108 lines
2.8 KiB
C++
108 lines
2.8 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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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#ifdef DUMP_CLASS
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DumpStyle(molfile,DumpMolfile)
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#else
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#ifndef LMP_DUMP_MOLFILE_H
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#define LMP_DUMP_MOLFILE_H
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#include "dump.h"
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namespace LAMMPS_NS {
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class DumpMolfile : public Dump {
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public:
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DumpMolfile(LAMMPS *, int, char**);
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virtual ~DumpMolfile();
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virtual void write();
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protected:
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class MolfileInterface *mf; //< handles low-level I/O
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// per-atom data
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float *coords, *vels, *masses, *charges, *radiuses;
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int *types, *molids;
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char **typenames;
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int natoms,me,ntotal,ntypes;
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int need_structure;
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int unwrap_flag; // 1 if writing unwrapped atom coords, 0 if not
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int velocity_flag; // 1 if writing velocities, 0 if not
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int topology_flag; // 1 if writing topology data, 0 if not
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float cell[6]; // cell parameters: A, B, C, alpha, beta, gamma
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virtual void init_style();
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virtual int modify_param(int, char **);
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virtual void write_header(bigint) {};
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virtual void pack(tagint *);
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virtual void write_data(int, double *);
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virtual bigint memory_usage();
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virtual void openfile();
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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: Invalid dump dcd filename
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Filenames used with the dump dcd style cannot be binary or compressed
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or cause multiple files to be written.
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E: Too many atoms for dump dcd
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The system size must fit in a 32-bit integer to use this dump
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style.
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E: Dump dcd requires sorting by atom ID
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Use the dump_modify sort command to enable this.
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E: Cannot use variable every setting for dump dcd
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The format of Molfile dump files requires snapshots be output
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at a constant frequency.
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E: Cannot change dump_modify every for dump dcd
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The frequency of writing dump dcd snapshots cannot be changed.
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E: Cannot open dump file
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The output file for the dump command cannot be opened. Check that the
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path and name are correct.
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E: Dump dcd of non-matching # of atoms
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Every snapshot written by dump dcd must contain the same # of atoms.
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E: Too big a timestep for dump dcd
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The timestep must fit in a 32-bit integer to use this dump style.
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*/
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