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fix.cpp
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Created
Wed, Jun 12, 00:44
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2 KB
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text/x-c
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Fri, Jun 14, 00:44 (2 d)
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blob
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rLAMMPS lammps
fix.cpp
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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.
------------------------------------------------------------------------- */
#include "string.h"
#include "fix.h"
#include "group.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
Fix
::
Fix
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Pointers
(
lmp
)
{
int
n
=
strlen
(
arg
[
0
])
+
1
;
id
=
new
char
[
n
];
strcpy
(
id
,
arg
[
0
]);
igroup
=
group
->
find
(
arg
[
1
]);
groupbit
=
group
->
bitmask
[
igroup
];
n
=
strlen
(
arg
[
2
])
+
1
;
style
=
new
char
[
n
];
strcpy
(
style
,
arg
[
2
]);
restart_global
=
0
;
restart_peratom
=
0
;
force_reneighbor
=
0
;
box_change
=
0
;
thermo_energy
=
0
;
pressure_every
=
0
;
comm_forward
=
comm_reverse
=
0
;
neigh_half_once
=
neigh_half_every
=
0
;
neigh_full_once
=
neigh_full_every
=
0
;
// mask settings - same as in modify.cpp
INITIAL_INTEGRATE
=
1
;
PRE_EXCHANGE
=
2
;
PRE_NEIGHBOR
=
4
;
POST_FORCE
=
8
;
FINAL_INTEGRATE
=
16
;
END_OF_STEP
=
32
;
THERMO_ENERGY
=
64
;
INITIAL_INTEGRATE_RESPA
=
128
;
POST_FORCE_RESPA
=
256
;
FINAL_INTEGRATE_RESPA
=
512
;
MIN_POST_FORCE
=
1024
;
MIN_ENERGY
=
2048
;
}
/* ---------------------------------------------------------------------- */
Fix
::~
Fix
()
{
delete
[]
id
;
delete
[]
style
;
}
/* ----------------------------------------------------------------------
process params common to all fixes here
if unknown param, call modify_param specific to the fix
------------------------------------------------------------------------- */
void
Fix
::
modify_params
(
int
narg
,
char
**
arg
)
{
if
(
narg
==
0
)
error
->
all
(
"Illegal fix_modify command"
);
int
iarg
=
0
;
while
(
iarg
<
narg
)
{
if
(
strcmp
(
arg
[
iarg
],
"energy"
)
==
0
)
{
if
(
iarg
+
2
>
narg
)
error
->
all
(
"Illegal fix_modify command"
);
if
(
strcmp
(
arg
[
iarg
+
1
],
"no"
)
==
0
)
thermo_energy
=
0
;
else
if
(
strcmp
(
arg
[
iarg
+
1
],
"yes"
)
==
0
)
thermo_energy
=
1
;
else
error
->
all
(
"Illegal fix_modify command"
);
iarg
+=
2
;
}
else
{
int
n
=
modify_param
(
narg
-
iarg
,
&
arg
[
iarg
]);
if
(
n
==
0
)
error
->
all
(
"Illegal fix_modify command"
);
iarg
+=
n
;
}
}
}
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