69 lines
2.1 KiB
C++
69 lines
2.1 KiB
C++
/* -*- 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 ATOM_CLASS
|
|
|
|
AtomStyle(edpd,AtomVecEDPD)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_ATOM_VEC_EDPD_H
|
|
#define LMP_ATOM_VEC_EDPD_H
|
|
|
|
#include "atom_vec.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class AtomVecEDPD : public AtomVec {
|
|
public:
|
|
AtomVecEDPD(class LAMMPS *);
|
|
virtual ~AtomVecEDPD() {}
|
|
void grow(int);
|
|
void grow_reset();
|
|
void copy(int, int, int);
|
|
void force_clear(int, size_t);
|
|
virtual int pack_comm(int, int *, double *, int, int *);
|
|
virtual int pack_comm_vel(int, int *, double *, int, int *);
|
|
virtual void unpack_comm(int, int, double *);
|
|
virtual void unpack_comm_vel(int, int, double *);
|
|
int pack_reverse(int, int, double *);
|
|
void unpack_reverse(int, int *, double *);
|
|
virtual int pack_border(int, int *, double *, int, int *);
|
|
virtual int pack_border_vel(int, int *, double *, int, int *);
|
|
virtual void unpack_border(int, int, double *);
|
|
virtual void unpack_border_vel(int, int, double *);
|
|
virtual int pack_exchange(int, double *);
|
|
virtual int unpack_exchange(double *);
|
|
int size_restart();
|
|
int pack_restart(int, double *);
|
|
int unpack_restart(double *);
|
|
void create_atom(int, double *);
|
|
void data_atom(double *, imageint, char **);
|
|
void pack_data(double **);
|
|
void write_data(FILE *, int, double **);
|
|
bigint memory_usage();
|
|
|
|
protected:
|
|
tagint *tag;
|
|
int *type,*mask;
|
|
imageint *image;
|
|
double **x,**v,**f;
|
|
double **vest; // store intermediate velocity for using mvv integrator
|
|
double *edpd_temp,*edpd_flux,*edpd_cv; // temperature, heat flux, and heat capacity
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|