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update.h
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Sat, Sep 14, 18:18
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rLAMMPS lammps
update.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 UPDATE_H
#define UPDATE_H
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Update
:
protected
Pointers
{
public:
double
dt
;
// timestep
double
tolerance
;
// minimizer tolerance
int
ntimestep
;
// current step (dynamics or min iter)
int
nsteps
;
// # of steps to run (dynamics or min iter)
int
firststep
,
laststep
;
// 1st & last step of this run
int
beginstep
,
endstep
;
// 1st and last step of multiple runs
int
first_update
;
// 0 before initial update, 1 after
int
max_eval
;
// max force evaluations for minimizer
int
whichflag
;
// 0 for time integration, 1 for minimization
double
**
f_pair
;
// used by pair to compute force & virial
int
maxpair
;
char
*
unit_style
;
class
Integrate
*
integrate
;
char
*
integrate_style
;
class
Min
*
minimize
;
char
*
minimize_style
;
Update
(
class
LAMMPS
*
);
~
Update
();
void
init
();
void
set_units
(
char
*
);
void
create_integrate
(
int
,
char
**
);
void
create_minimize
(
int
,
char
**
);
int
memory_usage
();
};
}
#endif
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