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atom_vec.h
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Fri, Jun 28, 23:44

atom_vec.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef FOO_H
#define FOO_H
#include "pointers.h"
namespace LAMMPS_NS {
class AtomVec : protected Pointers {
public:
int molecular; // 0 = atomic, 1 = molecular system
int bonds_allow,angles_allow; // 1 if bonds, angles are used
int dihedrals_allow,impropers_allow; // 1 if dihedrals, impropers used
int mass_type; // 1 if per-type masses
int shape_type; // 1 if per-type shape array
int dipole_type; // 1 if per-type dipole moments
int comm_x_only; // 1 if only exchange x in forward comm
int comm_f_only; // 1 if only exchange f in reverse comm
int ghost_velocity; // 1 if ghost atoms store velocity
int size_comm; // # of values per atom in comm
int size_reverse; // # in reverse comm
int size_border; // # in border comm
int size_data_atom; // number of values in Atom line
int size_data_vel; // number of values in Velocity line
int xcol_data; // column (1-N) where x is in Atom line
AtomVec(class LAMMPS *, int, char **);
virtual ~AtomVec() {}
virtual void init() {}
virtual void grow(int) = 0;
virtual void reset_special() {}
virtual void copy(int, int) = 0;
virtual int pack_comm(int, int *, double *, int, int *) = 0;
virtual int pack_comm_one(int, double *) {return 0;}
virtual void unpack_comm(int, int, double *) = 0;
virtual int unpack_comm_one(int, double *) {return 0;}
virtual int pack_reverse(int, int, double *) = 0;
virtual int pack_reverse_one(int, double *) {return 0;}
virtual void unpack_reverse(int, int *, double *) = 0;
virtual int unpack_reverse_one(int, double *) {return 0;}
virtual int pack_border(int, int *, double *, int, int *) = 0;
virtual int pack_border_one(int, double *) {return 0;}
virtual void unpack_border(int, int, double *) = 0;
virtual int unpack_border_one(int, double *) {return 0;}
virtual int pack_exchange(int, double *) = 0;
virtual int unpack_exchange(double *) = 0;
virtual int size_restart() = 0;
virtual int pack_restart(int, double *) = 0;
virtual int unpack_restart(double *) = 0;
virtual void create_atom(int, double *) = 0;
virtual void data_atom(double *, int, char **) = 0;
virtual int data_atom_hybrid(int, char **) = 0;
virtual void data_vel(int, char **);
virtual int data_vel_hybrid(int, char **) {return 0;}
virtual double memory_usage() = 0;
protected:
int nmax; // local copy of atom->nmax
};
}
#endif

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