67 lines
1.5 KiB
C++
67 lines
1.5 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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------------------------------------------------------------------------- */
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#ifndef LMP_NTOPO_H
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#define LMP_NTOPO_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class NTopo : protected Pointers {
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public:
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int nbondlist, nanglelist, ndihedrallist, nimproperlist;
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int **bondlist, **anglelist, **dihedrallist, **improperlist;
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NTopo(class LAMMPS *);
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virtual ~NTopo();
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virtual void build() = 0;
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double memory_usage();
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protected:
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int me, nprocs;
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int maxbond, maxangle, maxdihedral, maximproper;
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int cluster_check; // copy from Neighbor
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void allocate_bond();
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void allocate_angle();
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void allocate_dihedral();
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void allocate_improper();
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void bond_check();
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void angle_check();
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void dihedral_check(int, int **);
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};
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} // namespace LAMMPS_NS
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#endif
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/* ERROR/WARNING messages:
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E: Bond extent > half of periodic box length
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UNDOCUMENTED
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E: Angle extent > half of periodic box length
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UNDOCUMENTED
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E: Dihedral/improper extent > half of periodic box length
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UNDOCUMENTED
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*/
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