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lammps/src/USER-ATC/fix_atc.h
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fix_atc.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 FIX_ATC_H
#define FIX_ATC_H
#include "fix.h"
#include "pointers.h" // access to lammps pointers
// NOTE what is the correct way?
//class ATC::ATC_Transfer;
#include "ATC_Transfer.h"
#include "LammpsInterface.h"
namespace LAMMPS_NS {
// fwd decl
class NeighList;
class FixATC : public Fix {
public:
/** constructor & destructor */
FixATC(class LAMMPS *, int, char **);
~FixATC();
/** calls ATC_Transfer */
void init();
void init_list(int id, NeighList *ptr) {
ATC::LammpsInterface::instance()->init_list(id,ptr);
}
void setup(int vflag);
/** setmask: tell LAMMPS which fix methods to call */
int setmask();
/** initial_integrate: calls ATC_Transfer */
void initial_integrate(int vflag);
/** final_integrate: calls ATC_Transfer */
void final_integrate();
/** calls ATC_Transfer */
void pre_exchange();
void min_pre_exchange();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_comm(int , int *, double *, int, int *);
void unpack_comm(int, int, double *);
/** modify atc parameters (parser) */
int modify_param(int narg, char** arg);
/** calls ATC_Transfer to handle restarting/checkpointing */
/** these four methods are for writing per-atom quantities */
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
/** these two methods are for writing all other quantities */
void write_restart(FILE *);
void restart(char *);
protected:
/** functions for "thermo" output */
virtual double compute_scalar() {return atcTransfer_->compute_scalar();}
virtual double compute_vector(int n) {return atcTransfer_->compute_vector(n);}
double dtv,dtf;
ATC::ATC_Transfer *atcTransfer_;
};
}
#endif
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