87 lines
2.3 KiB
C++
87 lines
2.3 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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ComputeStyle(rdf,ComputeRDF)
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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();
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void init();
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void init_list(int, class NeighList *);
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void compute_array();
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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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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Compute rdf requires a pair style be defined or cutoff specified
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UNDOCUMENTED
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E: Compure rdf cutoff exceeds ghost atom range - use comm_modify cutoff command
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UNDOCUMENTED
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W: Compute rdf cutoff less than neighbor cutoff - forcing a needless neighbor list build
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UNDOCUMENTED
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U: Compute rdf requires a pair style be defined
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Self-explanatory.
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*/
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