75 lines
2.0 KiB
C++
75 lines
2.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(external,FixExternal);
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// clang-format on
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#else
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#ifndef LMP_FIX_EXTERNAL_H
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#define LMP_FIX_EXTERNAL_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixExternal : public Fix {
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public:
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double **fexternal;
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FixExternal(class LAMMPS *, int, char **);
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~FixExternal() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void setup_pre_reverse(int, int) override;
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void min_setup(int) override;
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void pre_reverse(int, int) override;
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void post_force(int) override;
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void min_post_force(int) override;
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double compute_scalar() override;
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double compute_vector(int) override;
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void set_energy_global(double);
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void set_virial_global(double *);
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void set_energy_peratom(double *);
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void set_virial_peratom(double **);
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void set_vector_length(int);
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void set_vector(int, double);
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double memory_usage() override;
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void grow_arrays(int) override;
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void copy_arrays(int, int, int) override;
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int pack_exchange(int, double *) override;
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int unpack_exchange(int, double *) override;
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typedef void (*FnPtr)(void *, bigint, int, tagint *, double **, double **);
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void set_callback(FnPtr, void *);
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void *extract(const char *, int &) override;
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private:
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int mode, ncall, napply, eflag_caller;
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FnPtr callback;
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void *ptr_caller;
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double user_energy;
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double user_virial[6];
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double *caller_vector;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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