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modify.h
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Sat, Jul 13, 10:06

modify.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef MODIFY_H
#define MODIFY_H
#include "stdio.h"
#include "pointers.h"
namespace LAMMPS_NS {
class Modify : protected Pointers {
public:
int nfix,maxfix;
int n_initial_integrate,n_pre_decide,n_pre_exchange,n_pre_neighbor;
int n_post_force,n_final_integrate,n_end_of_step,n_thermo_energy;
int n_initial_integrate_respa,n_post_force_respa,n_final_integrate_respa;
int n_min_post_force;
int nfix_restart_peratom;
class Fix **fix; // list of fixes
int *fmask; // bit mask for when each fix is applied
int ncompute,maxcompute; // list of computes
class Compute **compute;
Modify(class LAMMPS *);
~Modify();
void init();
void setup();
void initial_integrate();
void pre_decide();
void pre_exchange();
void pre_neighbor();
void post_force(int);
void final_integrate();
void end_of_step();
double thermo_energy();
void initial_integrate_respa(int,int);
void post_force_respa(int,int,int);
void final_integrate_respa(int);
void min_post_force(int);
void add_fix(int, char **);
void modify_fix(int, char **);
void delete_fix(char *);
int find_fix(char *);
void add_compute(int, char **);
void modify_compute(int, char **);
void delete_compute(char *);
int find_compute(char *);
void write_restart(FILE *);
int read_restart(FILE *);
void restart_deallocate();
int memory_usage();
private:
// lists of fixes to apply at different times
int *list_initial_integrate,*list_pre_decide;
int *list_pre_exchange,*list_pre_neighbor;
int *list_post_force,*list_final_integrate,*list_end_of_step;
int *list_thermo_energy;
int *list_initial_integrate_respa,*list_post_force_respa;
int *list_final_integrate_respa;
int *list_min_post_force;
int *end_of_step_every;
int nfix_restart_global;
char **id_restart_global;
char **style_restart_global;
char **state_restart_global;
char **id_restart_peratom;
char **style_restart_peratom;
int *index_restart_peratom;
void list_init(int, int &, int *&);
void list_init_end_of_step(int, int &, int *&);
void list_init_thermo_energy(int, int &, int *&);
};
}
#endif

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