Data::GridDataList GridInfoDialog::getSelectedGrids()
{
QTableWidget* table(m_dialog.gridTable);
Data::GridDataList grids;
QList<QTableWidgetItem*> items(table->selectedItems());
QList<QTableWidgetItem*>::iterator iter;
int row, col;
for (iter = items.begin(); iter != items.end(); ++iter) {
row = (*iter)->row();
col = (*iter)->column();
if (col == 0 && row >= 0 && row < m_gridDataList->size()) {
grids.append((*m_gridDataList)[row]);
}
}
return grids;
}
bool MolecularOrbitals::processGridQueue(GridQueue const& gridQueue)
{
// First obtain a list of the unique grid sizes
std::set<Data::GridSize> sizes;
GridQueue::const_iterator queued;
for (queued = gridQueue.begin(); queued != gridQueue.end(); ++queued) {
sizes.insert(queued->second);
}
// Second, determine what data is required for each grid size
QLOG_TRACE() << "Computing data for" << gridQueue.size() <<"grids";
QLOG_TRACE() << "There are" << sizes.size() << "different grid sizes";
std::set<Data::GridSize>::iterator size;
for (size = sizes.begin(); size != sizes.end(); ++size) {
std::set<Data::SurfaceType> densities;
std::set<Data::SurfaceType> alphaOrbitals;
std::set<Data::SurfaceType> betaOrbitals;
for (queued = gridQueue.begin(); queued != gridQueue.end(); ++queued) {
if (queued->second == *size) {
Data::SurfaceType type(queued->first);
if (type.isDensity()) {
densities.insert(type);
}else if (type.kind() == Data::SurfaceType::AlphaOrbital) {
alphaOrbitals.insert(type);
}else if (type.kind() == Data::SurfaceType::BetaOrbital) {
betaOrbitals.insert(type);
}else {
QLOG_WARN() << "Unknown Grid type found in processQueue";
}
}
}
if (densities.size() > 0) {
QLOG_TRACE() << "Computing" << densities.size() << "density grids";
Data::SurfaceType alpha(Data::SurfaceType::AlphaDensity);
Data::GridData* alphaGrid = new Data::GridData(*size, alpha);
Data::SurfaceType beta(Data::SurfaceType::BetaDensity);
Data::GridData* betaGrid = new Data::GridData(*size, beta);
if (!computeDensityGrids(alphaGrid, betaGrid)) {
// user canceled the action
delete alphaGrid;
delete betaGrid;
return false;
}
m_availableGrids.append(alphaGrid);
m_availableGrids.append(betaGrid);
Data::GridData* spinGrid = new Data::GridData(*alphaGrid);
*spinGrid -= *betaGrid;
spinGrid->setSurfaceType(Data::SurfaceType::SpinDensity);
Data::GridData* totalGrid = new Data::GridData(*alphaGrid);
*totalGrid += *betaGrid;
totalGrid->setSurfaceType(Data::SurfaceType::TotalDensity);
m_availableGrids.append(spinGrid);
m_availableGrids.append(totalGrid);
}
Data::GridDataList grids;
std::set<Data::SurfaceType>::iterator iter;
for (iter = alphaOrbitals.begin(); iter != alphaOrbitals.end(); ++iter) {
Data::GridData* grid = new Data::GridData(*size, *iter);
grids.append(grid);
}
if (grids.count() > 0) {
QLOG_TRACE() << "Computing" << grids.size() << "alpha orbitals";
if (computeOrbitalGrids(grids)) {
m_availableGrids += grids;
}else {
for (int i = 0; i < grids.size(); ++i) {
delete grids[i];
}
return false;
}
}
grids.clear();
for (iter = betaOrbitals.begin(); iter != betaOrbitals.end(); ++iter) {
Data::GridData* grid = new Data::GridData(*size, *iter);
grids.append(grid);
}
if (grids.count() > 0) {
QLOG_TRACE() << "Computing" << grids.size() << "beta orbitals";
if (computeOrbitalGrids(grids)) {
m_availableGrids += grids;
}else {
for (int i = 0; i < grids.size(); ++i) {
delete grids[i];
}
return false;
}
}
grids.clear();
}
return true;
}