mirror of https://github.com/lammps/lammps.git
42 lines
1.1 KiB
C++
42 lines
1.1 KiB
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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#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 compute_peratom();
|
|
int memory_usage();
|
|
|
|
private:
|
|
int nmax,maxneigh;
|
|
double *distsq;
|
|
int *nearest;
|
|
double *centro;
|
|
|
|
void select(int, int, double *);
|
|
void select2(int, int, double *, int *);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|