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atom_vec_hybrid.h
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Fri, Nov 1, 12:49

atom_vec_hybrid.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(hybrid,AtomVecHybrid)
#else
#ifndef LMP_ATOM_VEC_HYBRID_H
#define LMP_ATOM_VEC_HYBRID_H
#include <stdio.h>
#include "atom_vec.h"
namespace LAMMPS_NS {
class AtomVecHybrid : public AtomVec {
public:
int nstyles;
class AtomVec **styles;
char **keywords;
AtomVecHybrid(class LAMMPS *);
~AtomVecHybrid();
void process_args(int, char **);
void init();
void grow(int);
void grow_reset();
void copy(int, int, int);
void clear_bonus();
void force_clear(int, size_t);
int pack_comm(int, int *, double *, int, int *);
int pack_comm_vel(int, int *, double *, int, int *);
void unpack_comm(int, int, double *);
void unpack_comm_vel(int, int, double *);
int pack_reverse(int, int, double *);
void unpack_reverse(int, int *, double *);
int pack_border(int, int *, double *, int, int *);
int pack_border_vel(int, int *, double *, int, int *);
void unpack_border(int, int, double *);
void unpack_border_vel(int, int, double *);
int pack_exchange(int, double *);
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 **);
int data_atom_hybrid(int, char **) {return 0;}
void data_vel(int, char **);
void pack_data(double **);
void write_data(FILE *, int, double **);
void pack_vel(double **);
void write_vel(FILE *, int, double **);
int property_atom(char *);
void pack_property_atom(int, double *, int, int);
bigint memory_usage();
private:
tagint *tag;
int *type,*mask;
imageint *image;
double **x,**v,**f;
double **omega,**angmom;
int nallstyles;
char **allstyles;
void build_styles();
int known_style(char *);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Atom style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Atom style hybrid cannot use same atom style twice
Self-explanatory.
E: Cannot mix molecular and molecule template atom styles
Self-explanatory.
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

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