93 lines
2.3 KiB
C++
93 lines
2.3 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();
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int setmask();
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void init();
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void setup(int);
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void setup_pre_reverse(int, int);
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void min_setup(int);
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void pre_reverse(int, int);
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void post_force(int);
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void min_post_force(int);
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double compute_scalar();
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double compute_vector(int);
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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();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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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 &);
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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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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Fix external callback function not set
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This must be done by an external program in order to use this fix.
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E: Invalid set_vector index in fix external
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UNDOCUMENTED
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*/
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