75 lines
1.6 KiB
C++
75 lines
1.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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CommandStyle(reset_mol_ids,ResetMolIDs)
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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 "pointers.h"
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namespace LAMMPS_NS {
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class ResetMolIDs : protected Pointers {
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public:
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ResetMolIDs(class LAMMPS *);
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~ResetMolIDs();
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void command(int, char **);
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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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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Reset_mol_ids command before simulation box is defined
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UNDOCUMENTED
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E: Can only use reset_mol_ids on molecular systems
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UNDOCUMENTED
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E: Illegal ... command
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UNDOCUMENTED
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E: Cannot use reset_mol_ids unless molecules have IDs
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UNDOCUMENTED
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E: Reset_mol_ids missing %d bond topology atom IDs - use comm_modify cutoff
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UNDOCUMENTED
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*/
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