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topology should be synchronized automatically #231

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fweik opened this issue Apr 21, 2015 · 3 comments
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topology should be synchronized automatically #231

fweik opened this issue Apr 21, 2015 · 3 comments
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@fweik
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fweik commented Apr 21, 2015

Thu 12 Jun 2014 04:05:58 PM CEST, original submission:
At the moment, one has to manually call "analyze set topo_part_sync" to match the topology information stored with the particles and the topology array. This was long ago decided as the synchronization involves a loop over all particles, but really should be done automatically directly after the "analyze set ..." commands.
Otherwise, we would need to check for all analysis functions that use mol_ids and clarify that "analyze set" is not sufficient for them to work, which is really non-obvious.
In addition, this probably means that the mol_id should be a read-only property, since synchronizing back from particle mol_ids will be PITA.

@fweik
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fweik commented Apr 21, 2015

Wed 25 Jun 2014 03:05:45 PM CEST, comment #1:
Fix in my github repo.
The "analyze set" variants now result in an immedate synchronization of topology across nodes.

@fweik fweik added the Bug label May 5, 2015
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fweik commented May 28, 2015

@RudolfWeeber is that merged?

@fweik fweik added this to the Espresso 3.3.1 milestone May 28, 2015
@fweik fweik modified the milestones: Espresso 3.3.1, Espresso 4.0 Mar 16, 2016
@RudolfWeeber
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This is probably fixed by e940cdf. Clsoing for now

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