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compute_erotate_sphere_atom.h
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Tue, Oct 8, 00:43
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rLAMMPS lammps
compute_erotate_sphere_atom.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 COMPUTE_CLASS
ComputeStyle
(
erotate
/
sphere
/
atom
,
ComputeErotateSphereAtom
)
#else
#ifndef LMP_COMPUTE_EROTATE_SPHERE_ATOM_H
#define LMP_COMPUTE_EROTATE_SPHERE_ATOM_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeErotateSphereAtom
:
public
Compute
{
public:
ComputeErotateSphereAtom
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeErotateSphereAtom
();
void
init
();
void
compute_peratom
();
double
memory_usage
();
private:
int
nmax
;
double
pfactor
;
double
*
erot
;
};
}
#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 erotate/sphere/atom requires atom style sphere
Self-explanatory.
W: More than one compute erotate/sphere/atom
It is not efficient to use compute erorate/sphere/atom more than once.
*/
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