plumed / plumed2

Development version of plumed 2
https://www.plumed.org
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Fix for output of ADAPTIVE_PATH #1147

Closed gtribello closed 4 weeks ago

gtribello commented 4 weeks ago
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
Copyright
Tests
gtribello commented 4 weeks ago

I think this change is uncontroversial @GiovanniBussi. If you can accept the PR as soon as possible that would be great.

GiovanniBussi commented 4 weeks ago

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

GiovanniBussi commented 4 weeks ago

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

gtribello commented 4 weeks ago

@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 commented 4 weeks ago

@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 commented 4 weeks ago

Redone but based on 2.10