66 lines
1.8 KiB
C++
66 lines
1.8 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(srp,PairSRP);
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// clang-format on
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#else
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#ifndef LMP_PAIR_SRP_H
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#define LMP_PAIR_SRP_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairSRP : public Pair {
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public:
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PairSRP(class LAMMPS *);
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~PairSRP() 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_data(FILE *) override;
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void write_data_all(FILE *) 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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protected:
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inline void onetwoexclude(int *&, int &, int *&, int *&, int **&);
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inline void remapBonds(int &);
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void allocate();
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void getMinDist(double **&, double &, double &, double &, double &, double &, int &, int &, int &,
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int &);
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bool min, midpoint;
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double **cut;
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double **a0;
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double **srp;
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double cut_global;
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int bptype;
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int btype;
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class Fix *f_srp;
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char *fix_id;
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int exclude, maxcount;
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int **segment;
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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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