/usr/include/liggghts/compute_property_local.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 | /* ----------------------------------------------------------------------
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 COMPUTE_CLASS
ComputeStyle(property/local,ComputePropertyLocal)
#else
#ifndef LMP_COMPUTE_PROPERTY_LOCAL_H
#define LMP_COMPUTE_PROPERTY_LOCAL_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePropertyLocal : public Compute {
public:
ComputePropertyLocal(class LAMMPS *, int, char **);
~ComputePropertyLocal();
void init();
void init_list(int, class NeighList *);
void compute_local();
double memory_usage();
private:
int nvalues,kindflag;
int nmax;
double *vector;
double **array;
double *buf;
class NeighList *list;
int ncount;
int **indices;
int count_pairs(int, int);
int count_bonds(int);
int count_angles(int);
int count_dihedrals(int);
int count_impropers(int);
void reallocate(int);
typedef void (ComputePropertyLocal::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_patom1(int);
void pack_patom2(int);
void pack_batom1(int);
void pack_batom2(int);
void pack_btype(int);
void pack_aatom1(int);
void pack_aatom2(int);
void pack_aatom3(int);
void pack_atype(int);
void pack_datom1(int);
void pack_datom2(int);
void pack_datom3(int);
void pack_datom4(int);
void pack_dtype(int);
void pack_iatom1(int);
void pack_iatom2(int);
void pack_iatom3(int);
void pack_iatom4(int);
void pack_itype(int);
};
}
#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 property/local cannot use these inputs together
Only inputs that generate the same number of datums can be used
togther. E.g. bond and angle quantities cannot be mixed.
E: Invalid keyword in compute property/local command
Self-explanatory.
E: Compute property/local for property that isn't allocated
Self-explanatory.
E: No pair style is defined for compute property/local
Self-explanatory.
E: Pair style does not support compute property/local
The pair style does not have a single() function, so it can
not be invoked by fix bond/swap.
*/
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