60 lines
1.5 KiB
C++
60 lines
1.5 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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifdef FIX_CLASS
|
|
// clang-format off
|
|
FixStyle(MINIMIZE,FixMinimize);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_FIX_MINIMIZE_H
|
|
#define LMP_FIX_MINIMIZE_H
|
|
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixMinimize : public Fix {
|
|
friend class MinLineSearch;
|
|
|
|
public:
|
|
FixMinimize(class LAMMPS *, int, char **);
|
|
~FixMinimize() override;
|
|
int setmask() override;
|
|
void init() override {}
|
|
|
|
double memory_usage() override;
|
|
void grow_arrays(int) override;
|
|
void copy_arrays(int, int, int) override;
|
|
int pack_exchange(int, double *) override;
|
|
int unpack_exchange(int, double *) override;
|
|
|
|
virtual void add_vector(int);
|
|
double *request_vector(int);
|
|
void store_box();
|
|
void reset_coords();
|
|
|
|
protected:
|
|
int nvector;
|
|
int *peratom;
|
|
double **vectors;
|
|
double boxlo[3], boxhi[3];
|
|
|
|
void box_swap();
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|