/usr/include/liggghts/fix_ave_spatial.h is in libliggghts-dev 2.3.8-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 | /* ----------------------------------------------------------------------
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();
private:
int me,nvalues;
int nrepeat,nfreq,irepeat;
bigint nvalid;
int ndim,normflag,regionflag,iregion;
char *tstring,*sstring,*idregion;
int *which,*argindex,*value2index;
char **ids;
FILE *fp;
FILE *fp2;
class Region *region;
int ave,nwindow,scaleflag;
int norm,iwindow,window_limit;
double xscale,yscale,zscale;
double bin_volume;
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;
int calcStd;
int lowerLimit, upperLimit;
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: Use of fix ave/spatial with undefined lattice
A lattice must be defined to use fix ave/spatial with units = lattice.
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.
*/
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