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fix_ave_correlate.h
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rLAMMPS lammps
fix_ave_correlate.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
/
correlate
,
FixAveCorrelate
)
#else
#ifndef LMP_FIX_AVE_CORRELATE_H
#define LMP_FIX_AVE_CORRELATE_H
#include <stdio.h>
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixAveCorrelate
:
public
Fix
{
public:
FixAveCorrelate
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixAveCorrelate
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
end_of_step
();
double
compute_array
(
int
,
int
);
private:
int
me
,
nvalues
;
int
nrepeat
,
nfreq
;
bigint
nvalid
,
nvalid_last
;
int
*
which
,
*
argindex
,
*
value2index
;
char
**
ids
;
FILE
*
fp
;
int
type
,
ave
,
startstep
,
overwrite
;
double
prefactor
;
long
filepos
;
int
firstindex
;
// index in values ring of earliest time sample
int
lastindex
;
// index in values ring of latest time sample
int
nsample
;
// number of time samples in values ring
int
npair
;
// number of correlation pairs to calculate
int
*
count
;
double
**
values
,
**
corr
;
int
*
save_count
;
// saved values at Nfreq for output via compute_array()
double
**
save_corr
;
void
accumulate
();
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 open fix ave/correlate file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Compute ID for fix ave/correlate does not exist
Self-explanatory.
E: Fix ave/correlate compute does not calculate a scalar
Self-explanatory.
E: Fix ave/correlate compute does not calculate a vector
Self-explanatory.
E: Fix ave/correlate compute vector is accessed out-of-range
The index for the vector is out of bounds.
E: Fix ID for fix ave/correlate does not exist
Self-explanatory.
E: Fix ave/correlate fix does not calculate a scalar
Self-explanatory.
E: Fix ave/correlate fix does not calculate a vector
Self-explanatory.
E: Fix ave/correlate fix vector is accessed out-of-range
The index for the vector is out of bounds.
E: Fix for fix ave/correlate not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/correlate
is requesting a value on a non-allowed timestep.
E: Variable name for fix ave/correlate does not exist
Self-explanatory.
E: Fix ave/correlate variable is not equal-style variable
Self-explanatory.
E: Error writing file header
Something in the output to the file triggered an error.
E: Invalid timestep reset for fix ave/correlate
Resetting the timestep has invalidated the sequence of timesteps this
fix needs to process.
E: Error writing out correlation data
Something in the output to the file triggered an error.
*/
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