void
IsotopeForm::onMolChanged( QString key )
{
using adcontrols::CTable;
using adcontrols::ChemicalFormula;
QStandardItemModel& model = *pModel_;
CTable ctab;
if ( ui->molwidget->getCTable( key, ctab ) ) {
ctabs_.push_back( std::make_pair( key, ctab ) );
boost::filesystem::path path( qtwrapper::wstring::copy( key ) );
QString structure = qtwrapper::qstring::copy( path.leaf().wstring() );
std::wstring formula = ChemicalFormula::getFormula( ctab );
std::wstring stdformula = ChemicalFormula().standardFormula( formula );
double m = ChemicalFormula().getMonoIsotopicMass( stdformula );
int row = model.rowCount();
int col = 0;
model.insertRows( row, 1 );
model.setData( model.index( row, col++ ), structure );
model.setData( model.index( row, col++ ), qtwrapper::qstring::copy( stdformula ) );
model.setData( model.index( row, col++ ), m );
model.setData( model.index( row, col++ ), key ); // hidden
}
}
void
MolWidget::paintEvent( QPaintEvent * )
{
using adcontrols::ChemicalFormula;
QPainter painter( this );
if ( ctabs_.empty() ) {
QRect rc = painter.viewport();
rc.setRect( rc.x() + 1, rc.y() + 1, rc.width() - 2, rc.height() - 2 );
painter.drawRect( rc );
painter.setFont( QFont( "Decorative" ) );
painter.drawText( rc, Qt::AlignHCenter | Qt::AlignCenter, "Drop MOL file here" );
return;
}
const adcontrols::CTable& ctab = ctabs_.back().second;
std::wstring formula = ChemicalFormula::getFormula( ctab );
std::vector< std::wstring > hydrogens;
do {
typedef boost::char_separator< wchar_t > separator;
typedef boost::tokenizer< boost::char_separator<wchar_t>
, std::wstring::const_iterator
, std::wstring > tokenizer;
separator sep( L" ", L"" );
tokenizer tokens( formula, sep );
for ( tokenizer::iterator it = tokens.begin(); it != tokens.end(); ++it )
hydrogens.push_back( *it );
} while(0);
std::wstring stdformula = ChemicalFormula().standardFormula( formula );
double m = ChemicalFormula().getMonoIsotopicMass( stdformula );
std::wostringstream label;
label << stdformula << " mass: " << std::fixed << std::setprecision(10) << m;
painter.drawText( 16, 24, qtwrapper::qstring( label.str() ) );
// painter.drawText( 16, 24 + 16, qtwrapper::qstring( formula ) );
// --- draw molecule --
painter.translate( painter.window().center() );
painter.setFont( QFont( "Decorative" ) );
const double factor = 25;
for ( size_t n = 0; n < ctab.atoms().size(); ++n ) {
const adcontrols::CTable::Atom& a = ctab.atom( n );
if ( hydrogens[ n ].find( L"H" ) == std::string::npos )
painter.setPen( QColor( Qt::black ) );
else
painter.setPen( QColor( Qt::red ) );
//QRectF rc( a.x * factor - 16, a.y * factor - 16, 32, 32 );
//painter.drawText( rc, Qt::AlignCenter | Qt::AlignHCenter, qtwrapper::qstring::copy( a.symbol ) );
painter.drawText( a.x * factor, a.y * factor, qtwrapper::qstring::copy( a.symbol ) );
}
for ( const adcontrols::CTable::Bond& b: ctab.bonds() ) {
adcontrols::CTable::Atom a1 = ctab.atom( b.first_atom_number - 1 );
adcontrols::CTable::Atom a2 = ctab.atom( b.second_atom_number - 1 );
a1.x *= factor;
a1.y *= factor;
a2.x *= factor;
a2.y *= factor;
if ( b.bond_type == 1 ) {
painter.setPen( QColor( Qt::blue ) );
painter.drawLine( a1.x, a1.y, a2.x, a2.y );
} else if ( b.bond_type == 2 ) {
painter.setPen( QColor( Qt::blue ) );
double dx = a2.x - a1.x;
double dy = a2.y - a1.y;
double L = std::sqrt( ( dx * dx ) + ( dy * dy ) );
const int offset = 2;
do {
double x1 = a1.x - offset * dy / L;
double x2 = a2.x - offset * dy / L;
double y1 = a1.y - offset * (-dx) / L;
double y2 = a2.y - offset * (-dx) / L;
painter.drawLine( x1, y1, x2, y2 );
} while(0);
do {
double x1 = a1.x + offset * dy / L;
double x2 = a2.x + offset * dy / L;
double y1 = a1.y + offset * (-dx) / L;
double y2 = a2.y + offset * (-dx) / L;
painter.drawLine( x1, y1, x2, y2 );
} while(0);
} else if ( b.bond_type == 3 ) {
painter.setPen( QColor( Qt::blue ) );
painter.drawLine( a1.x, a1.y, a2.x, a2.y );
double dx = a2.x - a1.x;
double dy = a2.y - a1.y;
double L = std::sqrt( ( dx * dx ) + ( dy * dy ) );
const int offset = 3;
do {
double x1 = a1.x - offset * dy / L;
double x2 = a2.x - offset * dy / L;
double y1 = a1.y - offset * (-dx) / L;
double y2 = a2.y - offset * (-dx) / L;
painter.drawLine( x1, y1, x2, y2 );
} while(0);
do {
double x1 = a1.x + offset * dy / L;
double x2 = a2.x + offset * dy / L;
double y1 = a1.y + offset * (-dx) / L;
double y2 = a2.y + offset * (-dx) / L;
painter.drawLine( x1, y1, x2, y2 );
} while(0);
}
}
std::vector< key_ctable_pair_t >::iterator it
= std::remove_if( ctabs_.begin(), ctabs_.end()
, boost::bind( &key_ctable_pair_t::first, _1 ) == QString( "delete me" ) );
ctabs_.erase( it, ctabs_.end() );
}
