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fix_ave_spatial.h
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Created
Sat, Aug 10, 11:16
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1 KB
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text/x-c
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Mon, Aug 12, 11:16 (2 d)
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blob
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19756761
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rLAMMPS lammps
fix_ave_spatial.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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
ave
/
spatial
,
FixAveSpatial
)
#else
#ifndef LMP_FIX_AVE_SPATIAL_H
#define LMP_FIX_AVE_SPATIAL_H
#include "stdio.h"
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixAveSpatial
:
public
Fix
{
public:
FixAveSpatial
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixAveSpatial
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
end_of_step
();
double
compute_array
(
int
,
int
);
double
memory_usage
();
private:
int
me
,
nvalues
;
int
nrepeat
,
nfreq
,
nvalid
,
irepeat
;
int
dim
,
originflag
,
normflag
;
double
origin
,
delta
;
char
*
tstring
,
*
sstring
;
int
*
which
,
*
argindex
,
*
value2index
;
char
**
ids
;
FILE
*
fp
;
int
nlayers
,
ave
,
nwindow
;
int
maxlayer
,
scaleflag
;
double
xscale
,
yscale
,
zscale
;
double
layer_volume
;
double
*
coord
;
double
*
count_one
,
*
count_many
,
*
count_sum
;
double
**
values_one
,
**
values_many
,
**
values_sum
;
double
offset
,
invdelta
;
int
maxatomvar
;
double
*
varatom
;
int
maxatomlayer
;
int
*
layer
;
int
norm
,
iwindow
,
window_limit
;
double
*
count_total
;
double
**
count_list
;
double
**
values_total
;
double
***
values_list
;
};
}
#endif
#endif
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