127 lines
3.9 KiB
C++
127 lines
3.9 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 DUMP_CLASS
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// clang-format off
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DumpStyle(grid,DumpGrid);
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// clang-format on
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#else
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#ifndef LMP_DUMP_GRID_H
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#define LMP_DUMP_GRID_H
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#include "dump.h"
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namespace LAMMPS_NS {
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class DumpGrid : public Dump {
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public:
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DumpGrid(class LAMMPS *, int, char **);
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~DumpGrid() override;
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const char *MAGIC_STRING = "DUMPGRID";
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const int FORMAT_REVISION = 0x0002;
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const int ENDIAN = 0x0001;
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protected:
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int nevery; // dump frequency for output
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char *idregion; // region ID, nullptr if no region
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int expand; // flag for whether field args were expanded
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char **earg; // field names with wildcard expansion
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int nargnew; // size of earg
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//
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int *vtype; // type of each vector (INT, DOUBLE)
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char **vformat; // format string for each vector element
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//
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char *columns; // column labels
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char *columns_default;
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int dimension;
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int nxgrid, nygrid, nzgrid; // global grid size
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int nfield; // # of keywords listed by user
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int ioptional; // index of start of optional args
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// per field info
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int *field2index; // which compute/fix
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int *field2source; // COMPUTE or FIX
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int *field2grid; // index of grid within compute/fix
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int *field2data; // index of data within compute/fix
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int *argindex; // index into compute,fix,custom per-atom data
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// 0 for per-atom vector, 1-N for cols of per-atom array
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int ncompute; // # of Computes accessed by dump
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char **id_compute; // their IDs
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std::vector<class Compute *> compute; // list of ptrs to the Computes
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int nfix; // # of Fixes used by dump
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char **id_fix; // their IDs
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std::vector<class Fix *> fix; // list of ptrs to the Fixes
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int nxlo_in, nxhi_in; // bounds of this proc's portion of grids
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int nylo_in, nyhi_in;
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int nzlo_in, nzhi_in;
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// methods
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void init_style() override;
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void write_header(bigint) override;
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int count() override;
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void pack(tagint *) override;
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int convert_string(int, double *) override;
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void write_data(int, double *) override;
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double memory_usage() override;
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int parse_fields(int, char **);
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int add_compute(const std::string &, class Compute *);
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int add_fix(const std::string &, class Fix *);
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int modify_param(int, char **) override;
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void header_format_binary();
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void header_unit_style_binary();
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void header_time_binary();
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void header_columns_binary();
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typedef void (DumpGrid::*FnPtrHeader)(bigint);
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FnPtrHeader header_choice; // ptr to write header functions
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void header_binary(bigint);
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void header_binary_triclinic(bigint);
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void header_item(bigint);
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void header_item_triclinic(bigint);
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void format_magic_string_binary();
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void format_endian_binary();
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void format_revision_binary();
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typedef void (DumpGrid::*FnPtrWrite)(int, double *);
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FnPtrWrite write_choice; // ptr to write data functions
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void write_binary(int, double *);
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void write_string(int, double *);
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void write_lines(int, double *);
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// customize by adding a method prototype
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typedef void (DumpGrid::*FnPtrPack)(int);
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FnPtrPack *pack_choice; // ptrs to pack functions
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void pack_grid2d(int);
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void pack_grid3d(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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