forked from lijiext/lammps
85 lines
1.9 KiB
C++
85 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 COMMAND_CLASS
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CommandStyle(write_data,WriteData)
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#else
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#ifndef LMP_WRITE_DATA_H
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#define LMP_WRITE_DATA_H
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#include <stdio.h>
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#include "pointers.h"
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namespace LAMMPS_NS {
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class WriteData : protected Pointers {
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public:
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WriteData(class LAMMPS *);
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void command(int, char **);
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void write(char *);
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private:
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int me,nprocs;
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int pairflag;
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int coeffflag;
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int fixflag;
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FILE *fp;
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bigint nbonds_local,nbonds;
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bigint nangles_local,nangles;
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bigint ndihedrals_local,ndihedrals;
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bigint nimpropers_local,nimpropers;
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void header();
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void type_arrays();
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void force_fields();
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void atoms();
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void velocities();
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void bonds();
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void angles();
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void dihedrals();
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void impropers();
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void fix(int, int);
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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: Write_data command before simulation box is defined
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Self-explanatory.
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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: Atom count is inconsistent, cannot write data file
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The sum of atoms across processors does not equal the global number
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of atoms. Probably some atoms have been lost.
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E: Cannot open data file %s
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The specified file cannot be opened. Check that the path and name are
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correct.
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*/
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