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fix_ti_spring.h
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Mon, Oct 28, 21:28
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Wed, Oct 30, 21:28 (1 d, 22 h)
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rLAMMPS lammps
fix_ti_spring.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors:
Rodrigo Freitas (UC Berkeley) - rodrigof@berkeley.edu
Mark Asta (UC Berkeley) - mdasta@berkeley.edu
Maurice de Koning (Unicamp/Brazil) - dekoning@ifi.unicamp.br
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
ti
/
spring
,
FixTISpring
)
#else
#ifndef LMP_FIX_TI_SPRING_H
#define LMP_FIX_TI_SPRING_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixTISpring
:
public
Fix
{
public:
FixTISpring
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixTISpring
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
min_setup
(
int
);
void
post_force
(
int
);
void
post_force_respa
(
int
,
int
,
int
);
void
min_post_force
(
int
);
void
initial_integrate
(
int
);
double
compute_scalar
();
double
compute_vector
(
int
);
double
memory_usage
();
void
grow_arrays
(
int
);
void
copy_arrays
(
int
,
int
,
int
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
int
,
double
*
);
int
pack_restart
(
int
,
double
*
);
void
unpack_restart
(
int
,
int
);
int
size_restart
(
int
);
int
maxsize_restart
();
private:
double
switch_func
(
double
);
// Switching function.
double
dswitch_func
(
double
);
// Switching function derivative.
double
k
;
// Spring constant.
double
espring
;
// Springs energies.
double
**
xoriginal
;
// Original coords of atoms.
double
lambda
;
// Coupling parameter.
double
dlambda
;
// Lambda variation with t.
double
linfo
[
2
];
// Current lambda status.
bigint
t_switch
;
// Total switching steps.
bigint
t_equil
;
// Equilibration time.
bigint
t0
;
// Initial time.
int
sf
;
// Switching function option.
int
nlevels_respa
;
};
}
#endif
#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: Illegal fix ti/spring switching function
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.
*/
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