std::unique_ptr<float[]>
readVolumeData(const std::string& datFilePath, const std::string &filePath)
{
bd::DatFileData dat{};
bool success{ bd::parseDat(datFilePath, dat) };
if (! success) {
return nullptr;
}
Info() << "Dat file: " << dat.to_string();
std::string typeStr{ bd::to_string(dat.dataType) };
return readVolumeData(typeStr, filePath, dat.rX, dat.rY, dat.rZ);
}
void CubeViewerExample::openFile(const QString &fileName)
{
// close current file
closeFile();
// open new file
chemkit::MoleculeFile file(fileName.toStdString());
bool ok = file.read();
if(!ok){
QMessageBox::critical(this,
"Error Opening File",
QString("Failed to open file: %1").arg(file.errorString().c_str()));
return;
}
// setup molecule
chemkit::Molecule *molecule = file.molecule();
chemkit::BondPredictor::predictBonds(molecule);
m_moleculeItem->setMolecule(molecule);
file.removeMolecule(molecule);
// setup scalar fields and isosurface items
m_positiveScalarField = readVolumeData(fileName);
if(m_positiveScalarField){
m_positiveSurfaceItem->setScalarField(m_positiveScalarField);
m_positiveSurfaceItem->setPosition(m_positiveScalarField->origin());
std::vector<chemkit::Float> values = m_positiveScalarField->data();
for(unsigned int i = 0; i < values.size(); i++){
values[i] = -values[i];
}
m_negativeScalarField = new chemkit::ScalarField(m_positiveScalarField->dimensions(),
m_positiveScalarField->cellDimensions(),
values);
m_negativeSurfaceItem->setScalarField(m_negativeScalarField);
m_negativeSurfaceItem->setPosition(m_positiveScalarField->origin());
}
// update the view
m_view->update();
}
