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lammps/src/compute_rdf.h
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compute_rdf.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 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 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;
int *duplicates;
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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