76 lines
2.2 KiB
C++
76 lines
2.2 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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
|
|
// clang-format off
|
|
PairStyle(awpmd/cut,PairAWPMDCut);
|
|
// clang-format on
|
|
#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 *);
|
|
~PairAWPMDCut() override;
|
|
void compute(int, int) override;
|
|
void settings(int, char **) override;
|
|
void coeff(int, char **) override;
|
|
void init_style() override;
|
|
void min_pointers(double **, double **);
|
|
double init_one(int, int) override;
|
|
void write_restart(FILE *) override;
|
|
void read_restart(FILE *) override;
|
|
void write_restart_settings(FILE *) override;
|
|
void read_restart_settings(FILE *) override;
|
|
|
|
void min_xf_pointers(int, double **, double **) override;
|
|
void min_xf_get(int) override;
|
|
void min_x_set(int) override;
|
|
double memory_usage() override;
|
|
|
|
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
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|