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atom_vec_edpd.h
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Wed, Sep 25, 20:46

atom_vec_edpd.h
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/* -*- 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

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