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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(entropy/atom,ComputeEntropyAtom)
#else
#ifndef COMPUTE_ENTROPY_ATOM_H
#define COMPUTE_ENTROPY_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeEntropyAtom : public Compute {
public:
ComputeEntropyAtom(class LAMMPS *, int, char **);
~ComputeEntropyAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
private:
int nmax,maxneigh, nbin;
class NeighList *list;
double *pair_entropy, *pair_entropy_avg;
double sigma, cutoff, cutoff2;
double cutsq, cutsq2;
double deltar;
int deltabin;
int avg_flag;
int local_flag;
};
}
#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 entropy/atom requires a pair style be defined
This is because the computation of the pair entropy values
uses a pairwise neighbor list.
W: More than one compute entropy/atom
It is not efficient to use compute entropy/atom more than once.
*/