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

From: Axel Arnold
Subject: [ESPResSo-devel] [bug #42545] topology should be synchronized automatically
Date: Thu, 12 Jun 2014 14:05:59 +0000
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:29.0) Gecko/20100101 Firefox/29.0


                 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



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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