130 lines
3.3 KiB
C++
130 lines
3.3 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(property/atom,FixPropertyAtom)
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#else
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#ifndef LMP_FIX_PROPERTY_ATOM_H
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#define LMP_FIX_PROPERTY_ATOM_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixPropertyAtom : public Fix {
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public:
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FixPropertyAtom(class LAMMPS *, int, char **);
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virtual ~FixPropertyAtom();
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int setmask();
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void init();
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void read_data_section(char *, int, char *, tagint);
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bigint read_data_skip_lines(char *);
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void write_data_section_size(int, int &, int &);
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void write_data_section_pack(int, double **);
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void write_data_section_keyword(int, FILE *);
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void write_data_section(int, FILE *, int, double **, int);
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virtual void grow_arrays(int);
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void copy_arrays(int, int, int);
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int pack_border(int, int *, double *);
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int unpack_border(int, int, double *);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int size_restart(int);
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int maxsize_restart();
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double memory_usage();
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protected:
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int nvalue,border;
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int molecule_flag,q_flag,rmass_flag;
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int *style,*index;
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char *astyle;
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int nmax_old; // length of peratom arrays the last time they grew
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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: Fix property/atom mol when atom_style already has molecule attribute
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Self-explanatory.
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E: Fix property/atom cannot specify mol twice
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Self-explanatory.
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E: Fix property/atom q when atom_style already has charge attribute
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Self-explanatory.
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E: Fix property/atom cannot specify q twice
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Self-explanatory.
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E: Fix property/atom rmass when atom_style already has rmass attribute
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UNDOCUMENTED
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E: Fix property/atom cannot specify rmass twice
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UNDOCUMENTED
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E: Fix property/atom vector name already exists
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The name for an integer or floating-point vector must be unique.
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W: Fix property/atom mol or charge or rmass w/out ghost communication
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UNDOCUMENTED
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E: Atom style was redefined after using fix property/atom
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This is not allowed.
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E: Incorrect %s format in data file
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A section of the data file being read by fix property/atom does
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not have the correct number of values per line.
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E: Too few lines in %s section of data file
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Self-explanatory.
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E: Invalid atom ID in %s section of data file
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An atom in a section of the data file being read by fix property/atom
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has an invalid atom ID that is <= 0 or > the maximum existing atom ID.
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U: Fix property/atom mol or charge w/out ghost communication
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A model typically needs these properties defined for ghost atoms.
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*/
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