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fix.h
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Thu, Jun 27, 04:14

fix.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 LMP_FIX_H
#define LMP_FIX_H
#include "lmptype.h"
#include "pointers.h"
namespace LAMMPS_NS {
class Fix : protected Pointers {
public:
char *id,*style;
int igroup,groupbit;
int restart_global; // 1 if Fix saves global state, 0 if not
int restart_peratom; // 1 if Fix saves peratom state, 0 if not
int force_reneighbor; // 1 if Fix forces reneighboring, 0 if not
int box_change; // 1 if Fix changes box, 0 if not
int box_change_size; // 1 if Fix changes box size, 0 if not
int box_change_shape; // 1 if Fix changes box shape, 0 if not
bigint next_reneighbor; // next timestep to force a reneighboring
int thermo_energy; // 1 if fix_modify enabled ThEng, 0 if not
int nevery; // how often to call an end_of_step fix
int rigid_flag; // 1 if Fix integrates rigid bodies, 0 if not
int virial_flag; // 1 if Fix contributes to virial, 0 if not
int no_change_box; // 1 if cannot swap ortho <-> triclinic
int time_integrate; // 1 if fix performs time integration, 0 if no
int time_depend; // 1 if fix is timestep dependent, 0 if not
int create_attribute; // 1 if fix stores attributes that need
// setting when a new atom is created
int restart_pbc; // 1 if fix moves atoms (except integrate)
// so write_restart must remap to PBC
int scalar_flag; // 0/1 if compute_scalar() function exists
int vector_flag; // 0/1 if compute_vector() function exists
int array_flag; // 0/1 if compute_array() function exists
int size_vector; // length of global vector
int size_array_rows; // rows in global array
int size_array_cols; // columns in global array
int global_freq; // frequency s/v data is available at
int peratom_flag; // 0/1 if per-atom data is stored
int size_peratom_cols; // 0 = vector, N = columns in peratom array
int peratom_freq; // frequency per-atom data is available at
int local_flag; // 0/1 if local data is stored
int size_local_rows; // rows in local vector or array
int size_local_cols; // 0 = vector, N = columns in local array
int local_freq; // frequency local data is available at
int extscalar; // 0/1 if global scalar is intensive/extensive
int extvector; // 0/1/-1 if global vector is all int/ext/extlist
int *extlist; // list of 0/1 int/ext for each vec component
int extarray; // 0/1 if global array is intensive/extensive
double *vector_atom; // computed per-atom vector
double **array_atom; // computed per-atom array
double *vector_local; // computed local vector
double **array_local; // computed local array
int comm_forward; // size of forward communication (0 if none)
int comm_reverse; // size of reverse communication (0 if none)
double virial[6]; // accumlated virial
double **vatom; // accumulated per-atom virial
int INITIAL_INTEGRATE,POST_INTEGRATE; // mask settings
int PRE_EXCHANGE,PRE_NEIGHBOR;
int PRE_FORCE,POST_FORCE,FINAL_INTEGRATE,END_OF_STEP,THERMO_ENERGY;
int INITIAL_INTEGRATE_RESPA,POST_INTEGRATE_RESPA;
int PRE_FORCE_RESPA,POST_FORCE_RESPA,FINAL_INTEGRATE_RESPA;
int MIN_PRE_EXCHANGE,MIN_PRE_FORCE,MIN_POST_FORCE,MIN_ENERGY;
int POST_RUN;
Fix(class LAMMPS *, int, char **);
virtual ~Fix();
void modify_params(int, char **);
virtual int setmask() = 0;
virtual void init() {}
virtual void init_list(int, class NeighList *) {}
virtual void setup(int) {}
virtual void setup_pre_force(int) {}
virtual void min_setup(int) {}
virtual void initial_integrate(int) {}
virtual void post_integrate() {}
virtual void pre_exchange() {}
virtual void pre_neighbor() {}
virtual void pre_force(int) {}
virtual void post_force(int) {}
virtual void final_integrate() {}
virtual void end_of_step() {}
virtual void post_run() {}
virtual void write_restart(FILE *) {}
virtual void restart(char *) {}
virtual void grow_arrays(int) {}
virtual void copy_arrays(int, int) {}
virtual void set_arrays(int) {}
virtual int pack_exchange(int, double *) {return 0;}
virtual int unpack_exchange(int, double *) {return 0;}
virtual int pack_restart(int, double *) {return 0;}
virtual void unpack_restart(int, int) {}
virtual int size_restart(int) {return 0;}
virtual int maxsize_restart() {return 0;}
virtual void setup_pre_force_respa(int, int) {}
virtual void initial_integrate_respa(int, int, int) {}
virtual void post_integrate_respa(int, int) {}
virtual void pre_force_respa(int, int, int) {}
virtual void post_force_respa(int, int, int) {}
virtual void final_integrate_respa(int, int) {}
virtual void min_setup_pre_force(int) {}
virtual void min_pre_exchange() {}
virtual void min_pre_force(int) {}
virtual void min_post_force(int) {}
virtual double min_energy(double *) {return 0.0;}
virtual void min_store() {}
virtual void min_clearstore() {}
virtual void min_pushstore() {}
virtual void min_popstore() {}
virtual int min_reset_ref() {return 0;}
virtual void min_step(double, double *) {}
virtual double max_alpha(double *) {return 0.0;}
virtual int min_dof() {return 0;}
virtual int pack_comm(int, int *, double *, int, int *) {return 0;}
virtual void unpack_comm(int, int, double *) {}
virtual int pack_reverse_comm(int, int, double *) {return 0;}
virtual void unpack_reverse_comm(int, int *, double *) {}
virtual double compute_scalar() {return 0.0;}
virtual double compute_vector(int) {return 0.0;}
virtual double compute_array(int,int) {return 0.0;}
virtual int dof(int) {return 0;}
virtual void deform(int) {}
virtual void reset_target(double) {}
virtual void reset_dt() {}
virtual int modify_param(int, char **) {return 0;}
virtual double memory_usage() {return 0.0;}
protected:
int evflag;
int vflag_global,vflag_atom;
int maxvatom;
void v_setup(int);
void v_tally(int, int *, double, double *);
};
}
#endif

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