62 lines
1.8 KiB
C++
62 lines
1.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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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// clang-format off
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DumpStyle(molfile,DumpMolfile);
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// clang-format on
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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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~DumpMolfile() override;
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void write() override;
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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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void init_style() override;
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int modify_param(int, char **) override;
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void write_header(bigint) override{};
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void pack(tagint *) override;
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void write_data(int, double *) override;
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double memory_usage() override;
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void openfile() override;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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