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fix_ave_correlate.h
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Fri, Aug 16, 07:14

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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