49 lines
1.4 KiB
C++
49 lines
1.4 KiB
C++
/* -*- 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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#ifdef COMPUTE_CLASS
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// clang-format off
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ComputeStyle(msd,ComputeMSD);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_MSD_H
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#define LMP_COMPUTE_MSD_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeMSD : public Compute {
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public:
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ComputeMSD(class LAMMPS *, int, char **);
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~ComputeMSD() override;
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void init() override;
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void compute_vector() override;
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void set_arrays(int) override;
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protected:
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int comflag; // comflag = 1 if reference moves with center of mass
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int avflag; // avflag = 1 if using average position as reference
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int naverage; // number of samples for average position
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bigint nmsd;
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double masstotal;
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char *id_fix;
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class FixStoreAtom *fix;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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