59 lines
1.4 KiB
C++
59 lines
1.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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
|
|
// clang-format off
|
|
ComputeStyle(global/atom,ComputeGlobalAtom);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_GLOBAL_ATOM_H
|
|
#define LMP_COMPUTE_GLOBAL_ATOM_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputeGlobalAtom : public Compute {
|
|
public:
|
|
ComputeGlobalAtom(class LAMMPS *, int, char **);
|
|
~ComputeGlobalAtom() override;
|
|
void init() override;
|
|
void compute_peratom() override;
|
|
double memory_usage() override;
|
|
|
|
protected:
|
|
struct value_t {
|
|
int which;
|
|
int argindex;
|
|
std::string id;
|
|
union {
|
|
class Compute *c;
|
|
class Fix *f;
|
|
int v;
|
|
} val;
|
|
};
|
|
std::vector<value_t> values;
|
|
value_t reference;
|
|
|
|
int nmax, maxvector;
|
|
int *indices;
|
|
double *varatom;
|
|
double *vecglobal;
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|