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pair_cg_cmm.cpp
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Sun, Jun 30, 22:24
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Tue, Jul 2, 22:24 (2 d)
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rLAMMPS lammps
pair_cg_cmm.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. Plain version w/o charges.
Contributing author: Axel Kohlmeyer <akohlmey@gmail.com>
------------------------------------------------------------------------- */
#include "pair_cg_cmm.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PairCGCMM
::
PairCGCMM
(
LAMMPS
*
lmp
)
:
PairCMMCommon
(
lmp
)
{
respa_enable
=
0
;
single_enable
=
0
;
}
/* ---------------------------------------------------------------------- */
PairCGCMM
::~
PairCGCMM
()
{
/* empty */
;
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- *
* 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
PairCGCMM
::
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_NONE
>
();
}
else
{
return
eval_verlet
<
1
,
1
,
0
,
CG_COUL_NONE
>
();
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_verlet
<
1
,
0
,
1
,
CG_COUL_NONE
>
();
}
else
{
return
eval_verlet
<
1
,
0
,
0
,
CG_COUL_NONE
>
();
}
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_verlet
<
0
,
0
,
1
,
CG_COUL_NONE
>
();
}
else
{
return
eval_verlet
<
0
,
0
,
0
,
CG_COUL_NONE
>
();
}
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMM
::
compute_inner
()
{
if
(
force
->
newton_pair
)
{
return
eval_inner
<
1
,
CG_COUL_NONE
>
();
}
else
{
return
eval_inner
<
0
,
CG_COUL_NONE
>
();
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMM
::
compute_middle
()
{
if
(
force
->
newton_pair
)
{
return
eval_middle
<
1
,
CG_COUL_NONE
>
();
}
else
{
return
eval_middle
<
0
,
CG_COUL_NONE
>
();
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMM
::
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_NONE
>
();
}
else
{
return
eval_outer
<
1
,
1
,
1
,
0
,
CG_COUL_NONE
>
();
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
1
,
1
,
0
,
1
,
CG_COUL_NONE
>
();
}
else
{
return
eval_outer
<
1
,
1
,
0
,
0
,
CG_COUL_NONE
>
();
}
}
}
else
{
if
(
vflag
)
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
1
,
0
,
1
,
1
,
CG_COUL_NONE
>
();
}
else
{
return
eval_outer
<
1
,
0
,
1
,
0
,
CG_COUL_NONE
>
();
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
1
,
0
,
0
,
1
,
CG_COUL_NONE
>
();
}
else
{
return
eval_outer
<
1
,
0
,
0
,
0
,
CG_COUL_NONE
>
();
}
}
}
}
else
{
if
(
force
->
newton_pair
)
{
return
eval_outer
<
0
,
0
,
0
,
1
,
CG_COUL_NONE
>
();
}
else
{
return
eval_outer
<
0
,
0
,
0
,
0
,
CG_COUL_NONE
>
();
}
}
}
/* ---------------------------------------------------------------------- */
void
PairCGCMM
::
write_restart
(
FILE
*
fp
)
{
write_restart_settings
(
fp
);
PairCMMCommon
::
write_restart
(
fp
);
}
/* ---------------------------------------------------------------------- */
void
PairCGCMM
::
read_restart
(
FILE
*
fp
)
{
read_restart_settings
(
fp
);
allocate
();
PairCMMCommon
::
read_restart
(
fp
);
}
/* ---------------------------------------------------------------------- */
double
PairCGCMM
::
single
(
int
i
,
int
j
,
int
itype
,
int
jtype
,
double
rsq
,
double
factor_coul
,
double
factor_lj
,
double
&
fforce
)
{
return
eval_single
(
CG_COUL_NONE
,
i
,
j
,
itype
,
jtype
,
rsq
,
factor_coul
,
factor_lj
,
fforce
);
}
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