lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
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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 PAIR_CLASS

PairStyle(awpmd/cut,PairAWPMDCut)

#else

#ifndef LMP_PAIR_AWPMD_CUT_H
#define LMP_PAIR_AWPMD_CUT_H

#include "pair.h"


class AWPMD_split;


namespace LAMMPS_NS {

class PairAWPMDCut : public Pair {
  friend class FixNVEAwpmd;
 public:
  PairAWPMDCut(class LAMMPS *);
  virtual ~PairAWPMDCut();
  virtual void compute(int, int);
  virtual void settings(int, char **);
  void coeff(int, char **);
  void init_style();
  void min_pointers(double **, double **);
  double init_one(int, int);
  void write_restart(FILE *);
  void read_restart(FILE *);
  virtual void write_restart_settings(FILE *);
  virtual void read_restart_settings(FILE *);

  void min_xf_pointers(int, double **, double **);
  void min_xf_get(int);
  void min_x_set(int);
  double memory_usage();

 private:


  int flexible_pressure_flag;
  double cut_global;
  double **cut;


  int nmax; // number of additional variables for minimizer
  double *min_var,*min_varforce; // additional variables for minimizer

  void allocate();

  void virial_eradius_compute();


  AWPMD_split *wpmd; // solver object
  double ermscale; // scale of width mass for motion
  double width_pbc; // setting for width pbc
  double half_box_length; // calculated by coeff function
};

}

#endif
#endif