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Fix for output of ADAPTIVE_PATH #1147

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Description

This change ensures that when you output the newly fitted path that you get by running the ADAPTIVE_PATH method the output pdb file contains the same residue numbers, beta and occupancy values as the input path. The change to mapping/rt-adapt-alt-rmsd comes about becuase the residue numbers in the output are now correctly coppied from the input

Target release

I would like my code to appear in release 2.10

Type of contribution
  • changes to code or doc authored by PLUMED developers, or additions of code in the core or within the default modules
  • changes to a module not authored by you
  • new module contribution or edit of a module authored by you
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 COPYRIGHT file with the correct license information. Code should be released under an open source license. I also used the command cd src && ./header.sh mymodulename in order to make sure the headers of the module are correct.
Tests
  • I added a new regtest or modified an existing regtest to validate my changes.
  • I verified that all regtests are passed successfully on GitHub Actions.

This change ensures that when you output the newly fitted path that you get by running the
ADAPTIVE_PATH method the output pdb file contains the same residue numbers, beta and occupancy
values as the input path.  The change to mapping/rt-adapt-alt-rmsd comes about becuase the
residue numbers in the output are now correctly coppied from the input
@gtribello
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I think this change is uncontroversial @GiovanniBussi. If you can accept the PR as soon as possible that would be great.

@GiovanniBussi
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OK for me! Is this to be fixed also in v2.9? Or is that already ok?

@GiovanniBussi
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And: the current PR is on master, maybe should be retargeted to 2.10

@gtribello
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@GiovanniBussi To retarget it on 2.10 do I just make a new branch off 2.10 and cherry-pick this commit onto it?

@GiovanniBussi
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@GiovanniBussi To retarget it on 2.10 do I just make a new branch off 2.10 and cherry-pick this commit onto it?

Yes

@gtribello gtribello closed this Oct 29, 2024
@gtribello
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Redone but based on 2.10

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3 participants