lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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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.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing author: Ilya Valuev (JIHT RAS)
------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(nve/awpmd,FixNVEAwpmd)

#else

#ifndef LMP_FIX_NVE_awpmd_H
#define LMP_FIX_NVE_awpmd_H

#include "fix.h"

namespace LAMMPS_NS {

class FixNVEAwpmd : public Fix {
 public:
  FixNVEAwpmd(class LAMMPS *, int, char **);
  int setmask();
  virtual void init();
  virtual void initial_integrate(int);
  virtual void final_integrate();
  void initial_integrate_respa(int, int, int);
  void final_integrate_respa(int, int);
  void reset_dt();

 protected:
  double dtv,dtf;
  double *step_respa;
  int mass_require;

  class PairAWPMDCut *awpmd_pair;
};

}

#endif
#endif