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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1201 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-12-01 00:01:24 +00:00
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src/compute_pe_atom.h Executable file
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef COMPUTE_PE_ATOM_H
#define COMPUTE_PE_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePEAtom : public Compute {
public:
ComputePEAtom(class LAMMPS *, int, char **);
~ComputePEAtom();
void init() {}
void compute_peratom();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
private:
int pairflag,bondflag,angleflag,dihedralflag,improperflag;
int nmax;
double *energy;
};
}
#endif