94 lines
2.8 KiB
C++
94 lines
2.8 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 FIX_CLASS
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// clang-format off
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FixStyle(atom/swap,FixAtomSwap);
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// clang-format on
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#else
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#ifndef LMP_FIX_ATOM_SWAP_H
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#define LMP_FIX_ATOM_SWAP_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAtomSwap : public Fix {
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public:
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FixAtomSwap(class LAMMPS *, int, char **);
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~FixAtomSwap() override;
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int setmask() override;
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void init() override;
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void pre_exchange() override;
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int pack_forward_comm(int, int *, double *, int, int *) override;
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void unpack_forward_comm(int, int, double *) override;
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double compute_vector(int) override;
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double memory_usage() override;
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void write_restart(FILE *) override;
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void restart(char *) override;
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void *extract(const char *, int &) override;
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private:
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int nevery, seed;
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int ke_flag; // yes = conserve ke, no = do not conserve ke
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int semi_grand_flag; // yes = semi-grand canonical, no = constant composition
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int ncycles;
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int niswap, njswap; // # of i,j swap atoms on all procs
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int niswap_local, njswap_local; // # of swap atoms on this proc
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int niswap_before, njswap_before; // # of swap atoms on procs < this proc
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int nswap; // # of swap atoms on all procs
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int nswap_local; // # of swap atoms on this proc
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int nswap_before; // # of swap atoms on procs < this proc
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class Region *region; // swap region
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char *idregion; // swap region id
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int nswaptypes, nmutypes;
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int *type_list;
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double *mu;
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double nswap_attempts;
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double nswap_successes;
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bool unequal_cutoffs;
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int atom_swap_nmax;
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double beta;
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double *qtype;
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double energy_stored;
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double **sqrt_mass_ratio;
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int *local_swap_iatom_list;
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int *local_swap_jatom_list;
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int *local_swap_atom_list;
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class RanPark *random_equal;
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class RanPark *random_unequal;
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class Compute *c_pe;
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void options(int, char **);
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int attempt_semi_grand();
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int attempt_swap();
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double energy_full();
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int pick_semi_grand_atom();
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int pick_i_swap_atom();
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int pick_j_swap_atom();
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void update_semi_grand_atoms_list();
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void update_swap_atoms_list();
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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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