The vibration table that opens for frequency jobs does not contain the mode number, which can be helpful for quickly identifying the mode for certain analyses. I wonder if there is a specific reason not to include such numbers in the table.
I have implemented it myself with couple of changes into avogadrolib package:
- Make vertical header visible in avogadro/qtplugins/vibrations/vibrationdialog.cpp:
m_ui->tableView->verticalHeader()->setVisible(true); // it was false
- Add number of rows to VibrationModel in avogadro/qtplugins/vibrations/vibrationmodel.cpp:
QVariant VibrationModel::headerData(int section, Qt::Orientation orientation,
int role) const
{
if (role == Qt::DisplayRole) {
if (orientation == Qt::Horizontal) {
switch (section) {
case 0:
return QString("Frequency (cm⁻¹)");
case 1:
return QString("Intensity (KM/mol)");
case 2:
return QString("Raman Intensity (Å⁴/amu)");
}
}
else if (orientation == Qt::Vertical) { // new
return QString::number(section + 1); // new
} // new
}
return QVariant();
}
The vibration table then looks like this:
Would it be possible to implement this change into avogadrolib?
Thanks for the nice project!
Javier