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lammps/src/atom_vec_ellipsoid.h
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atom_vec_ellipsoid.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.
------------------------------------------------------------------------- */
#ifdef ATOM_CLASS
AtomStyle(ellipsoid,AtomVecEllipsoid)
#else
#ifndef LMP_ATOM_VEC_ELLIPSOID_H
#define LMP_ATOM_VEC_ELLIPSOID_H
#include "atom_vec.h"
namespace LAMMPS_NS {
class AtomVecEllipsoid : public AtomVec {
public:
struct Bonus {
double shape[3];
double quat[4];
int ilocal;
};
struct Bonus *bonus;
AtomVecEllipsoid(class LAMMPS *, int, char **);
~AtomVecEllipsoid();
void grow(int);
void grow_reset();
void copy(int, int, int);
int pack_comm(int, int *, double *, int, int *);
int pack_comm_vel(int, int *, double *, int, int *);
int pack_comm_hybrid(int, int *, double *);
void unpack_comm(int, int, double *);
void unpack_comm_vel(int, int, double *);
int unpack_comm_hybrid(int, int, double *);
int pack_reverse(int, int, double *);
int pack_reverse_hybrid(int, int, double *);
void unpack_reverse(int, int *, double *);
int unpack_reverse_hybrid(int, int *, double *);
int pack_border(int, int *, double *, int, int *);
int pack_border_vel(int, int *, double *, int, int *);
int pack_border_hybrid(int, int *, double *);
void unpack_border(int, int, double *);
void unpack_border_vel(int, int, double *);
int unpack_border_hybrid(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 *, int, char **);
int data_atom_hybrid(int, char **);
void data_vel(int, char **);
int data_vel_hybrid(int, char **);
bigint memory_usage();
// manipulate Bonus data structure for extra atom info
void clear_bonus();
void data_atom_bonus(int, char **);
// unique to AtomVecEllipsoid
void set_shape(int, double, double, double);
private:
int *tag,*type,*mask,*image;
double **x,**v,**f;
double *rmass;
double **angmom,**torque;
int *ellipsoid;
int nlocal_bonus,nghost_bonus,nmax_bonus;
void grow_bonus();
void copy_bonus(int, int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
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 atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
E: Invalid density in Atoms section of data file
Density value cannot be <= 0.0.
E: Assigning ellipsoid parameters to non-ellipsoid atom
Self-explanatory.
E: Invalid shape in Ellipsoids section of data file
Self-explanatory.
*/
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