61 lines
1.9 KiB
C++
61 lines
1.9 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 COMPUTE_CLASS
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// clang-format off
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ComputeStyle(pod/global,ComputePODGlobal);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_POD_GLOBAL_H
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#define LMP_COMPUTE_POD_GLOBAL_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputePODGlobal : public Compute {
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public:
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ComputePODGlobal(class LAMMPS *, int, char **);
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~ComputePODGlobal() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_array() override;
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double memory_usage() override;
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void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh,
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double rcutsq, int i);
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void map_element2type(int narg, char **arg, int nelements);
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private:
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class NeighList *list;
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class EAPOD *podptr;
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double **pod;
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double cutmax;
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int nij;
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int nijmax;
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double *tmpmem; // temporary memory
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double *rij; // (xj - xi) for all pairs (I, J)
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char **elements;
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int *map;
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int *ai; // IDs of atoms I for all pairs (I, J)
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int *aj; // IDs of atoms J for all pairs (I, J)
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int *ti; // types of atoms I for all pairs (I, J)
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int *tj; // types of atoms J for all pairs (I, J)
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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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