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;
}
// This requires all the Grids be of the same size and all the orbitals to be
// of the same spin. Returns true only if something was calculated.
bool MolecularOrbitals::computeOrbitalGrids(Data::GridDataList& grids)
{
if (grids.isEmpty()) return false;;
// Check that the grids are all of the same size and Spin
Data::GridData* g0(grids[0]);
QList<int> orbitals;
Data::GridDataList::iterator iter;
for (iter = grids.begin(); iter != grids.end(); ++iter) {
qDebug() << "Computing grid" << (*iter)->surfaceType().toString() ;
(*iter)->size().dump();
if ( ((*iter)->size() != g0->size()) ) {
QLOG_ERROR() << "Different sized grids found in molecular orbitals calculator";
return false;
}
if ( ((*iter)->surfaceType().kind() != Data::SurfaceType::AlphaOrbital) &&
((*iter)->surfaceType().kind() != Data::SurfaceType::BetaOrbital) ) {
QLOG_ERROR() << "Incorrect grid type found in molecular orbitals calculator";
QLOG_ERROR() << (*iter)->surfaceType().toString();
return false;
}
orbitals.append((*iter)->surfaceType().index()-1);
}
QTime time;
time.start();
Matrix const* coefficients;
if (g0->surfaceType().kind() == Data::SurfaceType::AlphaOrbital) {
QLOG_TRACE() << "Setting MO coefficient data to Alpha";
coefficients = &(m_molecularOrbitals.alphaCoefficients());
}else {
QLOG_TRACE() << "Setting MO coefficient data to Beta";
coefficients = &(m_molecularOrbitals.betaCoefficients());
}
unsigned nOrb(orbitals.size());
unsigned nx, ny, nz;
g0->getNumberOfPoints(nx, ny, nz);
Vec delta(g0->delta());
Vec origin(g0->origin());
QProgressDialog* progressDialog(new QProgressDialog("Calculating orbital grid data",
"Cancel", 0, nx));
int progress(0);
progressDialog->setValue(progress);
progressDialog->setWindowModality(Qt::WindowModal);
progressDialog->show();
double x, y, z;
double* values;
double* tmp = new double[nOrb];
unsigned i, j, k;
Data::ShellList const& shells(m_molecularOrbitals.shellList());
Data::ShellList::const_iterator shell;
for (i = 0, x = origin.x; i < nx; ++i, x += delta.x) {
for (j = 0, y = origin.y; j < ny; ++j, y += delta.y) {
for (k = 0, z = origin.z; k < nz; ++k, z += delta.z) {
Vec gridPoint(x,y,z);
for (unsigned orb = 0; orb < nOrb; ++orb) tmp[orb] = 0.0;
unsigned count(0);
//-----------------------------------------------------
for (shell = shells.begin(); shell != shells.end(); ++shell) {
if ( (values = (*shell)->evaluate(gridPoint)) ) {
for (unsigned s = 0; s < (*shell)->nBasis(); ++s) {
for (unsigned orb = 0; orb < nOrb; ++orb) {
tmp[orb] += (*coefficients)(orbitals[orb], count) * values[s];
}
++count;
}
}else {
count += (*shell)->nBasis();
}
}
for (unsigned orb = 0; orb < nOrb; ++orb) {
(*grids.at(orb))(i, j, k) = tmp[orb];
}
//-----------------------------------------------------
}
}
++progress;
progressDialog->setValue(progress);
if (progressDialog->wasCanceled()) {
delete [] tmp;
#ifndef Q_WS_WIN32
delete progressDialog;
#endif
return false;
}
}
delete [] tmp;
double t = time.elapsed() / 1000.0;
QLOG_INFO() << "Time to compute orbital grid data:" << t << "seconds";
return true;
}
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;
}
