52 lines
1.6 KiB
C++
52 lines
1.6 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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LAMMPS development team: developers@lammps.org
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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 ATOM_CLASS
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// clang-format off
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AtomStyle(molecular,AtomVecMolecular);
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// clang-format on
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#else
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#ifndef LMP_ATOM_VEC_MOLECULAR_H
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#define LMP_ATOM_VEC_MOLECULAR_H
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#include "atom_vec.h"
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namespace LAMMPS_NS {
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class AtomVecMolecular : virtual public AtomVec {
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public:
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AtomVecMolecular(class LAMMPS *);
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~AtomVecMolecular() override;
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void grow_pointers() override;
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void pack_restart_pre(int) override;
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void pack_restart_post(int) override;
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void unpack_restart_init(int) override;
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void data_atom_post(int) override;
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protected:
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int *num_bond, *num_angle, *num_dihedral, *num_improper;
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int **bond_type, **angle_type, **dihedral_type, **improper_type;
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int **nspecial;
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int any_bond_negative, any_angle_negative, any_dihedral_negative, any_improper_negative;
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int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom;
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int *bond_negative, *angle_negative, *dihedral_negative, *improper_negative;
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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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