Allow wider MODEL field to increase maximum number of models #342
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
Increases the maximum model sequence number to 99999999 (almost 100 million). The format of a MODEL record in a PDB file is specified as the string "MODEL ", some spaces and a 4-digit serial number. Due to the field width of four, the highest model number can only be 9999. However, this causes issues for some generated PDB files, such as converted MD trajetories with more than 9999 frames. This change "extends" the PDB format specificuation and uses the available space currently occupied by spaces.
|
Looks good, thanks! |
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Outdated suggestions cannot be applied.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.
Increases the maximum model sequence number to 99999999 (almost 100 million).
The format of a MODEL record in a PDB file is specified as the string "MODEL ", some spaces and a 4-digit serial number. Due to the field width of four, the highest model number can only be 9999. However, this causes issues for some generated PDB files, such as converted MD trajetories with more than 9999 frames.
This change "extends" the PDB format specification. This should be safe because previous behaviour is preserved for model numbers <= 9999 and only uses the space currently occupied by spaces between the MODEL string and the model sequence number.