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compute_cna_atom.h
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Fri, Nov 8, 09:45

compute_cna_atom.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(cna/atom,ComputeCNAAtom)
#else
#ifndef LMP_COMPUTE_CNA_ATOM_H
#define LMP_COMPUTE_CNA_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeCNAAtom : public Compute {
public:
ComputeCNAAtom(class LAMMPS *, int, char **);
~ComputeCNAAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
private:
int nmax;
double cutsq;
class NeighList *list;
int **nearest;
int *nnearest;
double *pattern;
};
}
#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 cna/atom requires a pair style be defined
Self-explanatory.
E: Compute cna/atom cutoff is longer than pairwise cutoff
Self-explanatory.
W: Compute cna/atom cutoff may be too large to find ghost atom neighbors
The neighbor cutoff used may not encompass enough ghost atoms
to perform this operation correctly.
W: More than one compute cna/atom defined
It is not efficient to use compute cna/atom more than once.
W: Too many neighbors in CNA for %d atoms
More than the maximum # of neighbors was found multiple times. This
was unexpected.
W: Too many common neighbors in CNA %d times
More than the maximum # of neighbors was found multiple times. This
was unexpected.
*/

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