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compute_msd.h
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Sat, Oct 5, 22:33
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rLAMMPS lammps
compute_msd.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
(
msd
,
ComputeMSD
)
#else
#ifndef LMP_COMPUTE_MSD_H
#define LMP_COMPUTE_MSD_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeMSD
:
public
Compute
{
public:
ComputeMSD
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
ComputeMSD
();
void
init
();
virtual
void
compute_vector
();
void
set_arrays
(
int
);
protected:
int
comflag
;
// comflag = 1 if reference moves with center of mass
int
avflag
;
// avflag = 1 if using average position as reference
int
naverage
;
// number of samples for average position
bigint
nmsd
;
double
masstotal
;
char
*
id_fix
;
class
FixStore
*
fix
;
};
}
#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: Could not find compute msd fix ID
Self-explanatory.
*/
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