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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(fragment/atom,ComputeFragmentAtom)
#else
#ifndef LMP_COMPUTE_FRAGMENT_ATOM_H
#define LMP_COMPUTE_FRAGMENT_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeFragmentAtom : public Compute {
public:
ComputeFragmentAtom(class LAMMPS *, int, char **);
~ComputeFragmentAtom();
void init();
void compute_peratom();
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
private:
int nmax,commflag;
double *fragmentID;
};
}
#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 fragment/atom used when bonds are not allowed
UNDOCUMENTED
E: Cannot use compute fragment/atom unless atoms have IDs
Atom IDs are used to identify fragments.
E: Compute fragment/atom requires a bond style to be defined
This is so that a bond list is generated which is used to find fragments.
W: More than one compute fragment/atom
It is not efficient to use compute fragment/atom more than once.
*/