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compute_centro_atom.h
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Sun, Nov 10, 22:27

compute_centro_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(centro/atom,ComputeCentroAtom)
#else
#ifndef COMPUTE_CENTRO_ATOM_H
#define COMPUTE_CENTRO_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeCentroAtom : public Compute {
public:
ComputeCentroAtom(class LAMMPS *, int, char **);
~ComputeCentroAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
private:
int nmax,maxneigh,nnn;
double *distsq;
int *nearest;
class NeighList *list;
double *centro;
int axes_flag;
void select(int, int, double *);
void select2(int, int, double *, 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 centro/atom requires a pair style be defined
This is because the computation of the centro-symmetry values
uses a pairwise neighbor list.
W: More than one compute centro/atom
It is not efficient to use compute centro/atom more than once.
*/

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