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Add ability to save individual energy components with energy decomposition #1131

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Merged
drroe merged 15 commits into from
Feb 24, 2025
Merged

Add ability to save individual energy components with energy decomposition #1131

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3c2d911
Start saving energy components
drroe Feb 21, 2025
bae8bb7
Add flag for saving energy components
Feb 24, 2025
cf2f9a8
Do component accumulation. Add keyword
Feb 24, 2025
ae3d96c
Add -p flag so no error if directory exists
Feb 24, 2025
86046a9
Make directory creation silent
Feb 24, 2025
978438a
Add output sets for energy components
Feb 24, 2025
e0ef53c
Add MPI reduction for energy components
Feb 24, 2025
5a654f1
Add basic components test
Feb 24, 2025
2cad1ae
Should be += to avoid blowing away other components
Feb 24, 2025
5b2d7dd
Add tz2 components test
Feb 24, 2025
cbfd2f4
Add entry for new keyword 'savecomponents' for 'enedecomp'
Feb 24, 2025
2eb3149
Update manual
Feb 24, 2025
f19487f
Update manual
Feb 24, 2025
32dea21
Update checksum
Feb 24, 2025
7af43cf
6.29.10. Revision bump for adding 'savecomponents' keyword to 'enedec…
Feb 24, 2025
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Binary file modified doc/CpptrajManual.pdf
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2 changes: 1 addition & 1 deletion doc/DocumentChecksums.txt
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Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
b37726e7a841f6fc695ecd7fb040ffbf CpptrajDevelopmentGuide.lyx
1f4d9c647b6717314560290a4d3f9f06 cpptraj.lyx
a39607942c916369bcba6dfa9109f18b cpptraj.lyx
5d9b5b5ed47a3ded57b6464df99b3585 CpptrajManual.lyx
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