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lammps/src/REPLICA/compute_event_displace.h
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compute_event_displace.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.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(event/displace,ComputeEventDisplace)
#else
#ifndef LMP_COMPUTE_EVENT_DISPLACE_H
#define LMP_COMPUTE_EVENT_DISPLACE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeEventDisplace : public Compute {
public:
ComputeEventDisplace(class LAMMPS *, int, char **);
~ComputeEventDisplace();
void init();
double compute_scalar();
void reset_extra_compute_fix(const char *);
private:
int triclinic;
double displace_distsq;
char *id_event;
class FixEvent *fix_event;
};
}
#endif
#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.
E: Distance must be > 0 for compute event/displace
Self-explanatory.
E: Could not find compute event/displace fix ID
Self-explanatory.
E: Compute event/displace has invalid fix event assigned
This is an internal LAMMPS error. Please report it to the
developers.
*/
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