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lammps/src/fix_external.h
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fix_external.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 FIX_CLASS
FixStyle(external,FixExternal)
#else
#ifndef LMP_FIX_EXTERNAL_H
#define LMP_FIX_EXTERNAL_H
#include "fix.h"
namespace LAMMPS_NS {
class FixExternal : public Fix {
public:
double **fexternal;
FixExternal(class LAMMPS *, int, char **);
~FixExternal();
int setmask();
void init();
void setup(int);
void setup_pre_reverse(int, int);
void min_setup(int);
void pre_reverse(int, int);
void post_force(int);
void min_post_force(int);
double compute_scalar();
double compute_vector(int);
void set_energy_global(double);
void set_virial_global(double *);
void set_energy_peratom(double *);
void set_virial_peratom(double **);
void set_vector_length(int);
void set_vector(int,double);
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
typedef void (*FnPtr)(void *, bigint, int, tagint *, double **, double **);
void set_callback(FnPtr, void *);
private:
int mode,ncall,napply,eflag_caller;
FnPtr callback;
void *ptr_caller;
double user_energy;
double *caller_vector;
};
}
#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: Fix external callback function not set
This must be done by an external program in order to use this fix.
*/
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