Molecular modeling is a multifaceted process. Whether you’re analyzing protein-ligand interactions, fine-tuning conformations, or designing complex molecular systems, mistakes are inevitable. Accidentally moved an atom? Changed a property you didn’t intend to? It happens—but SAMSON’s history functionality has your back. By leveraging undo and redo features, you can confidently experiment without the fear of making irreversible errors.
Why It Matters
In molecular modeling, even a minor unintended action can disrupt your workflow or invalidate your results. For instance, altering a molecule’s geometry or deleting a node by mistake could lead to hours of additional work. A robust solution to safely navigate through mistakes ensures both efficiency and peace of mind during such intricate workflows.
What SAMSON Offers
SAMSON provides a history-based solution to tackle these challenges:
- Undo: Instantly revert the last action—whether it’s a node selection, property adjustment, or measurement creation.
- Redo: Move forward after reverting a previous action, saving time by not having to reconstruct changes.
This approach allows molecular modelers to try different strategies without hesitation, exploring structural modifications or measurements freely while having a reliable safety net.
Example Use Case
Imagine you’re exploring a protein structure and decide to measure distances between atoms to investigate binding pocket dimensions. During this process, you mistakenly delete part of the structure after selecting nodes. Instead of starting over, simply use the undo feature to instantly restore the deleted section. You can then redo the deletion if necessary or proceed safely without disruptions.
How to Use Undo and Redo
- Perform any action—such as selecting nodes, changing properties, or adding measurements.
- If the result isn’t as expected, press
Ctrl + Z(Windows) orCmd + Z(Mac) to undo the last action. - If you change your mind again, press
Ctrl + Y(Windows) orCmd + Shift + Z(Mac) to redo the undone action.
This functionality integrates seamlessly into the workflow, ensuring uninterrupted exploration.
When to Use It
You’re most likely to use SAMSON’s history features in scenarios such as:
- Testing different node selections for analysis without losing track of your original selections.
- Adjusting molecular geometries and properties iteratively to observe their impact.
- Safely exploring the impact of edits on complex systems before committing to final changes.
Recommended Next Steps
For an in-depth view of these features and examples, refer to the History section in the SAMSON documentation. It explains how you can use undo and redo in combination with selecting, measuring, and structural editing tasks to enhance your molecular modeling experience.
To dive deeper into working with molecular structures, visit the full guide at SAMSON’s documentation page.
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Get SAMSON now at www.samson-connect.net.