[ESPResSo-devel] [bug #42545] topology should be synchronized automatically

[Axel Arnold]

URL:
  <http://savannah.nongnu.org/bugs/?42545>

                 Summary: topology should be synchronized automatically
                 Project: ESPResSo
            Submitted by: arnolda
            Submitted on: Thu 12 Jun 2014 02:05:58 PM GMT
                Category: Simulation core
                Severity: 2 - Minor
                  Status: Confirmed
             Assigned to: None
             Open/Closed: Open
         Discussion Lock: Any
                 Release: 3.3.0
           Fixed Release: None

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Details:

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.




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