136 lines
3.5 KiB
C++
136 lines
3.5 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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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(ave/grid,FixAveGrid);
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// clang-format on
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#else
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#ifndef LMP_FIX_AVE_GRID_H
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#define LMP_FIX_AVE_GRID_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAveGrid : public Fix {
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public:
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FixAveGrid(class LAMMPS *, int, char **);
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~FixAveGrid() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void end_of_step() override;
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void pack_reverse_grid(int, void *, int, int *) override;
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void unpack_reverse_grid(int, void *, int, int *) override;
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void pack_remap_grid(int, void *, int, int *) override;
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void unpack_remap_grid(int, void *, int, int *) 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 nrepeat, irepeat;
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bigint nvalid, nvalid_last;
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int modeatom, modegrid;
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int discardflag, normflag, aveflag, nwindow;
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double maxdist;
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int running_count;
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int window_count, window_oldest, window_newest;
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int biasflag;
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char *id_bias;
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class Compute *tbias; // ptr to additional bias compute
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double adof, cdof;
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int dimension, triclinic;
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int *which, *argindex;
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char **ids;
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int *value2index, *value2grid, *value2data;
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class Grid2d *grid2d;
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class Grid3d *grid3d;
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int ngrid_buf1, ngrid_buf2;
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double *grid_buf1, *grid_buf2;
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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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struct GridData {
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double **vec2d, ***vec3d;
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double ***array2d, ****array3d;
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double **count2d, ***count3d;
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};
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GridData *grid_output;
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GridData *grid_sample, *grid_nfreq, *grid_running;
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GridData **grid_window;
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// old grid data for remap operation
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class Grid2d *grid2d_previous;
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class Grid3d *grid3d_previous;
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int nxlo_out_previous, nylo_out_previous, nzlo_out_previous;
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GridData *grid_sample_previous, *grid_nfreq_previous, *grid_running_previous;
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GridData **grid_window_previous;
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int **bin;
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int *skip;
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int maxatom;
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double *vresult;
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int maxvar;
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void atom2grid();
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void grid2grid();
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void normalize_atom(int, GridData *);
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void normalize_grid(int, GridData *);
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void normalize_count(int, GridData *);
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void allocate_grid();
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GridData *allocate_one_grid();
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GridData *clone_one_grid(GridData *);
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void deallocate_one_grid(GridData *, int, int, int);
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int pack_one_grid(GridData *, int, double *);
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int unpack_one_grid(double *, GridData *, int);
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double size_grid(GridData *);
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void zero_grid(GridData *);
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void copy_grid(GridData *, GridData *);
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void add_grid(GridData *, GridData *);
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void subtract_grid(GridData *, GridData *);
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void output_grid(GridData *);
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bigint nextvalid();
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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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