiers() & Qt::ControlModifier) ) {
// user missed, doesn't have control button down, so clear
picked_atoms_.clear();
}
}
}
// ****************************************************************************
void MolDisplay2DWidget::draw_molecule( QPainter &qp ) {
string mol_name = disp_mol_->getProp<string>( "_Name" );
int h = rect().height();
if( !mol_name.empty() ) {
h = int( float( rect().height() ) * 0.95 );
}
mol_drawer_.reset( new RDKit::MolDraw2DQt( rect().width() , h , qp ) );
vector<int> sa = selected_atoms();
mol_drawer_->drawMolecule( *disp_mol_ , &sa );
add_molecule_title( qp , mol_name , h );
identify_selected_atoms( qp );
}
// ****************************************************************************
void MolDisplay2DWidget::add_molecule_title( QPainter &qp ,
const string &mol_name ,
int label_box_height ) {
qp.setPen( "Black" );
if( !mol_name.empty() ) {
int box_height = height() - label_box_height;
qp.fillRect( 0 , label_box_height , width() , box_height , qp.background() );
while( true ) {
QRect br = qp.boundingRect( 0 , label_box_height , width() , box_height ,
Qt::AlignHCenter | Qt::AlignVCenter , mol_name.c_str() );
if( br.height() > box_height ) {
float scale = float( box_height ) / float( br.height() );
QFont ft = qp.font();
float new_fs = scale * ft.pointSizeF();
ft.setPointSizeF( new_fs );
qp.setFont( ft );
} else {
break;
}
}
qp.drawText( 0 , label_box_height , width() , height() - label_box_height ,
Qt::AlignHCenter | Qt::AlignVCenter , mol_name.c_str() );
}
}
// ****************************************************************************
void MolDisplay2DWidget::identify_selected_atoms( QPainter &qp ) {
static QPen sel_pen( QColor( "Orange" ) );
qp.setPen( sel_pen );
// put an orange square round selected atoms.
vector<int> sa = selected_atoms();
for( int i = 0 , is = sa.size() ; i < is ; ++i ) {
Point2D at_cds = mol_drawer()->getDrawCoords( sa[i] );
qp.drawRect( at_cds.x - pick_circle_rad() , at_cds.y - pick_circle_rad() ,
2 * pick_circle_rad() , 2 * pick_circle_rad() );
}
}
// ****************************************************************************
int MolDisplay2DWidget::find_nearest_atom( int x_screen_pos , int y_screen_pos ) const {
int nearest_at = -1 , nearest_dist = numeric_limits<int>::max();
for( int i = 0 , is = disp_mol_->getNumAtoms() ; i < is ; ++i ) {
Point2D screen_cds = mol_drawer_->getDrawCoords( i );
int dist = DACLIB::square( screen_cds.x - x_screen_pos ) +
DACLIB::square( screen_cds.y - y_screen_pos );
if( dist < nearest_dist ) {
nearest_dist = dist;
nearest_at = i;
}
}
if( nearest_dist < pick_circle_rad_ * pick_circle_rad_ ) {
return nearest_at;
} else {
return -1;
}
}
} // EO namespace RDKit
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