Fix to ves_md_linearexpansion with periodic potential #649
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Codecov Report
@@ Coverage Diff @@
## master #649 +/- ##
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Coverage 85.62% 85.62%
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Files 582 582
Lines 45971 45971
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Hits 39361 39361
Misses 6610 6610
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Looks reasonable to me. @valsson do you confirm? Thanks! Giovanni |
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Yes, I approve of the PR. Omar |
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Description
The periodic boundary conditions of the ves_md_linearexpansion tool previously shifted the potential range so it is symmetric with respect to the origin. (Example:
[0,1] -> [-0.5,0.5])This PR changes the way the pbc is calculated, so if the specified range is not symmetric, it is actually kept.
Also includes a new regtest to verify the correct behaviour.
This should not change any simulations where a symmetric range was specified, so it is fully backwards compatible.
The VES maintainer @valsson has seen and agreed to the changes.
Target release
I would like my code to appear in release v2.5 and all newer
Type of contribution
Copyright
I agree to transfer the copyright of the code I have written to the PLUMED developers or to the author of the code I am modifying.
the module I added or modified contains a
COPYRIGHTfile with the correct license information. Code should be released under an open source license. I also used the commandcd src && ./header.sh mymodulenamein order to make sure the headers of the module are correct.Tests