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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(ptm/atom,ComputePTMAtom)
#else
#ifndef LMP_COMPUTE_PTM_ATOM_H
#define LMP_COMPUTE_PTM_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePTMAtom : public Compute {
public:
ComputePTMAtom(class LAMMPS *, int, char **);
~ComputePTMAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
private:
int nmax;
smallint input_flags;
double rmsd_threshold;
class NeighList *list;
double **output;
};
}
#endif
#endif