bool UVSpectra::checkForData(Molecule * mol) {
OpenBabel::OBMol obmol = mol->OBMol();
OpenBabel::OBElectronicTransitionData *etd = static_cast<OpenBabel::OBElectronicTransitionData*>(obmol.GetData("ElectronicTransitionData"));
if (!etd) return false;
if (etd->GetEDipole().size() == 0) return false;
// OK, we have valid data, so store them for later
std::vector<double> wavelengths = etd->GetWavelengths();
std::vector<double> edipole= etd->GetEDipole();
// Store in member vars
m_xList.clear();
m_yList.clear();
for (uint i = 0; i < wavelengths.size(); i++){
m_xList.append(wavelengths.at(i));
m_yList.append(edipole.at(i));
}
return true;
}
bool CDSpectra::checkForData(Molecule * mol) {
OpenBabel::OBMol obmol = mol->OBMol();
OpenBabel::OBElectronicTransitionData *etd = static_cast<OpenBabel::OBElectronicTransitionData*>(obmol.GetData("ElectronicTransitionData"));
if (!etd) return false;
if ( etd->GetRotatoryStrengthsVelocity().size() == 0 &&
etd->GetRotatoryStrengthsLength().size() == 0 ) return false;
// OK, we have valid data, so store them for later
std::vector<double> wavelengths = etd->GetWavelengths();
std::vector<double> rotl = etd->GetRotatoryStrengthsLength();
std::vector<double> rotv = etd->GetRotatoryStrengthsVelocity();
ui.combo_rotatoryType->clear();
if (rotl.size() != 0) ui.combo_rotatoryType->addItem("Length");
if (rotv.size() != 0) ui.combo_rotatoryType->addItem("Velocity");
// Store in member vars
m_xList.clear();
m_yList.clear();
for (uint i = 0; i < wavelengths.size(); i++)
m_xList.append(wavelengths.at(i));
for (uint i = 0; i < rotl.size(); i++)
m_yListLength->append(rotl.at(i));
for (uint i = 0; i < rotv.size(); i++)
m_yListVelocity->append(rotv.at(i));
rotatoryTypeChanged(ui.combo_rotatoryType->currentText());
return true;
}
