void
MSCalibrationForm::getCalibrateMethod( adcontrols::MSCalibrateMethod& method ) const
{
QStandardItemModel& model = *pModel_;
method.polynomialDegree( ui->spinPolynomials->value() );
method.massToleranceDa( ui->spinMassTolerance->value() );
method.minimumRAPercent( ui->spinMinimumRA->value() );
method.lowMass( ui->spinLowMass->value() );
method.highMass( ui->spinHighMass->value() );
adcontrols::MSReferences references;
int nRows = model.rowCount();
for ( int row = 0; row < nRows; ++row ) {
adcontrols::MSReference reference;
reference.charge_count( model.index( row, c_charge ).data( Qt::EditRole ).toInt() );
// parse formula that contains adduct or lose followed by '+' or '-' sign
std::wstring text = model.index( row, c_formula ).data( Qt::EditRole ).toString().toStdWString();
if ( ! parse_formula( text, reference ) )
continue;
reference.exact_mass( model.index( row, c_exact_mass ).data( Qt::EditRole ).toDouble() );
reference.description( model.index( row, c_description ).data( Qt::EditRole ).toString().toStdWString().c_str() );
QVariant enable = model.index( row, c_enable ).data( Qt::EditRole );
reference.enable( enable.toBool() );
references << reference;
}
method.references( references );
}
void
MSCalibrateForm::setContents( const adcontrols::MSCalibrateMethod& m )
{
ui_locator accessor( ui );
boost::get< QSpinBox *>( accessor( ePolynomialDegree ) )->setValue( m.polynomialDegree() );
boost::get< QDoubleSpinBox *>( accessor( eMassTolerance ) )->setValue(m.massToleranceDa() );
boost::get< QDoubleSpinBox *>( accessor( eMinimumRA ) )->setValue( m.minimumRAPercent() );
boost::get< QDoubleSpinBox *>( accessor( eLowMass ) )->setValue( m.lowMass() );
boost::get< QDoubleSpinBox *>( accessor( eHighMass ) )->setValue( m.highMass() );
}
void
MSCalibrationForm::setCalibrateMethod( const adcontrols::MSCalibrateMethod& method )
{
QStandardItemModel& model = *pModel_;
ui->spinPolynomials->setValue( method.polynomialDegree() );
ui->spinMassTolerance->setValue( method.massToleranceDa() );
ui->spinMinimumRA->setValue( method.minimumRAPercent() );
ui->spinLowMass->setValue( method.lowMass() );
ui->spinHighMass->setValue( method.highMass() );
const adcontrols::MSReferences& references = method.references();
int nRows = static_cast<int>( references.size() );
if ( nRows < model.rowCount() )
model.removeRows( 0, model.rowCount() ); // make sure all clear
model.setRowCount( nRows + 1 ); // be sure last empty line
int row = 0;
for ( auto& ref: references ) {
std::wstring formula = ref.display_formula();
model.setData( model.index( row, c_formula ), qtwrapper::qstring::copy( formula ) );
model.setData( model.index( row, c_exact_mass ), ref.exact_mass() );
model.setData( model.index( row, c_enable ), ref.enable() );
QStandardItem * chk = model.itemFromIndex( model.index( row, c_enable ) );
if ( chk ) {
chk->setFlags( Qt::ItemIsUserCheckable | Qt::ItemIsEnabled );
chk->setEditable( true );
model.setData( model.index( row, c_enable ), ref.enable() ? Qt::Checked : Qt::Unchecked, Qt::CheckStateRole );
}
model.setData( model.index( row, c_description ), qtwrapper::qstring::copy( ref.description() ) );
model.setData( model.index( row, c_charge ), ref.charge_count() );
++row;
}
}