Extend PlotConformer scan coordinate support#2840
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- Add support for plotting conformer data against scan coordinates (selected as constraints) instead of only frame index, so that relaxed scan plots can be visualized - Add active conformer marker, which is synchronized with the molecule's actual current coordinates so the plot updates when the conformer changes from other tools. - Use Avogadro angle/dihedral utilities for coordinate evaluation, and refresh available X-axis options when constraints change. - Add optional dihedral unwrapping with a dialog toggle DISCLAIMER: AI tools were used to assist the development. The final code was fully human-revised Signed-off-by: Javier Cerezo <javier.cerezo@um.es>
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: https://discuss.avogadro.cc/t/may-2026-development-updates/7449/1 |
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Add support for plotting conformer data against scan coordinates (selected as constraints) instead of only frame index, so that relaxed scan plots can be visualized
Add active conformer marker, which is synchronized with the molecule's actual current coordinates so the plot updates when the conformer changes from other tools.
Use Avogadro angle/dihedral utilities for coordinate evaluation, and refresh available X-axis options when constraints change.
Add optional dihedral unwrapping with a dialog toggle
DISCLAIMER: AI tools were used to assist the development. The final code was fully human-revised
Signed-off-by: Javier Cerezo javier.cerezo@um.es
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