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pair_cg_cmm_coul_cut.cpp
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Created
Thu, Aug 15, 04:39
Size
6 KB
Mime Type
text/x-c
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Sat, Aug 17, 04:39 (1 d, 23 h)
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19878557
Attached To
rLAMMPS lammps
pair_cg_cmm_coul_cut.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
CMM coarse grained MD potentials. Coulomb with cutoff version.
Contributing author: Axel Kohlmeyer <akohlmey@gmail.com>
------------------------------------------------------------------------- */
#include "pair_cg_cmm_coul_cut.h"
#include "memory.h"
#include "atom.h"
#include "string.h"
#define MIN(a,b) ((a) < (b) ? (a) : (b))
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PairCGCMMCoulCut
::
PairCGCMMCoulCut
(
LAMMPS
*
lmp
)
:
PairCMMCommon
(
lmp
)
{
respa_enable
=
0
;
single_enable
=
0
;
}
/* ---------------------------------------------------------------------- */
PairCGCMMCoulCut
::~
PairCGCMMCoulCut
()
{
if
(
allocated_coul
)
{
memory
->
destroy
(
cut_lj
);
memory
->
destroy
(
cut_ljsq
);
memory
->
destroy
(
cut_coul
);
memory
->
destroy
(
cut_coulsq
);
allocated_coul
=
0
;
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMMCoulCut
::
allocate
()
{
PairCMMCommon
::
allocate
();
allocated_coul
=
1
;
int
n
=
atom
->
ntypes
;
memory
->
create
(
cut_lj
,
n
+
1
,
n
+
1
,
"paircg:cut_lj"
);
memory
->
create
(
cut_ljsq
,
n
+
1
,
n
+
1
,
"paircg:cut_ljsq"
);
memory
->
create
(
cut_coul
,
n
+
1
,
n
+
1
,
"paircg:cut_coul"
);
memory
->
create
(
cut_coulsq
,
n
+
1
,
n
+
1
,
"paircg:cut_coulsq"
);
}
/* ---------------------------------------------------------------------- */
void
PairCGCMMCoulCut
::
init_style
()
{
if
(
!
atom
->
q_flag
)
error
->
all
(
"Pair style cg/cut/coul/cut requires atom attribute q"
);
PairCMMCommon
::
init_style
();
// set rRESPA cutoffs
if
(
strstr
(
update
->
integrate_style
,
"respa"
)
&&
((
Respa
*
)
update
->
integrate
)
->
level_inner
>=
0
)
cut_respa
=
((
Respa
*
)
update
->
integrate
)
->
cutoff
;
else
cut_respa
=
NULL
;
}
/* ---------------------------------------------------------------------- */
double
PairCGCMMCoulCut
::
init_one
(
int
i
,
int
j
)
{
double
mycut
=
PairCMMCommon
::
init_one
(
i
,
j
);
// check interior rRESPA cutoff
if
(
cut_respa
&&
MIN
(
cut_lj
[
i
][
j
],
cut_coul
[
i
][
j
])
<
cut_respa
[
3
])
error
->
all
(
"Pair cutoff < Respa interior cutoff"
);
return
mycut
;
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- *
* the real compute work is done in the PairCMMCommon::eval_XXX<>() templates
* in the common PairCG class. Through using templates we can have one
* implementation for all CG varieties _and_ gain speed through having
* the compiler optimize away conditionals within the innerloops that
* can be predetermined outside the loop through instantiation of the
* different combination of template flags.
* ---------------------------------------------------------------------- */
void
PairCGCMMCoulCut
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
{
ev_setup
(
eflag
,
vflag
);
}
else
{
evflag
=
vflag_fdotr
=
0
;
}
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
{
return
eval_verlet
<
1
,
1
,
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_verlet
<
1
,
1
,
0
,
CG_COUL_CUT
>
();
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_verlet
<
1
,
0
,
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_verlet
<
1
,
0
,
0
,
CG_COUL_CUT
>
();
}
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_verlet
<
0
,
0
,
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_verlet
<
0
,
0
,
0
,
CG_COUL_CUT
>
();
}
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMMCoulCut
::
compute_inner
()
{
if
(
force
->
newton_pair
)
{
return
eval_inner
<
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_inner
<
0
,
CG_COUL_CUT
>
();
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMMCoulCut
::
compute_middle
()
{
if
(
force
->
newton_pair
)
{
return
eval_middle
<
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_middle
<
0
,
CG_COUL_CUT
>
();
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMMCoulCut
::
compute_outer
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
{
ev_setup
(
eflag
,
vflag
);
}
else
{
evflag
=
0
;
}
if
(
evflag
)
{
if
(
eflag
)
{
if
(
vflag
)
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
1
,
1
,
1
,
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_outer
<
1
,
1
,
1
,
0
,
CG_COUL_CUT
>
();
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
1
,
1
,
0
,
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_outer
<
1
,
1
,
0
,
0
,
CG_COUL_CUT
>
();
}
}
}
else
{
if
(
vflag
)
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
1
,
0
,
1
,
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_outer
<
1
,
0
,
1
,
0
,
CG_COUL_CUT
>
();
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
1
,
0
,
0
,
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_outer
<
1
,
0
,
0
,
0
,
CG_COUL_CUT
>
();
}
}
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
0
,
0
,
0
,
1
,
CG_COUL_CUT
>
();
}
else
{
return
eval_outer
<
0
,
0
,
0
,
0
,
CG_COUL_CUT
>
();
}
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMMCoulCut
::
write_restart
(
FILE
*
fp
)
{
write_restart_settings
(
fp
);
PairCMMCommon
::
write_restart
(
fp
);
}
/* ---------------------------------------------------------------------- */
void
PairCGCMMCoulCut
::
read_restart
(
FILE
*
fp
)
{
read_restart_settings
(
fp
);
allocate
();
PairCMMCommon
::
read_restart
(
fp
);
}
/* ---------------------------------------------------------------------- */
double
PairCGCMMCoulCut
::
memory_usage
()
{
double
bytes
=
PairCMMCommon
::
memory_usage
();
int
n
=
atom
->
ntypes
;
// cut_coul/cut_coulsq/cut_lj/cut_ljsq;
bytes
+=
(
n
+
1
)
*
(
n
+
1
)
*
sizeof
(
double
)
*
4
;
return
bytes
;
}
/* ---------------------------------------------------------------------- */
double
PairCGCMMCoulCut
::
single
(
int
i
,
int
j
,
int
itype
,
int
jtype
,
double
rsq
,
double
factor_coul
,
double
factor_lj
,
double
&
fforce
)
{
return
eval_single
(
CG_COUL_CUT
,
i
,
j
,
itype
,
jtype
,
rsq
,
factor_coul
,
factor_lj
,
fforce
);
}
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