102 lines
2.8 KiB
C++
102 lines
2.8 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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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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#ifndef LMP_NBIN_H
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#define LMP_NBIN_H
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#include "pointers.h" // IWYU pragma: keep
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namespace LAMMPS_NS {
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class NBin : protected Pointers {
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public:
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int istyle; // 1-N index into binnames
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bigint last_bin; // last timestep atoms were binned
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double cutoff_custom; // cutoff set by requestor
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// Variables for NBinStandard
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int nbinx, nbiny, nbinz; // # of global bins
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int mbins; // # of local bins and offset on this proc
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int mbinx, mbiny, mbinz;
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int mbinxlo, mbinylo, mbinzlo;
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double binsizex, binsizey, binsizez; // bin sizes and inverse sizes
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double bininvx, bininvy, bininvz;
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int *binhead; // index of first atom in each bin
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int *bins; // index of next atom in same bin
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int *atom2bin; // bin assignment for each atom (local+ghost)
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// Analogues for NBinMultimulti
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int *nbinx_multi, *nbiny_multi, *nbinz_multi;
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int *mbins_multi;
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int *mbinx_multi, *mbiny_multi, *mbinz_multi;
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int *mbinxlo_multi, *mbinylo_multi, *mbinzlo_multi;
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double *binsizex_multi, *binsizey_multi, *binsizez_multi;
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double *bininvx_multi, *bininvy_multi, *bininvz_multi;
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int **binhead_multi;
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NBin(class LAMMPS *);
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~NBin() override;
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void post_constructor(class NeighRequest *);
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virtual void copy_neighbor_info();
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virtual void bin_atoms_setup(int) = 0;
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virtual void setup_bins(int) = 0;
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virtual void bin_atoms() = 0;
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virtual double memory_usage() { return 0.0; }
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// Kokkos package
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int kokkos; // 1 if class stores Kokkos data
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protected:
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// data from Neighbor class
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int includegroup;
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double cutneighmin;
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double cutneighmax;
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int binsizeflag;
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double binsize_user;
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double *bboxlo, *bboxhi;
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int ncollections;
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double **cutcollectionsq;
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// data common to all NBin variants
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int dimension;
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int triclinic;
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// data for standard NBin
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int maxatom; // size of bins array
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int maxbin; // size of binhead array
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// data for multi NBin
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int maxcollections; // size of multi arrays
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int *maxbins_multi; // size of 2nd dimension of binhead_multi array
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// methods
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int coord2bin(double *);
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int coord2bin_multi(double *, int);
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};
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} // namespace LAMMPS_NS
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#endif
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