139 lines
4.1 KiB
C++
139 lines
4.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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 "stdio.h"
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#include "pointers.h"
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#include "lmptype.h"
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namespace LAMMPS_NS {
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class Modify : protected Pointers {
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public:
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int nfix,maxfix;
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int n_initial_integrate,n_post_integrate,n_pre_exchange,n_pre_neighbor;
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int n_pre_force,n_post_force;
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int n_final_integrate,n_end_of_step,n_thermo_energy;
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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,n_final_integrate_respa;
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int n_min_pre_exchange,n_min_pre_force,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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class 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; // list of computes
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class Compute **compute;
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Modify(class LAMMPS *);
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~Modify();
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void init();
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void setup(int);
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void setup_pre_force(int);
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void initial_integrate(int);
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void post_integrate();
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void pre_decide();
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void pre_exchange();
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void pre_neighbor();
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void pre_force(int);
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void post_force(int);
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void final_integrate();
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void end_of_step();
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double thermo_energy();
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void post_run();
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void setup_pre_force_respa(int, int);
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void initial_integrate_respa(int, int, int);
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void post_integrate_respa(int, int);
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void pre_force_respa(int, int, int);
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void post_force_respa(int, int, int);
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void final_integrate_respa(int, int);
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void setup_min_pre_force(int);
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void min_pre_exchange();
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void min_pre_force(int);
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void min_post_force(int);
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double min_energy(double *);
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void min_store();
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void min_step(double, double *);
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void min_clearstore();
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void min_pushstore();
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void min_popstore();
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int min_reset_ref();
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double max_alpha(double *);
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int min_dof();
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void add_fix(int, char **);
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void modify_fix(int, char **);
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void delete_fix(const char *);
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int find_fix(const char *);
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void add_compute(int, char **);
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void modify_compute(int, char **);
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void delete_compute(char *);
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int find_compute(char *);
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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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void write_restart(FILE *);
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int read_restart(FILE *);
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void restart_deallocate();
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double memory_usage();
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private:
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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;
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int *list_pre_force,*list_post_force;
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int *list_final_integrate,*list_end_of_step,*list_thermo_energy;
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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_force;
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int *list_min_post_force,*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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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 index_permanent; // fix/compute index returned to library call
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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_thermo_energy(int, int &, int *&);
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void list_init_compute();
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};
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}
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#endif
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