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lammps/src/REPLICA/prd.h
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prd.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.
------------------------------------------------------------------------- */
#ifdef COMMAND_CLASS
CommandStyle(prd,PRD)
#else
#ifndef LMP_PRD_H
#define LMP_PRD_H
#include "pointers.h"
namespace LAMMPS_NS {
class PRD : protected Pointers {
public:
PRD(class LAMMPS *);
~PRD() {}
void command(int, char **);
private:
int me,nprocs;
int nsteps,t_event,n_dephase,t_dephase,t_corr;
double etol,ftol,temp_dephase;
int maxiter,maxeval,temp_flag;
char *loop_setting,*dist_setting;
int equal_size_replicas,natoms;
int neigh_every,neigh_delay,neigh_dist_check;
int nbuild,ndanger;
int quench_reneighbor;
double time_dephase,time_dynamics,time_quench,time_comm,time_output;
double time_start;
MPI_Comm comm_replica;
int *tagall,*displacements,*imageall;
double **xall;
int ncoincident;
class RanPark *random_select;
class RanMars *random_dephase;
class Compute *compute_event;
class FixEventPRD *fix_event;
class Velocity *velocity;
class Compute *temperature;
class Finish *finish;
void dephase();
void dynamics();
void quench();
int check_event(int replica = -1);
void share_event(int, int);
void log_event();
void replicate(int);
void options(int, char **);
};
}
#endif
#endif
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