[ESPResSo-devel] [bug #40373] VIRTUAL_SITES_COM and sortpartcfg()

[Rudolf Weeber]

URL:
  <http://savannah.nongnu.org/bugs/?40373>

                 Summary: VIRTUAL_SITES_COM and sortpartcfg()
                 Project: ESPResSo
            Submitted by: rudolfweeber
            Submitted on: Fri 25 Oct 2013 07:04:41 PM CEST
                Category: None
                Severity: 3 - Normal
                  Status: None
             Assigned to: None
             Open/Closed: Open
         Discussion Lock: Any
                 Release: None
           Fixed Release: None

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Details:

Hi,

sortpartcfg() requies requries that the particles are numbered sequentially
with no gaps.
The function checks and returns an error but not all calls to it (in
particular not updatepartcfg()) catch it.
It is only called when VIRTUAL_SITES are compiled in.

the sorting of partcfg[] is used by update_mol_pos_cfg() for both vs
implementations as well as a number of analysis routines for
VIRTUAL_SITES_COM.





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