51 lines
1.4 KiB
C++
51 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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Steve Plimpton, sjplimp@sandia.gov
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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 COMMAND_CLASS
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// clang-format off
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CommandStyle(reset_mol_ids,ResetMolIDs);
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// clang-format on
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#else
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#ifndef LMP_RESET_MOL_IDS_H
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#define LMP_RESET_MOL_IDS_H
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#include "command.h"
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namespace LAMMPS_NS {
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class ResetMolIDs : public Command {
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public:
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ResetMolIDs(class LAMMPS *);
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~ResetMolIDs() override;
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void command(int, char **) override;
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void create_computes(char *, char *);
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void reset();
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private:
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std::string idfrag, idchunk;
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int nchunk;
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int groupbit;
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int compressflag; // 1 = contiguous values for new IDs
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int singleflag; // 0 = mol IDs of single atoms set to 0
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tagint offset; // offset for contiguous mol ID values
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class ComputeFragmentAtom *cfa;
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class ComputeChunkAtom *cca;
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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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