59 lines
2.5 KiB
C++
59 lines
2.5 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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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_COMPUTE_GRID_H
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#define LMP_COMPUTE_GRID_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeGrid : public Compute {
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public:
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ComputeGrid(class LAMMPS *, int, char **);
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~ComputeGrid() override;
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void setup() override;
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void compute_array() override = 0;
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double memory_usage() override;
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protected:
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int nx, ny, nz; // global grid dimensions
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int nxlo, nxhi, nylo, nyhi, nzlo, nzhi; // local grid bounds, inclusive
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int ngridlocal; // number of local grid points
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int nvalues; // number of values per grid point
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double **grid; // global grid
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double **gridall; // global grid summed over procs
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double ****gridlocal; // local grid
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int triclinic; // triclinic flag
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double *boxlo, *prd; // box info (units real/ortho or reduced/tri)
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double *sublo, *subhi; // subdomain info (units real/ortho or reduced/tri)
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double delxinv, delyinv, delzinv; // inverse grid spacing
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double delx, dely, delz; // grid spacing
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int nargbase; // number of base class args
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double cutmax; // largest cutoff distance
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int size_array_cols_base; // number of columns used for coords, etc.
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int gridlocal_allocated; // shows if gridlocal allocated
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void allocate(); // create arrays
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void deallocate(); // free arrays
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void grid2x(int, double *); // convert grid point to coord
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void assign_coords_all(); // assign coords for global grid
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void set_grid_global(); // set global grid
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void set_grid_local(); // set bounds for local grid
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};
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} // namespace LAMMPS_NS
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#endif
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