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fix_ave_spatial.h
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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
();
void
reset_timestep
(
bigint
);
private:
int
me
,
nvalues
;
int
nrepeat
,
nfreq
,
irepeat
;
bigint
nvalid
;
int
ndim
,
normflag
,
regionflag
,
iregion
,
overwrite
;
char
*
tstring
,
*
sstring
,
*
idregion
;
int
*
which
,
*
argindex
,
*
value2index
;
char
**
ids
;
FILE
*
fp
;
class
Region
*
region
;
int
ave
,
nwindow
,
scaleflag
;
int
norm
,
iwindow
,
window_limit
;
double
xscale
,
yscale
,
zscale
;
double
bin_volume
;
long
filepos
;
int
dim
[
3
],
originflag
[
3
],
nlayers
[
3
];
double
origin
[
3
],
delta
[
3
];
double
offset
[
3
],
invdelta
[
3
];
int
maxvar
;
double
*
varatom
;
int
maxatom
;
int
*
bin
;
int
nbins
,
maxbin
;
double
**
coord
;
double
*
count_one
,
*
count_many
,
*
count_sum
;
double
**
values_one
,
**
values_many
,
**
values_sum
;
double
*
count_total
,
**
count_list
;
double
**
values_total
,
***
values_list
;
void
setup_bins
();
void
atom2bin1d
();
void
atom2bin2d
();
void
atom2bin3d
();
bigint
nextvalid
();
};
}
#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: Cannot use fix ave/spatial z for 2 dimensional model
Self-explanatory.
E: Same dimension twice in fix ave/spatial
Self-explanatory.
E: Region ID for fix ave/spatial does not exist
Self-explanatory.
E: Cannot open fix ave/spatial file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Compute ID for fix ave/spatial does not exist
Self-explanatory.
E: Fix ave/spatial compute does not calculate per-atom values
A compute used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial compute does not calculate a per-atom vector
A compute used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial compute does not calculate a per-atom array
Self-explanatory.
E: Fix ave/spatial compute vector is accessed out-of-range
The index for the vector is out of bounds.
E: Fix ID for fix ave/spatial does not exist
Self-explanatory.
E: Fix ave/spatial fix does not calculate per-atom values
A fix used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial fix does not calculate a per-atom vector
A fix used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial fix does not calculate a per-atom array
Self-explanatory.
E: Fix ave/spatial fix vector is accessed out-of-range
The index for the vector is out of bounds.
E: Variable name for fix ave/spatial does not exist
Self-explanatory.
E: Fix ave/spatial variable is not atom-style variable
A variable used by fix ave/spatial must generate per-atom values.
E: Fix ave/spatial for triclinic boxes requires units reduced
Self-explanatory.
E: Fix ave/spatial settings invalid with changing box
If the ave setting is "running" or "window" and the box size/shape
changes during the simulation, then the units setting must be
"reduced", else the number of bins may change.
E: Fix for fix ave/spatial not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/spatial is
requesting a value on a non-allowed timestep.
E: Fix ave/spatial missed timestep
You cannot reset the timestep to a value beyond where the fix
expects to next perform averaging.
U: Use of fix ave/spatial with undefined lattice
A lattice must be defined to use fix ave/spatial with units = lattice.
*/
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