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Viewing changes to src/compute_msd.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2013-11-20 22:41:36 UTC
  • mfrom: (1.2.2)
  • Revision ID: package-import@ubuntu.com-20131120224136-tzx7leh606fqnckm
Tags: 0~20131119.git7162cf0-1
* [e65b919] Imported Upstream version 0~20131119.git7162cf0
* [f7bddd4] Fix some problems, introduced by upstream recently.
* [3616dfc] Use wrap-and-sort script.
* [7e92030] Ignore quilt dir

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src/compute_msd.cpp
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#include "group.h"
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#include "domain.h"
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#include "modify.h"
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#include "fix.h"
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#include "fix_store.h"
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#include "error.h"
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  // nmsd = # of atoms in group
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  int *mask = atom->mask;
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  int nlocal = atom->nlocal;
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  nmsd = 0;
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  for (int i = 0; i < nlocal; i++)
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    if (mask[i] & groupbit) nmsd++;
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  int nmsd_all;
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  MPI_Allreduce(&nmsd,&nmsd_all,1,MPI_INT,MPI_SUM,world);
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  nmsd = nmsd_all;
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  nmsd = group->count(igroup);
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  masstotal = group->mass(igroup);
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}
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