77 lines
2.0 KiB
C++
77 lines
2.0 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(property/grid,ComputePropertyGrid);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_PROPERTY_GRID_H
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#define LMP_COMPUTE_PROPERTY_GRID_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputePropertyGrid : public Compute {
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public:
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ComputePropertyGrid(class LAMMPS *, int, char **);
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~ComputePropertyGrid() override;
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void init() override;
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void compute_pergrid() override;
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void reset_grid() override;
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int get_grid_by_name(const std::string &, int &) override;
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void *get_grid_by_index(int) override;
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int get_griddata_by_name(int, const std::string &, int &) override;
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void *get_griddata_by_index(int) override;
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double memory_usage() override;
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private:
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int nxgrid, nygrid, nzgrid;
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int nvalues;
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int dimension;
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int triclinic;
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class Grid2d *grid2d;
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class Grid3d *grid3d;
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int nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in;
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int nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out;
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int ngridout;
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double **vec2d, ***vec3d;
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double ***array2d, ****array3d;
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// local methods
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void allocate_grid();
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void deallocate_grid();
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typedef void (ComputePropertyGrid::*FnPtrPack)(int);
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FnPtrPack *pack_choice; // ptrs to pack functions
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void pack_id(int);
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void pack_proc(int);
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template <int IDIM> void pack_indices(int);
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template <int POS, int MODE, int IDIM> void pack_coords(int);
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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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