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pair_awpmd_cut.h
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Sat, Nov 2, 08:23

pair_awpmd_cut.h
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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 oblect
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

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