57 lines
1.6 KiB
C++
57 lines
1.6 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "compute_com.h"
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#include "error.h"
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#include "group.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
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{
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if (narg != 3) error->all(FLERR, "Illegal compute com command");
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vector_flag = 1;
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size_vector = 3;
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extvector = 0;
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vector = new double[size_vector];
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}
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/* ---------------------------------------------------------------------- */
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ComputeCOM::~ComputeCOM()
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{
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delete[] vector;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeCOM::init()
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{
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masstotal = group->mass(igroup);
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}
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/* ---------------------------------------------------------------------- */
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void ComputeCOM::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (group->dynamic[igroup]) masstotal = group->mass(igroup);
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group->xcm(igroup, masstotal, vector);
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}
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