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fix.h
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Tue, Jun 11, 03:36

fix.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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 FIX_H
#define FIX_H
#include "lammps.h"
class Fix : public LAMMPS {
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 next_reneighbor; // next timestep to force a reneighboring
int thermo_print; // 1 if Fix prints info during thermo, 0 no
int thermo_energy; // 1 if Fix adds to thermo energy, 0 if not
int nevery; // how often to call an end_of_step fix
int neigh_half_once; // 0/1 if needs half neigh list occasionally
int neigh_half_every; // 0/1 if needs half neigh list every step
int neigh_full_once; // 0/1 if needs full neigh list occasionally
int neigh_full_every; // 0/1 if needs full neigh list every step
double virial[6]; // fix contribution to pressure virial
int INITIAL_INTEGRATE,PRE_EXCHANGE,PRE_NEIGHBOR; // mask settings
int POST_FORCE,FINAL_INTEGRATE,END_OF_STEP,THERMO;
int INITIAL_INTEGRATE_RESPA,POST_FORCE_RESPA,FINAL_INTEGRATE_RESPA;
int MIN_POST_FORCE;
Fix(int, char **);
virtual ~Fix();
void modify_params(int, char **);
virtual int setmask() = 0;
virtual void init() {}
virtual void setup() {}
virtual void min_setup() {}
virtual void initial_integrate() {}
virtual void pre_exchange() {}
virtual void pre_neighbor() {}
virtual void post_force(int) {}
virtual void final_integrate() {}
virtual void end_of_step() {}
virtual void write_restart(FILE *) {}
virtual void restart(char *) {}
virtual int memory_usage() {return 0;}
virtual void grow_arrays(int) {}
virtual void copy_arrays(int, 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 initial_integrate_respa(int, int) {}
virtual void post_force_respa(int, int, int) {}
virtual void final_integrate_respa(int) {}
virtual void min_post_force(int) {}
virtual int pack_comm(int, int *, double *, 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 int thermo_fields(int, int *, char **) {return 0;}
virtual int thermo_compute(double *) {return 0;}
virtual void dump() {}
virtual int dof(int) {return 0;}
virtual void dilate(int, double, double, double, double) {}
virtual int modify_param(int, char **) {return 0;}
};
#endif

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