61 lines
1.8 KiB
C++
61 lines
1.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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// clang-format off
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ComputeStyle(rdf,ComputeRDF);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_RDF_H
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#define LMP_COMPUTE_RDF_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeRDF : public Compute {
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public:
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ComputeRDF(class LAMMPS *, int, char **);
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~ComputeRDF() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_array() override;
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private:
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int nbin; // # of rdf bins
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int cutflag; // user cutoff flag
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int npairs; // # of rdf pairs
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double delr, delrinv; // bin width and its inverse
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double cutoff_user; // user-specified cutoff
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double mycutneigh; // user-specified cutoff + neighbor skin
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int ***rdfpair; // map 2 type pair to rdf pair for each histo
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int **nrdfpair; // # of histograms for each type pair
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int *ilo, *ihi, *jlo, *jhi;
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double **hist; // histogram bins
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double **histall; // summed histogram bins across all procs
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int *typecount;
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int *icount, *jcount;
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int *duplicates;
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class NeighList *list; // half neighbor list
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void init_norm();
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bigint natoms_old;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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