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fix_nvt_manifold_rattle.h
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Fri, Sep 6, 21:48
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rLAMMPS lammps
fix_nvt_manifold_rattle.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.
-----------------------------------------------------------------------
This file is a part of the USER-MANIFOLD package.
Copyright (2013-2014) Stefan Paquay, Eindhoven University of Technology.
License: GNU General Public License.
See the README file in the top-level LAMMPS directory.
This file is part of the user-manifold package written by
Stefan Paquay at the Eindhoven University of Technology.
This module makes it possible to do MD with particles constrained
to pretty arbitrary manifolds characterised by some constraint function
g(x,y,z) = 0 and its normal grad(g). The number of manifolds available
right now is limited but can be extended straightforwardly by making
a new class that inherits from manifold and implements all pure virtual
methods.
Thanks to Remy Kusters for beta-testing!
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
nvt
/
manifold
/
rattle
,
FixNVTManifoldRattle
)
#else
#ifndef LMP_FIX_NVT_MANIFOLD_RATTLE_H
#define LMP_FIX_NVT_MANIFOLD_RATTLE_H
#include "fix_nve_manifold_rattle.h"
/*
FixNVTManifoldRattle works by wrapping some Nose-Hoover thermostat routines
around the time integration functions of FixNVEManifoldRattle.
*/
namespace
LAMMPS_NS
{
// namespace user_manifold {
class
FixNVTManifoldRattle
:
public
FixNVEManifoldRattle
{
public:
FixNVTManifoldRattle
(
LAMMPS
*
,
int
,
char
**
,
int
=
1
);
virtual
~
FixNVTManifoldRattle
();
virtual
void
initial_integrate
(
int
);
virtual
void
final_integrate
();
virtual
void
init
();
virtual
void
reset_dt
();
virtual
int
setmask
();
virtual
void
setup
(
int
);
// Not needed for fixNVE but is for fixNVT
virtual
double
memory_usage
();
protected:
void
compute_temp_target
();
void
nhc_temp_integrate
();
void
nh_v_temp
();
double
dthalf
,
dt4
,
dt8
;
char
*
id_temp
;
class
Compute
*
temperature
;
double
t_start
,
t_stop
,
t_period
;
double
t_current
,
t_target
,
ke_target
;
double
t_freq
,
drag
,
tdrag_factor
;
double
boltz
,
nktv2p
,
tdof
;
double
*
eta
,
*
eta_dot
;
double
*
eta_dotdot
;
double
*
eta_mass
;
int
mtchain
;
double
factor_eta
;
int
which
,
got_temp
;
const
char
*
fix_id
;
};
}
#endif
// LMP_FIX_NVE_MANIFOLD_RATTLE_H
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: There is no manifold named ...
Self-explanatory. You requested a manifold whose name was not
registered at the factory.
E: Manifold pointer was NULL for some reason!
This indicates a bug. The factory was unable to properly create
the requested manifold even though it was registered. Send the
maintainer an e-mail.
E: Manifold ... needs at least ... argument(s)!
Self-explanatory. Provide enough arguments for the proper
creating of the requested manifold.
E: Parameter pointer was NULL!
This indicates a bug. The array that contains the parameters
could not be allocated. Send the maintainer an e-mail.
E: Could not allocate space for arg!
One of the arguments provided was too long (it contained
too many characters)
E: Option ... needs ... argument(s):
Self-explanatory. Read the documentation of this fix properly.
E: Illegal fix nve/manifold/rattle command! Option ... not recognized!
Self-explanatory. The given option(s) do not exist.
E: Variable name for fix nve/manifold/rattle does not exist
Self-explanatory.
E: Variable for fix nve/manifold/rattle is invalid style
fix nve/manifold/rattle only supports equal style variables.
*/
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