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lammps/src/MISC/fix_evaporate.h
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fix_evaporate.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(evaporate,FixEvaporate)
#else
#ifndef LMP_FIX_EVAPORATE_H
#define LMP_FIX_EVAPORATE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixEvaporate : public Fix {
public:
FixEvaporate(class LAMMPS *, int, char **);
~FixEvaporate();
int setmask();
void init();
void pre_exchange();
double compute_scalar();
double memory_usage();
private:
int nevery,nflux,iregion;
int molflag;
int ndeleted;
char *idregion;
int nmax;
int *list,*mark;
class RanPark *random;
};
}
#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: Region ID for fix evaporate does not exist
Self-explanatory.
E: Cannot evaporate atoms in atom_modify first group
This is a restriction due to the way atoms are organized in
a list to enable the atom_modify first command.
W: Fix evaporate may delete atom with non-zero molecule ID
This is probably an error, since you should not delete only one atom
of a molecule.
E: Fix evaporate molecule requires atom attribute molecule
The atom style being used does not define a molecule ID.
*/
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