52 lines
1.4 KiB
C++
52 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(centro/atom,ComputeCentroAtom);
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// clang-format on
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#else
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#ifndef COMPUTE_CENTRO_ATOM_H
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#define COMPUTE_CENTRO_ATOM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeCentroAtom : public Compute {
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public:
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ComputeCentroAtom(class LAMMPS *, int, char **);
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~ComputeCentroAtom() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nmax, maxneigh, nnn;
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double *distsq;
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int *nearest;
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class NeighList *list;
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double *centro;
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int axes_flag;
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void select(int, int, double *);
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void select2(int, int, double *, int *);
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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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