81 lines
1.9 KiB
C++
81 lines
1.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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#ifdef FIX_CLASS
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FixStyle(evaporate,FixEvaporate)
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#else
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#ifndef LMP_FIX_EVAPORATE_H
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#define LMP_FIX_EVAPORATE_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixEvaporate : public Fix {
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public:
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FixEvaporate(class LAMMPS *, int, char **);
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~FixEvaporate();
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int setmask();
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void init();
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void pre_exchange();
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double compute_scalar();
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double memory_usage();
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private:
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int nevery,nflux,iregion;
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int molflag;
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int ndeleted;
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char *idregion;
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int nmax;
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int *list,*mark;
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class RanPark *random;
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Region ID for fix evaporate does not exist
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Self-explanatory.
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E: Cannot evaporate atoms in atom_modify first group
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This is a restriction due to the way atoms are organized in
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a list to enable the atom_modify first command.
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W: Fix evaporate may delete atom with non-zero molecule ID
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This is probably an error, since you should not delete only one atom
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of a molecule.
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E: Fix evaporate molecule requires atom attribute molecule
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The atom style being used does not define a molecule ID.
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*/
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