229 lines
7.5 KiB
C++
229 lines
7.5 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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#ifndef LMP_MODIFY_H
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#define LMP_MODIFY_H
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#include "pointers.h"
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#include <map>
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namespace LAMMPS_NS {
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class Compute;
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class Fix;
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class Modify : protected Pointers {
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friend class Info;
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friend class FixSRP;
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friend class Respa;
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friend class RespaOMP;
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public:
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int n_initial_integrate, n_post_integrate, n_pre_exchange;
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int n_pre_neighbor, n_post_neighbor;
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int n_pre_force, n_pre_reverse, n_post_force_any;
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int n_final_integrate, n_end_of_step;
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int n_energy_couple, n_energy_global, n_energy_atom;
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int n_initial_integrate_respa, n_post_integrate_respa;
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int n_pre_force_respa, n_post_force_respa_any, n_final_integrate_respa;
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int n_min_pre_exchange, n_min_pre_neighbor, n_min_post_neighbor;
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int n_min_pre_force, n_min_pre_reverse, n_min_post_force, n_min_energy;
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int restart_pbc_any; // 1 if any fix sets restart_pbc
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int nfix_restart_global; // stored fix global info from restart file
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int nfix_restart_peratom; // stored fix peratom info from restart file
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int nfix, maxfix;
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Fix **fix; // list of fixes
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int *fmask; // bit mask for when each fix is applied
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int ncompute, maxcompute;
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Compute **compute; // list of computes
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Modify(class LAMMPS *);
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~Modify() override;
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virtual void init();
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virtual void setup(int);
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virtual void setup_pre_exchange();
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virtual void setup_pre_neighbor();
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virtual void setup_post_neighbor();
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virtual void setup_pre_force(int);
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virtual void setup_pre_reverse(int, int);
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virtual void initial_integrate(int);
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virtual void post_integrate();
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virtual void pre_exchange();
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virtual void pre_neighbor();
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virtual void post_neighbor();
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virtual void pre_force(int);
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virtual void pre_reverse(int, int);
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virtual void post_force(int);
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virtual void final_integrate();
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virtual void fused_integrate(int) {}
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virtual void end_of_step();
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virtual double energy_couple();
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virtual double energy_global();
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virtual void energy_atom(int, double *);
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virtual void post_run();
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virtual void create_attribute(int);
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virtual void setup_pre_force_respa(int, int);
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virtual void initial_integrate_respa(int, int, int);
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virtual void post_integrate_respa(int, int);
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virtual void pre_force_respa(int, int, int);
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virtual void post_force_respa(int, int, int);
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virtual void final_integrate_respa(int, int);
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virtual void min_pre_exchange();
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virtual void min_pre_neighbor();
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virtual void min_post_neighbor();
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virtual void min_pre_force(int);
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virtual void min_pre_reverse(int, int);
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virtual void min_post_force(int);
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virtual double min_energy(double *);
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virtual void min_store();
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virtual void min_step(double, double *);
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virtual void min_clearstore();
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virtual void min_pushstore();
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virtual void min_popstore();
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virtual double max_alpha(double *);
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virtual int min_dof();
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virtual int min_reset_ref();
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void reset_grid();
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Fix *add_fix(int, char **, int trysuffix = 1);
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Fix *add_fix(const std::string &, int trysuffix = 1);
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Fix *replace_fix(const char *, int, char **, int trysuffix = 1);
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Fix *replace_fix(const std::string &, const std::string &, int trysuffix = 1);
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void modify_fix(int, char **);
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void delete_fix(const std::string &);
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void delete_fix(int);
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// deprecated API
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int find_fix(const std::string &);
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// new API
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Fix *get_fix_by_id(const std::string &) const;
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Fix *get_fix_by_index(int idx) const {
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return ((idx >= 0) && (idx < nfix)) ? fix[idx] : nullptr;
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}
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const std::vector<Fix *> get_fix_by_style(const std::string &) const;
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const std::vector<Fix *> &get_fix_list();
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int get_fix_mask(Fix *ifix) const {
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for (int i = 0; i < nfix; ++i) {
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if (fix[i] == ifix) return fmask[i];
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}
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return 0;
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}
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Compute *add_compute(int, char **, int trysuffix = 1);
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Compute *add_compute(const std::string &, int trysuffix = 1);
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void modify_compute(int, char **);
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void delete_compute(const std::string &);
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void delete_compute(int);
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// deprecated API
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int find_compute(const std::string &);
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// new API
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Compute *get_compute_by_id(const std::string &) const;
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Compute *get_compute_by_index(int idx) const
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{
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return ((idx >= 0) && (idx < ncompute)) ? compute[idx] : nullptr;
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}
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const std::vector<Compute *> get_compute_by_style(const std::string &) const;
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const std::vector<Compute *> &get_compute_list();
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void clearstep_compute();
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void addstep_compute(bigint);
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void addstep_compute_all(bigint);
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int check_package(const char *);
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int check_rigid_group_overlap(int);
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int check_rigid_region_overlap(int, class Region *);
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int check_rigid_list_overlap(int *);
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void write_restart(FILE *);
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int read_restart(FILE *);
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void restart_deallocate(int);
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double memory_usage();
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protected:
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// internal fix counts
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int n_post_force, n_post_force_group, n_post_force_respa;
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// lists of fixes to apply at different stages of timestep
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int *list_initial_integrate, *list_post_integrate;
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int *list_pre_exchange, *list_pre_neighbor, *list_post_neighbor;
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int *list_pre_force, *list_pre_reverse;
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int *list_post_force, *list_post_force_group;
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int *list_final_integrate, *list_end_of_step;
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int *list_energy_couple, *list_energy_global, *list_energy_atom;
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int *list_initial_integrate_respa, *list_post_integrate_respa;
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int *list_pre_force_respa, *list_post_force_respa;
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int *list_final_integrate_respa;
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int *list_min_pre_exchange, *list_min_pre_neighbor, *list_min_post_neighbor;
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int *list_min_pre_force, *list_min_pre_reverse, *list_min_post_force;
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int *list_min_energy;
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int *end_of_step_every;
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int n_timeflag; // list of computes that store time invocation
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int *list_timeflag;
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char **id_restart_global; // stored fix global info
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char **style_restart_global; // from read-in restart file
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char **state_restart_global;
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int *used_restart_global;
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char **id_restart_peratom; // stored fix peratom info
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char **style_restart_peratom; // from read-in restart file
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int *index_restart_peratom;
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int *used_restart_peratom;
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int index_permanent; // fix/compute index returned to library call
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// vectors to be used for new-API accessors as wrapper
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std::vector<Fix *> fix_list;
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std::vector<Compute *> compute_list;
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void list_init(int, int &, int *&);
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void list_init_end_of_step(int, int &, int *&);
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void list_init_energy_couple(int &, int *&);
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void list_init_energy_global(int &, int *&);
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void list_init_energy_atom(int &, int *&);
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void list_init_post_force_group(int &, int *&);
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void list_init_post_force_respa_group(int &, int *&);
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void list_init_dofflag(int &, int *&);
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void list_init_compute();
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public:
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typedef Compute *(*ComputeCreator)(LAMMPS *, int, char **);
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typedef std::map<std::string, ComputeCreator> ComputeCreatorMap;
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ComputeCreatorMap *compute_map;
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typedef Fix *(*FixCreator)(LAMMPS *, int, char **);
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typedef std::map<std::string, FixCreator> FixCreatorMap;
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FixCreatorMap *fix_map;
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protected:
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void create_factories();
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};
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} // namespace LAMMPS_NS
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#endif
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