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lammps/src/REPLICA/fix_event.h
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fix_event.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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.
------------------------------------------------------------------------- */
#ifndef LMP_FIX_EVENT_H
#define LMP_FIX_EVENT_H
#include "fix.h"
namespace LAMMPS_NS {
class FixEvent : public Fix {
public:
FixEvent(class LAMMPS *, int, char **);
virtual ~FixEvent()=0; // use destructor to make base class virtual
int setmask();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
virtual void write_restart(FILE *) {}
virtual void restart(char *) {}
// methods specific to FixEvent
void store_event(); // store quenched atoms
void restore_event(); // restore quenched atoms
void store_state_quench(); // store hot atoms prior to quench
void restore_state_quench(); // restore hot atoms after quench
void store_state_dephase(); // store atoms before dephase iteration
void restore_state_dephase(); // restore atoms if dephase had event
private:
double **xevent; // atom coords at last event
double **xold; // atom coords for reset/restore
double **vold; // atom vels for reset/restore
imageint *imageold; // image flags for reset/restore
double **xorig; // original atom coords for reset/restore
double **vorig; // original atom vels for reset/restore
imageint *imageorig; // original image flags for reset/restore
};
}
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
*/
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