/usr/include/liggghts/compute_rdf.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 | /* ----------------------------------------------------------------------
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(rdf,ComputeRDF)
#else
#ifndef LMP_COMPUTE_RDF_H
#define LMP_COMPUTE_RDF_H
#include "stdio.h"
#include "compute.h"
namespace LAMMPS_NS {
class ComputeRDF : public Compute {
public:
ComputeRDF(class LAMMPS *, int, char **);
~ComputeRDF();
void init();
void init_list(int, class NeighList *);
void compute_array();
private:
int first;
int nbin; // # of rdf bins
int npairs; // # of rdf pairs
double delr,delrinv; // bin width and its inverse
int ***rdfpair; // map 2 type pair to rdf pair for each histo
int **nrdfpair; // # of histograms for each type pair
int *ilo,*ihi,*jlo,*jhi;
double **hist; // histogram bins
double **histall; // summed histogram bins across all procs
int *typecount;
int *icount,*jcount;
class NeighList *list; // half neighbor list
};
}
#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 rdf requires a pair style be defined
Self-explanatory.
*/
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