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atom_vec_awsemmd.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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(awsemmd,AtomVecAWSEM)
#else
#ifndef LMP_ATOM_VEC_AWSEM_H
#define LMP_ATOM_VEC_AWSEM_H
#include "atom_vec.h"
namespace LAMMPS_NS {
class AtomVecAWSEM : public AtomVec {
public:
AtomVecAWSEM(class LAMMPS *);
virtual ~AtomVecAWSEM() {}
virtual void grow(int);
virtual void grow_reset();
virtual 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 *);
virtual int pack_reverse(int, int, double *);
virtual 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 int pack_border_hybrid(int, int *, double *);
virtual void unpack_border(int, int, double *);
virtual void unpack_border_vel(int, int, double *);
virtual int unpack_border_hybrid(int, int, double *);
virtual int pack_exchange(int, double *);
virtual int unpack_exchange(double *);
virtual int size_restart();
virtual int pack_restart(int, double *);
virtual int unpack_restart(double *);
virtual void create_atom(int, double *);
virtual void data_atom(double *, imageint, char **);
virtual int data_atom_hybrid(int, char **);
virtual void pack_data(double **);
virtual int pack_data_hybrid(int, double *);
virtual void write_data(FILE *, int, double **);
virtual int write_data_hybrid(FILE *, double *);
virtual bigint memory_usage();
tagint *residue;
protected:
tagint *tag;
int *type,*mask;
imageint *image;
double **x,**v,**f;
double *q;
tagint *molecule;
int **nspecial;
tagint **special;
int *num_bond;
int **bond_type;
tagint **bond_atom;
int *num_angle;
int **angle_type;
tagint **angle_atom1,**angle_atom2,**angle_atom3;
int *num_dihedral;
int **dihedral_type;
tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4;
int *num_improper;
int **improper_type;
tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4;
};
}
#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 type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/