57 lines
2.1 KiB
C++
57 lines
2.1 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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#ifndef LMP_FIX_EVENT_H
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#define LMP_FIX_EVENT_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixEvent : public Fix {
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public:
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FixEvent(class LAMMPS *, int, char **);
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~FixEvent() override = 0; // use destructor to make base class virtual
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int setmask() override;
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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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void write_restart(FILE *) override {}
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void restart(char *) override {}
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// methods specific to FixEvent
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void store_event(); // store quenched atoms
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void restore_event(); // restore quenched atoms
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void store_state_quench(); // store hot atoms prior to quench
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void restore_state_quench(); // restore hot atoms after quench
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void store_state_dephase(); // store atoms before dephase iteration
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void restore_state_dephase(); // restore atoms if dephase had event
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private:
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double **xevent; // atom coords at last event
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double **xold; // atom coords for reset/restore
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double **vold; // atom vels for reset/restore
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imageint *imageold; // image flags for reset/restore
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double **xorig; // original atom coords for reset/restore
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double **vorig; // original atom vels for reset/restore
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imageint *imageorig; // original image flags for reset/restore
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};
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} // namespace LAMMPS_NS
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#endif
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