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compute_gyration.cpp
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Fri, Oct 18, 12:59
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Sun, Oct 20, 12:59 (2 d)
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rLAMMPS lammps
compute_gyration.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "compute_gyration.h"
#include "update.h"
#include "group.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR,"Illegal compute gyration command");
scalar_flag = 1;
extscalar = 0;
}
/* ---------------------------------------------------------------------- */
void ComputeGyration::init()
{
masstotal = group->mass(igroup);
}
/* ---------------------------------------------------------------------- */
double ComputeGyration::compute_scalar()
{
invoked_scalar = update->ntimestep;
double xcm[3];
group->xcm(igroup,masstotal,xcm);
scalar = group->gyration(igroup,masstotal,xcm);
return scalar;
}
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