75 lines
2.0 KiB
C++
75 lines
2.0 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(external,FixExternal);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_FIX_EXTERNAL_H
|
|
#define LMP_FIX_EXTERNAL_H
|
|
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixExternal : public Fix {
|
|
public:
|
|
double **fexternal;
|
|
|
|
FixExternal(class LAMMPS *, int, char **);
|
|
~FixExternal() override;
|
|
int setmask() override;
|
|
void init() override;
|
|
void setup(int) override;
|
|
void setup_pre_reverse(int, int) override;
|
|
void min_setup(int) override;
|
|
void pre_reverse(int, int) override;
|
|
void post_force(int) override;
|
|
void min_post_force(int) override;
|
|
double compute_scalar() override;
|
|
double compute_vector(int) override;
|
|
|
|
void set_energy_global(double);
|
|
void set_virial_global(double *);
|
|
void set_energy_peratom(double *);
|
|
void set_virial_peratom(double **);
|
|
void set_vector_length(int);
|
|
void set_vector(int, double);
|
|
|
|
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;
|
|
|
|
typedef void (*FnPtr)(void *, bigint, int, tagint *, double **, double **);
|
|
void set_callback(FnPtr, void *);
|
|
|
|
void *extract(const char *, int &) override;
|
|
|
|
private:
|
|
int mode, ncall, napply, eflag_caller;
|
|
FnPtr callback;
|
|
void *ptr_caller;
|
|
double user_energy;
|
|
double user_virial[6];
|
|
double *caller_vector;
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|