Add ability to save individual energy components with energy decomposition #1131
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Outdated suggestions cannot be applied.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.
V6.29.10.
Adds the
savecomponents
keyword to theenedecomp
action, allowing the individual energy components (bonds, angles, dihedrals, etc.) to be calculated per-atom as well as the total energy. Adds 2 tests and updates the manual.Also makes a small fix to Makefiles when installing include files for libcpptraj (no longer print an error if the directory already exists).