const typename Eigen::Block<const MatrixType> PointMatcher<T>::DataPoints::getConstViewByName(const std::string& name, const Labels& labels, const MatrixType& data, const int viewRow) const
{
unsigned row(0);
for(BOOST_AUTO(it, labels.begin()); it != labels.end(); ++it)
{
if (it->text == name)
{
if (viewRow >= 0)
{
if (viewRow >= int(it->span))
throw InvalidField(
(boost::format("Requesting row %1% of field %2% that only has %3% rows") % viewRow % name % it->span).str()
);
return data.block(row + viewRow, 0, 1, data.cols());
}
else
return data.block(row, 0, it->span, data.cols());
}
row += it->span;
}
throw InvalidField("Field " + name + " not found");
}
void PointMatcher<T>::DataPoints::allocateFields(const Labels& newLabels, Labels& labels, MatrixType& data) const
{
typedef vector<bool> BoolVector;
BoolVector present(newLabels.size(), false);
// for fields that exist, take note and check dimension
size_t additionalDim(0);
for (size_t i = 0; i < newLabels.size(); ++i)
{
const string& newName(newLabels[i].text);
const size_t newSpan(newLabels[i].span);
for(BOOST_AUTO(it, labels.begin()); it != labels.end(); ++it)
{
if (it->text == newName)
{
if (it->span != newSpan)
throw InvalidField(
(boost::format("The existing field %1% has dimension %2%, different than requested dimension %3%") % newName % it->span % newSpan).str()
);
present[i] = true;
break;
}
}
if (!present[i])
additionalDim += newSpan;
}
// for new fields allocate
const int oldDim(data.rows());
const int totalDim(oldDim + additionalDim);
const int pointCount(features.cols());
data.conservativeResize(totalDim, pointCount);
for (size_t i = 0; i < newLabels.size(); ++i)
{
if (!present[i])
labels.push_back(newLabels[i]);
}
}
double test_set(DBN& dbn, const Samples& images, const Labels& labels, Functor&& f) {
return test_set(dbn, images.begin(), images.end(), labels.begin(), labels.end(), std::forward<Functor>(f));
}
void PointMatcher<T>::DataPoints::concatenateLabelledMatrix(Labels* labels, MatrixType* data, const Labels extraLabels, const MatrixType extraData)
{
const int nbPoints1 = data->cols();
const int nbPoints2 = extraData.cols();
const int nbPointsTotal = nbPoints1 + nbPoints2;
if (*labels == extraLabels)
{
if (labels->size() > 0)
{
// same descriptors, fast merge
data->conservativeResize(Eigen::NoChange, nbPointsTotal);
data->rightCols(nbPoints2) = extraData;
}
}
else
{
// different descriptors, slow merge
// collect labels to be kept
Labels newLabels;
for(BOOST_AUTO(it, labels->begin()); it != labels->end(); ++it)
{
for(BOOST_AUTO(jt, extraLabels.begin()); jt != extraLabels.end(); ++jt)
{
if (it->text == jt->text)
{
if (it->span != jt->span)
throw InvalidField(
(boost::format("The field %1% has dimension %2% in this, different than dimension %3% in that") % it->text % it->span % jt->span).str()
);
newLabels.push_back(*it);
break;
}
}
}
// allocate new descriptors
if (newLabels.size() > 0)
{
MatrixType newData;
Labels filledLabels;
this->allocateFields(newLabels, filledLabels, newData);
assert(newLabels == filledLabels);
// fill
unsigned row(0);
for(BOOST_AUTO(it, newLabels.begin()); it != newLabels.end(); ++it)
{
Eigen::Block<MatrixType> view(newData.block(row, 0, it->span, newData.cols()));
view.leftCols(nbPoints1) = getViewByName(it->text, *labels, *data);
view.rightCols(nbPoints2) = getViewByName(it->text, extraLabels, extraData);
row += it->span;
}
// swap descriptors
data->swap(newData);
*labels = newLabels;
}
else
{
*data = MatrixType();
*labels = Labels();
}
}
}
//------------------------------------------------------------------------------
void ImagePlaneProbeWidget::UpdateGUI()
{
if( mol_ == 0 ) return;
updatingGUI_ = true;
/// Grid data
if( mol_->HasGridData() )
{
typedef MolekelMolecule::SurfaceLabels Labels;
Labels labels = mol_->GetGridLabels();
gridsComboBox_->setEnabled( labels.size() != 0 );
Labels::const_iterator i = labels.begin();
const Labels::const_iterator end = labels.end();
for( i; i != end; ++i ) gridsComboBox_->addItem( i->c_str() );
const double minValue = mol_->GetGridDataMin( labels.size() ? *( labels.begin() ) : "" );
const double maxValue = mol_->GetGridDataMax( labels.size() ? *( labels.begin() ) : "" );
gridDataRangeLabel_->setText( QString( "(%1, %2)" ).arg( minValue ).arg( maxValue ) );
}
else gridDataGroup_->setEnabled( false );
/// Electron density
if( mol_->CanComputeElectronDensity() ) eldensGroup_->setEnabled( true );
else eldensGroup_->setEnabled( false );
/// Spin density
if( mol_->CanComputeSpinDensity() ) spindensGroup_->setEnabled( true );
else spindensGroup_->setEnabled( false );
/// MEP
if( mol_->CanComputeMEP() ) mepGroup_->setEnabled( true );
else mepGroup_->setEnabled( false );
/// Orbitals
orbitalsGroup_->setEnabled( false );
if( mol_->GetNumberOfOrbitals() != 0 )
{
// update orbitals
const int orbitals = mol_->GetNumberOfOrbitals();
table_->setRowCount( orbitals );
QStringList verticalHeaders;
for( int i = 0; i != orbitals; ++i )
{
QTableWidgetItem *eigenValueItem = new QTableWidgetItem;
eigenValueItem->setFlags( Qt::ItemIsSelectable | Qt::ItemIsEnabled );
eigenValueItem->setText( QString( "%1" ).arg( mol_->GetOrbitalEigenValue( i ) ) );
QTableWidgetItem *occupationItem = new QTableWidgetItem;
occupationItem->setFlags( Qt::ItemIsSelectable | Qt::ItemIsEnabled );
occupationItem->setText( QString( "%1" ).arg( mol_->GetOrbitalOccupation( i ) ) );
QTableWidgetItem *typeItem = new QTableWidgetItem;
typeItem->setText( QString( "%1" ).arg( mol_->GetOrbitalType( i ) ) );
QTableWidgetItem *selectedItem = new QTableWidgetItem;
selectedItem->setCheckState( Qt::Unchecked );
selectedItem->setData( Qt::UserRole, i );
table_->setItem( i, 0, selectedItem );
table_->setItem( i, 1, eigenValueItem );
table_->setItem( i, 2, occupationItem );
table_->setItem( i, 3, typeItem );
if( mol_->IsAlphaOrbital( i ) )
{
verticalHeaders << QString( "%1 (%2)" ).arg( i ).arg( tr( "alpha" ) );
}
else if( mol_->IsBetaOrbital( i ) )
{
verticalHeaders << QString( "%1 (%2)" ).arg( i ).arg( tr( "beta" ) );
}
}
table_->setVerticalHeaderLabels( verticalHeaders );
table_->resizeColumnsToContents();
/// @todo do we need the following to make sure everything is unselected ?
/// table_->setRangeSelected( QTableWidgetSelectionRange( 0, 0, table_->rowCount() - 1, 3 ), false );
}
stepSizeSpinBox_->setValue( 0.25 );
updatingGUI_ = false;
if( mol_->GetNumberOfOrbitals() != 0 ) orbitalsGroup_->setEnabled( true );
// signals are not emitted since slot are not active during UI update;
// emit signals with default value to make sure all observers are
// properly initialized
// toggle group checkboxes to disable group content
orbitalsGroup_->setChecked( true );
orbitalsGroup_->setChecked( false );
emit OrbitalSelected( -1 );
emit StepChanged( stepSizeSpinBox_->value() );
}
