62 lines
1.6 KiB
C++
62 lines
1.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
The LAMMPS Developers, 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(coord/atom,ComputeCoordAtom);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_COORD_ATOM_H
|
|
#define LMP_COMPUTE_COORD_ATOM_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputeCoordAtom : public Compute {
|
|
public:
|
|
ComputeCoordAtom(class LAMMPS *, int, char **);
|
|
~ComputeCoordAtom() override;
|
|
void init() override;
|
|
void init_list(int, class NeighList *) override;
|
|
void compute_peratom() override;
|
|
int pack_forward_comm(int, int *, double *, int, int *) override;
|
|
void unpack_forward_comm(int, int, double *) override;
|
|
double memory_usage() override;
|
|
enum { NONE, CUTOFF, ORIENT };
|
|
|
|
protected:
|
|
int nmax, ncol;
|
|
double cutsq;
|
|
class NeighList *list;
|
|
|
|
int *typelo, *typehi;
|
|
double *cvec;
|
|
double **carray;
|
|
|
|
char *group2;
|
|
int jgroup, jgroupbit;
|
|
|
|
class ComputeOrientOrderAtom *c_orientorder;
|
|
char *id_orientorder;
|
|
double threshold;
|
|
double **normv;
|
|
int cstyle, nqlist, l;
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|