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fix_gran_diag.h
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Sun, Sep 1, 12:17
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text/x-c
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Tue, Sep 3, 12:17 (1 d, 23 h)
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rLAMMPS lammps
fix_gran_diag.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.
------------------------------------------------------------------------- */
#ifndef FIX_GRAN_DIAG_H
#define FIX_GRAN_DIAG_H
#include "stdio.h"
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixGranDiag
:
public
Fix
{
public:
FixGranDiag
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixGranDiag
();
int
setmask
();
void
init
();
void
setup
();
void
end_of_step
();
private:
int
me
,
first
,
pairstyle
,
nlayers
,
maxlayers
,
dim
;
FILE
*
fpden
,
*
fpvel
,
*
fpstr
;
double
step
,
stepinv
,
boxlo
,
PI
;
double
dt
,
xkk
,
xkkt
,
xmu
,
gamman_dl
,
gammas_dl
;
int
freeze_group_bit
;
int
*
numdens
;
double
*
dendens
;
double
*
velx
,
*
vely
,
*
velz
;
double
*
velxx
,
*
velyy
,
*
velzz
,
*
velxy
,
*
velxz
,
*
velyz
;
double
*
sigxx
,
*
sigyy
,
*
sigzz
,
*
sigxy
,
*
sigxz
,
*
sigyz
;
double
*
velx11
,
*
vely11
,
*
velz11
;
double
*
velxx11
,
*
velyy11
,
*
velzz11
,
*
velxy11
,
*
velxz11
,
*
velyz11
;
double
*
velfxx
,
*
velfyy
,
*
velfzz
,
*
velfxy
,
*
velfxz
,
*
velfyz
;
double
*
sigx2
,
*
sigy2
,
*
sigz2
,
*
sigxy2
,
*
sigxz2
,
*
sigyz2
;
class
Pair
*
pair
;
class
NeighList
*
list
,
*
listgran
;
void
allocate
();
void
deallocate
();
void
stress_no_history
();
void
stress_history
();
void
stress_hertzian
();
};
}
#endif
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