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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 FIX_CLASS
FixStyle(RESPA,FixRespa)
#else
#ifndef LMP_FIX_RESPA_H
#define LMP_FIX_RESPA_H
#include "fix.h"
namespace LAMMPS_NS {
class FixRespa : public Fix {
friend class Respa;
friend class FixShake;
friend class FixRattle;
public:
FixRespa(class LAMMPS *, int, char **);
~FixRespa();
int setmask();
void init() {}
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
private:
int nlevels;
int store_torque; // 1 if torques should be stored in addition to forces
double ***f_level; // force at each rRESPA level
double ***t_level; // torque at each rRESPA level
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/