58 lines
1.5 KiB
C++
58 lines
1.5 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(bond/local,ComputeBondLocal);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_BOND_LOCAL_H
|
|
#define LMP_COMPUTE_BOND_LOCAL_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputeBondLocal : public Compute {
|
|
public:
|
|
ComputeBondLocal(class LAMMPS *, int, char **);
|
|
~ComputeBondLocal() override;
|
|
void init() override;
|
|
void compute_local() override;
|
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
|
void unpack_forward_comm(int, int, double *) override;
|
|
double memory_usage() override;
|
|
|
|
private:
|
|
int nvalues, nvar, ncount, setflag;
|
|
|
|
int singleflag, velflag, ghostvelflag, initflag;
|
|
int dvar;
|
|
int *bstyle, *bindex, *vvar;
|
|
char *dstr;
|
|
char **vstr;
|
|
|
|
int nmax;
|
|
double *vlocal;
|
|
double **alocal;
|
|
|
|
int compute_bonds(int);
|
|
void reallocate(int);
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|