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fix_ave_histo.h
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Wed, Sep 4, 14:25
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rLAMMPS lammps
fix_ave_histo.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 FIX_CLASS
FixStyle
(
ave
/
histo
,
FixAveHisto
)
#else
#ifndef LMP_FIX_AVE_HISTO_H
#define LMP_FIX_AVE_HISTO_H
#include <stdio.h>
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixAveHisto
:
public
Fix
{
public:
FixAveHisto
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixAveHisto
();
int
setmask
();
void
init
();
void
setup
(
int
);
virtual
void
end_of_step
();
double
compute_vector
(
int
);
double
compute_array
(
int
,
int
);
protected:
int
me
,
nvalues
;
int
nrepeat
,
nfreq
,
irepeat
;
bigint
nvalid
,
nvalid_last
;
int
*
which
,
*
argindex
,
*
value2index
;
char
**
ids
;
FILE
*
fp
;
double
lo
,
hi
,
binsize
,
bininv
;
int
kind
,
beyond
,
overwrite
;
long
filepos
;
double
stats
[
4
],
stats_total
[
4
],
stats_all
[
4
];
double
**
stats_list
;
int
nbins
;
double
*
bin
,
*
bin_total
,
*
bin_all
;
double
**
bin_list
;
double
*
coord
;
double
*
vector
;
int
maxatom
;
int
ave
,
nwindow
,
startstep
,
mode
;
char
*
title1
,
*
title2
,
*
title3
;
int
iwindow
,
window_limit
;
void
bin_one
(
double
);
void
bin_vector
(
int
,
double
*
,
int
);
void
bin_atoms
(
double
*
,
int
);
void
options
(
int
,
char
**
);
void
allocate_values
(
int
);
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: Compute ID for fix ave/histo does not exist
Self-explanatory.
E: Fix ID for fix ave/histo does not exist
Self-explanatory.
E: Fix ave/histo input is invalid compute
Self-explanatory.
E: Fix ave/histo input is invalid fix
Self-explanatory.
E: Fix ave/histo input is invalid variable
Self-explanatory.
E: Fix ave/histo inputs are not all global, peratom, or local
All inputs in a single fix ave/histo command must be of the
same style.
E: Fix ave/histo cannot input per-atom values in scalar mode
Self-explanatory.
E: Fix ave/histo cannot input local values in scalar mode
Self-explanatory.
E: Fix ave/histo compute does not calculate a global scalar
Self-explanatory.
E: Fix ave/histo compute does not calculate a global vector
Self-explanatory.
E: Fix ave/histo compute vector is accessed out-of-range
Self-explanatory.
E: Fix ave/histo compute does not calculate a global array
Self-explanatory.
E: Fix ave/histo compute array is accessed out-of-range
Self-explanatory.
E: Fix ave/histo compute does not calculate per-atom values
Self-explanatory.
E: Fix ave/histo compute does not calculate a per-atom vector
Self-explanatory.
E: Fix ave/histo compute does not calculate a per-atom array
Self-explanatory.
E: Fix ave/histo compute does not calculate local values
Self-explanatory.
E: Fix ave/histo compute does not calculate a local vector
Self-explanatory.
E: Fix ave/histo compute does not calculate a local array
Self-explanatory.
E: Fix ave/histo fix does not calculate a global scalar
Self-explanatory.
E: Fix ave/histo fix does not calculate a global vector
Self-explanatory.
E: Fix ave/histo fix vector is accessed out-of-range
Self-explanatory.
E: Fix for fix ave/histo not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/histo is
requesting a value on a non-allowed timestep.
E: Fix ave/histo fix does not calculate a global array
Self-explanatory.
E: Fix ave/histo fix array is accessed out-of-range
Self-explanatory.
E: Fix ave/histo fix does not calculate per-atom values
Self-explanatory.
E: Fix ave/histo fix does not calculate a per-atom vector
Self-explanatory.
E: Fix ave/histo fix does not calculate a per-atom array
Self-explanatory.
E: Fix ave/histo fix does not calculate local values
Self-explanatory.
E: Fix ave/histo fix does not calculate a local vector
Self-explanatory.
E: Fix ave/histo fix does not calculate a local array
Self-explanatory.
E: Variable name for fix ave/histo does not exist
Self-explanatory.
E: Error writing file header
Something in the output to the file triggered an error.
E: Invalid timestep reset for fix ave/histo
Resetting the timestep has invalidated the sequence of timesteps this
fix needs to process.
E: Error writing out histogram data
Something in the output to the file triggered an error.
E: Cannot open fix ave/histo file %s
The specified file cannot be opened. Check that the path and name are
correct.
*/
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