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compute_cna_atom.h
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Thu, Sep 26, 01:24
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Sat, Sep 28, 01:24 (2 d)
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rLAMMPS lammps
compute_cna_atom.h
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/* ----------------------------------------------------------------------
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
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