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lammps/src/compute_property_chunk.h
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compute_property_chunk.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(property/chunk,ComputePropertyChunk)
#else
#ifndef LMP_COMPUTE_CHUNK_MOLECULE_H
#define LMP_COMPUTE_CHUNK_MOLECULE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePropertyChunk : public Compute {
public:
ComputePropertyChunk(class LAMMPS *, int, char **);
~ComputePropertyChunk();
void init();
void compute_vector();
void compute_array();
void lock_enable();
void lock_disable();
int lock_length();
void lock(class Fix *, bigint, bigint);
void unlock(class Fix *);
double memory_usage();
private:
int nchunk,maxchunk;
char *idchunk;
class ComputeChunkAtom *cchunk;
int *ichunk;
int nvalues,countflag;
double *buf;
int *count_one,*count_all;
void allocate();
typedef void (ComputePropertyChunk::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_count(int);
void pack_id(int);
void pack_coord1(int);
void pack_coord2(int);
void pack_coord3(int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute chunk/atom stores no IDs for compute property/chunk
It will only store IDs if its compress option is enabled.
E: Compute chunk/atom stores no coord1 for compute property/chunk
Only certain binning options for comptue chunk/atom store coordinates.
E: Compute chunk/atom stores no coord2 for compute property/chunk
Only certain binning options for comptue chunk/atom store coordinates.
E: Compute chunk/atom stores no coord3 for compute property/chunk
Only certain binning options for comptue chunk/atom store coordinates.
E: Invalid keyword in compute property/chunk command
Self-explanatory.
E: Chunk/atom compute does not exist for compute property/chunk
Self-explanatory.
E: Compute property/chunk does not use chunk/atom compute
The style of the specified compute is not chunk/atom.
*/
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