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lammps/src/USER-REAXC/compute_spec_atom.h
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compute_spec_atom.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Labo0ratories
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 COMPUTE_CLASS
ComputeStyle(SPEC/ATOM,ComputeSpecAtom)
#else
#ifndef LMP_COMPUTE_SPEC_ATOM_H
#define LMP_COMPUTE_SPEC_ATOM_H
#include "compute.h"
#include "pointers.h"
namespace LAMMPS_NS {
class ComputeSpecAtom : public Compute {
public:
ComputeSpecAtom(class LAMMPS *, int, char **);
~ComputeSpecAtom();
void init() {}
void compute_peratom();
double memory_usage();
private:
int nvalues;
int nmax;
double *vector;
double **array;
double *buf;
double *vbuf;
typedef void (ComputeSpecAtom::*FnPtrPack)(int);
FnPtrPack *pack_choice;
void pack_q(int);
void pack_x(int);
void pack_y(int);
void pack_z(int);
void pack_vx(int);
void pack_vy(int);
void pack_vz(int);
void pack_abo01(int);
void pack_abo02(int);
void pack_abo03(int);
void pack_abo04(int);
void pack_abo05(int);
void pack_abo06(int);
void pack_abo07(int);
void pack_abo08(int);
void pack_abo09(int);
void pack_abo10(int);
void pack_abo11(int);
void pack_abo12(int);
void pack_abo13(int);
void pack_abo14(int);
void pack_abo15(int);
void pack_abo16(int);
void pack_abo17(int);
void pack_abo18(int);
void pack_abo19(int);
void pack_abo20(int);
void pack_abo21(int);
void pack_abo22(int);
void pack_abo23(int);
void pack_abo24(int);
class PairReaxC *reaxc;
};
}
#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: Compute reaxc/atom for atom reaxc that isn't allocated
Self-explanatory.
E: Invalid keyword in compute reaxc/atom command
Self-explanatory.
*/
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