Enhance PDB File Import to Support Trajectory Data in Avogadro #1659
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
Thanks for opening this pull request! Please check out our contributing guidelines and check for the automated tests. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Pull Request #1524
This PR updates
pdbformat.cppto improve the handling of PDB trajectories, aligning with community guidelines for file processing without integrating GUI elements. Key enhancements include:Frame Separation with ENDMDL: Implements detection of
ENDMDLto identify and separate frames within PDB trajectories, enabling accurate animation and analysis of sequential models.Frame Position Storage: Accumulates atomic positions per frame until
ENDMDL, then stores these as distinct frames in the molecule, facilitating correct trajectory visualization.Final Frame Processing: Ensures the last set of positions is added as a frame, improving robustness in handling diverse PDB files.
Closes #1524.