88 lines
2.6 KiB
C++
88 lines
2.6 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 PAIR_CLASS
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// clang-format off
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PairStyle(tracker,PairTracker);
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// clang-format on
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#else
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#ifndef LMP_PAIR_TRACKER_H
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#define LMP_PAIR_TRACKER_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairTracker : public Pair {
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public:
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PairTracker(class LAMMPS *);
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~PairTracker() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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double single(int, int, int, int, double, double, double, double &) override;
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double atom2cut(int) override;
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double radii2cut(double, double) override;
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void transfer_history(double *, double *, int, int) override;
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protected:
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int sizeflag;
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int history;
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int size_history;
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int neighprev;
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double **cut;
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double *onerad_dynamic, *onerad_frozen;
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double *maxrad_dynamic, *maxrad_frozen;
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int freeze_group_bit;
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int store_local_freq;
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char *id_fix_store_local;
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class FixDummy *fix_dummy;
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class FixNeighHistory *fix_history;
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class FixStoreLocal *fix_store_local;
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int **type_filter;
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double tmin;
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int nvalues, ncount;
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double *output_data;
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typedef void (PairTracker::*FnPtrPack)(int, int, int, double *);
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FnPtrPack *pack_choice; // ptrs to pack functions
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void pack_id1(int, int, int, double *);
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void pack_id2(int, int, int, double *);
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void pack_time_created(int, int, int, double *);
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void pack_time_broken(int, int, int, double *);
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void pack_time_total(int, int, int, double *);
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void pack_x(int, int, int, double *);
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void pack_y(int, int, int, double *);
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void pack_z(int, int, int, double *);
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void pack_rmin(int, int, int, double *);
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void pack_rave(int, int, int, double *);
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void process_data(int, int, double *);
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void allocate();
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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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