78 lines
1.9 KiB
C++
78 lines
1.9 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 COMPUTE_CLASS
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// clang-format off
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ComputeStyle(dipole/chunk,ComputeDipoleChunk);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_DIPOLE_CHUNK_H
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#define LMP_COMPUTE_DIPOLE_CHUNK_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeDipoleChunk : public Compute {
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public:
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ComputeDipoleChunk(class LAMMPS *, int, char **);
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~ComputeDipoleChunk();
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void init();
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void compute_array();
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void lock_enable();
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void lock_disable();
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int lock_length();
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void lock(class Fix *, bigint, bigint);
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void unlock(class Fix *);
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double memory_usage();
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private:
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int nchunk, maxchunk;
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char *idchunk;
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class ComputeChunkAtom *cchunk;
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double *massproc, *masstotal;
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double *chrgproc, *chrgtotal;
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double **com, **comall;
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double **dipole, **dipoleall;
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int usecenter;
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void allocate();
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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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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Chunk/atom compute does not exist for compute dipole/chunk
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Self-explanatory.
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E: Compute dipole/chunk does not use chunk/atom compute
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The style of the specified compute is not chunk/atom.
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*/
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