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fix_rigid_nph_small.cpp
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Fri, Aug 30, 02:52
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rLAMMPS lammps
fix_rigid_nph_small.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Trung Dac Nguyen (ORNL)
references: Kamberaj et al., J. Chem. Phys. 122, 224114 (2005)
Miller et al., J Chem Phys. 116, 8649-8659 (2002)
------------------------------------------------------------------------- */
#include <string.h>
#include "fix_rigid_nph_small.h"
#include "domain.h"
#include "modify.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
FixRigidNPHSmall
::
FixRigidNPHSmall
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixRigidNHSmall
(
lmp
,
narg
,
arg
)
{
// other setting are made by parent
scalar_flag
=
1
;
restart_global
=
1
;
box_change_size
=
1
;
extscalar
=
1
;
// error checks
if
(
pstat_flag
==
0
)
error
->
all
(
FLERR
,
"Pressure control must be used with fix nph/small"
);
if
(
tstat_flag
==
1
)
error
->
all
(
FLERR
,
"Temperature control must not be used with fix nph/small"
);
if
(
p_start
[
0
]
<
0.0
||
p_start
[
1
]
<
0.0
||
p_start
[
2
]
<
0.0
||
p_stop
[
0
]
<
0.0
||
p_stop
[
1
]
<
0.0
||
p_stop
[
2
]
<
0.0
)
error
->
all
(
FLERR
,
"Target pressure for fix rigid/nph cannot be < 0.0"
);
// convert input periods to frequency
p_freq
[
0
]
=
p_freq
[
1
]
=
p_freq
[
2
]
=
0.0
;
if
(
p_flag
[
0
])
p_freq
[
0
]
=
1.0
/
p_period
[
0
];
if
(
p_flag
[
1
])
p_freq
[
1
]
=
1.0
/
p_period
[
1
];
if
(
p_flag
[
2
])
p_freq
[
2
]
=
1.0
/
p_period
[
2
];
// create a new compute temp style
// id = fix-ID + temp
// compute group = all since pressure is always global (group all)
// and thus its KE/temperature contribution should use group all
int
n
=
strlen
(
id
)
+
6
;
id_temp
=
new
char
[
n
];
strcpy
(
id_temp
,
id
);
strcat
(
id_temp
,
"_temp"
);
char
**
newarg
=
new
char
*
[
3
];
newarg
[
0
]
=
id_temp
;
newarg
[
1
]
=
(
char
*
)
"all"
;
newarg
[
2
]
=
(
char
*
)
"temp"
;
modify
->
add_compute
(
3
,
newarg
);
delete
[]
newarg
;
tcomputeflag
=
1
;
// create a new compute pressure style
// id = fix-ID + press, compute group = all
// pass id_temp as 4th arg to pressure constructor
n
=
strlen
(
id
)
+
7
;
id_press
=
new
char
[
n
];
strcpy
(
id_press
,
id
);
strcat
(
id_press
,
"_press"
);
newarg
=
new
char
*
[
4
];
newarg
[
0
]
=
id_press
;
newarg
[
1
]
=
(
char
*
)
"all"
;
newarg
[
2
]
=
(
char
*
)
"pressure"
;
newarg
[
3
]
=
id_temp
;
modify
->
add_compute
(
4
,
newarg
);
delete
[]
newarg
;
pcomputeflag
=
1
;
}
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