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lammps/src/MOLECULE/atom_vec_template.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(template,AtomVecTemplate)
#else
#ifndef LMP_ATOM_VEC_TEMPLATE_H
#define LMP_ATOM_VEC_TEMPLATE_H
#include "atom_vec.h"
namespace LAMMPS_NS {
class AtomVecTemplate : public AtomVec {
public:
AtomVecTemplate(class LAMMPS *);
virtual ~AtomVecTemplate() {}
void process_args(int, char **);
void grow(int);
void grow_reset();
void copy(int, int, int);
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 *);
int pack_border_hybrid(int, int *, double *);
virtual void unpack_border(int, int, double *);
virtual void unpack_border_vel(int, int, double *);
int unpack_border_hybrid(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 *, tagint, char **);
int data_atom_hybrid(int, char **);
void pack_data(double **);
int pack_data_hybrid(int, double *);
void write_data(FILE *, int, double **);
int write_data_hybrid(FILE *, double *);
bigint memory_usage();
protected:
tagint *tag;
int *type,*mask;
tagint *image;
double **x,**v,**f;
tagint *molecule;
int *molindex,*molatom;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Molecule template ID for atom_style template does not exist
Self-explanatory.
E: Atom style template molecule must have atom types
The defined molecule(s) does not specify atom types.
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 ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid template index in Atoms section of data file
The template indices must be between 1 to N, where N is the number of
molecules in the template.
E: Invalid template atom in Atoms section of data file
The atom indices must be between 1 to N, where N is the number of
atoms in the template molecule the atom belongs to.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/
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