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fix_ave_histo.h
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Sun, Nov 10, 22:08
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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, int, char **);
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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