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pair_lj_charmmfsw_coul_charmmfsh.cpp
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rLAMMPS lammps
pair_lj_charmmfsw_coul_charmmfsh.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: Paul Crozier (SNL)
The lj-fsw/coul-fsh (force-switched and force-shifted) sections
were provided by Robert Meissner
and Lucio Colombi Ciacchi of Bremen University, Bremen, Germany,
with additional assistance from Robert A. Latour, Clemson University
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_lj_charmmfsw_coul_charmmfsh.h"
#include "atom.h"
#include "update.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PairLJCharmmfswCoulCharmmfsh
::
PairLJCharmmfswCoulCharmmfsh
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{
implicit
=
0
;
mix_flag
=
ARITHMETIC
;
writedata
=
1
;
// short-range/long-range flag accessed by DihedralCharmmfsw
dihedflag
=
0
;
// switch qqr2e from LAMMPS value to CHARMM value
if
(
strcmp
(
update
->
unit_style
,
"real"
)
==
0
)
{
if
((
comm
->
me
==
0
)
&&
(
force
->
qqr2e
!=
force
->
qqr2e_charmm_real
))
error
->
message
(
FLERR
,
"Switching to CHARMM coulomb energy"
" conversion constant"
);
force
->
qqr2e
=
force
->
qqr2e_charmm_real
;
}
}
/* ---------------------------------------------------------------------- */
PairLJCharmmfswCoulCharmmfsh
::~
PairLJCharmmfswCoulCharmmfsh
()
{
if
(
!
copymode
)
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
cutsq
);
memory
->
destroy
(
epsilon
);
memory
->
destroy
(
sigma
);
memory
->
destroy
(
eps14
);
memory
->
destroy
(
sigma14
);
memory
->
destroy
(
lj1
);
memory
->
destroy
(
lj2
);
memory
->
destroy
(
lj3
);
memory
->
destroy
(
lj4
);
memory
->
destroy
(
lj14_1
);
memory
->
destroy
(
lj14_2
);
memory
->
destroy
(
lj14_3
);
memory
->
destroy
(
lj14_4
);
}
}
// switch qqr2e back from CHARMM value to LAMMPS value
if
(
update
&&
strcmp
(
update
->
unit_style
,
"real"
)
==
0
)
{
if
((
comm
->
me
==
0
)
&&
(
force
->
qqr2e
==
force
->
qqr2e_charmm_real
))
error
->
message
(
FLERR
,
"Restoring original LAMMPS coulomb energy"
" conversion constant"
);
force
->
qqr2e
=
force
->
qqr2e_lammps_real
;
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
compute
(
int
eflag
,
int
vflag
)
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
qtmp
,
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
evdwl12
,
evdwl6
,
ecoul
,
fpair
;
double
r
,
rinv
,
r3inv
,
rsq
,
r2inv
,
r6inv
,
forcecoul
,
forcelj
,
factor_coul
,
factor_lj
;
double
switch1
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
evdwl
=
ecoul
=
0.0
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
double
*
q
=
atom
->
q
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
*
special_coul
=
force
->
special_coul
;
double
*
special_lj
=
force
->
special_lj
;
int
newton_pair
=
force
->
newton_pair
;
double
qqrd2e
=
force
->
qqrd2e
;
inum
=
list
->
inum
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
// loop over neighbors of my atoms
for
(
ii
=
0
;
ii
<
inum
;
ii
++
)
{
i
=
ilist
[
ii
];
qtmp
=
q
[
i
];
xtmp
=
x
[
i
][
0
];
ytmp
=
x
[
i
][
1
];
ztmp
=
x
[
i
][
2
];
itype
=
type
[
i
];
jlist
=
firstneigh
[
i
];
jnum
=
numneigh
[
i
];
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
jlist
[
jj
];
factor_lj
=
special_lj
[
sbmask
(
j
)];
factor_coul
=
special_coul
[
sbmask
(
j
)];
j
&=
NEIGHMASK
;
delx
=
xtmp
-
x
[
j
][
0
];
dely
=
ytmp
-
x
[
j
][
1
];
delz
=
ztmp
-
x
[
j
][
2
];
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
if
(
rsq
<
cut_bothsq
)
{
r2inv
=
1.0
/
rsq
;
r
=
sqrt
(
rsq
);
if
(
rsq
<
cut_coulsq
)
{
forcecoul
=
qqrd2e
*
qtmp
*
q
[
j
]
*
(
sqrt
(
r2inv
)
-
r
*
cut_coulinv
*
cut_coulinv
);
}
else
forcecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
)
{
r6inv
=
r2inv
*
r2inv
*
r2inv
;
jtype
=
type
[
j
];
forcelj
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
]);
if
(
rsq
>
cut_lj_innersq
)
{
switch1
=
(
cut_ljsq
-
rsq
)
*
(
cut_ljsq
-
rsq
)
*
(
cut_ljsq
+
2.0
*
rsq
-
3.0
*
cut_lj_innersq
)
/
denom_lj
;
forcelj
=
forcelj
*
switch1
;
}
}
else
forcelj
=
0.0
;
fpair
=
(
factor_coul
*
forcecoul
+
factor_lj
*
forcelj
)
*
r2inv
;
f
[
i
][
0
]
+=
delx
*
fpair
;
f
[
i
][
1
]
+=
dely
*
fpair
;
f
[
i
][
2
]
+=
delz
*
fpair
;
if
(
newton_pair
||
j
<
nlocal
)
{
f
[
j
][
0
]
-=
delx
*
fpair
;
f
[
j
][
1
]
-=
dely
*
fpair
;
f
[
j
][
2
]
-=
delz
*
fpair
;
}
if
(
eflag
)
{
if
(
rsq
<
cut_coulsq
)
{
ecoul
=
qqrd2e
*
qtmp
*
q
[
j
]
*
(
sqrt
(
r2inv
)
+
cut_coulinv
*
cut_coulinv
*
r
-
2.0
*
cut_coulinv
);
ecoul
*=
factor_coul
;
}
else
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
)
{
if
(
rsq
>
cut_lj_innersq
)
{
rinv
=
1.0
/
r
;
r3inv
=
rinv
*
rinv
*
rinv
;
evdwl12
=
lj3
[
itype
][
jtype
]
*
cut_lj6
*
denom_lj12
*
(
r6inv
-
cut_lj6inv
)
*
(
r6inv
-
cut_lj6inv
);
evdwl6
=
-
lj4
[
itype
][
jtype
]
*
cut_lj3
*
denom_lj6
*
(
r3inv
-
cut_lj3inv
)
*
(
r3inv
-
cut_lj3inv
);;
evdwl
=
evdwl12
+
evdwl6
;
}
else
{
evdwl12
=
r6inv
*
lj3
[
itype
][
jtype
]
*
r6inv
-
lj3
[
itype
][
jtype
]
*
cut_lj_inner6inv
*
cut_lj6inv
;
evdwl6
=
-
lj4
[
itype
][
jtype
]
*
r6inv
+
lj4
[
itype
][
jtype
]
*
cut_lj_inner3inv
*
cut_lj3inv
;
evdwl
=
evdwl12
+
evdwl6
;
}
evdwl
*=
factor_lj
;
}
else
evdwl
=
0.0
;
}
if
(
evflag
)
ev_tally
(
i
,
j
,
nlocal
,
newton_pair
,
evdwl
,
ecoul
,
fpair
,
delx
,
dely
,
delz
);
}
}
}
if
(
vflag_fdotr
)
virial_fdotr_compute
();
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
allocate
()
{
allocated
=
1
;
int
n
=
atom
->
ntypes
;
memory
->
create
(
setflag
,
n
+
1
,
n
+
1
,
"pair:setflag"
);
for
(
int
i
=
1
;
i
<=
n
;
i
++
)
for
(
int
j
=
i
;
j
<=
n
;
j
++
)
setflag
[
i
][
j
]
=
0
;
memory
->
create
(
cutsq
,
n
+
1
,
n
+
1
,
"pair:cutsq"
);
memory
->
create
(
epsilon
,
n
+
1
,
n
+
1
,
"pair:epsilon"
);
memory
->
create
(
sigma
,
n
+
1
,
n
+
1
,
"pair:sigma"
);
memory
->
create
(
eps14
,
n
+
1
,
n
+
1
,
"pair:eps14"
);
memory
->
create
(
sigma14
,
n
+
1
,
n
+
1
,
"pair:sigma14"
);
memory
->
create
(
lj1
,
n
+
1
,
n
+
1
,
"pair:lj1"
);
memory
->
create
(
lj2
,
n
+
1
,
n
+
1
,
"pair:lj2"
);
memory
->
create
(
lj3
,
n
+
1
,
n
+
1
,
"pair:lj3"
);
memory
->
create
(
lj4
,
n
+
1
,
n
+
1
,
"pair:lj4"
);
memory
->
create
(
lj14_1
,
n
+
1
,
n
+
1
,
"pair:lj14_1"
);
memory
->
create
(
lj14_2
,
n
+
1
,
n
+
1
,
"pair:lj14_2"
);
memory
->
create
(
lj14_3
,
n
+
1
,
n
+
1
,
"pair:lj14_3"
);
memory
->
create
(
lj14_4
,
n
+
1
,
n
+
1
,
"pair:lj14_4"
);
}
/* ----------------------------------------------------------------------
global settings
unlike other pair styles,
there are no individual pair settings that these override
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
2
&&
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
cut_lj_inner
=
force
->
numeric
(
FLERR
,
arg
[
0
]);
cut_lj
=
force
->
numeric
(
FLERR
,
arg
[
1
]);
if
(
narg
==
2
)
{
cut_coul
=
cut_lj
;
}
else
{
cut_coul
=
force
->
numeric
(
FLERR
,
arg
[
2
]);
}
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
coeff
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
4
&&
narg
!=
6
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
if
(
!
allocated
)
allocate
();
int
ilo
,
ihi
,
jlo
,
jhi
;
force
->
bounds
(
FLERR
,
arg
[
0
],
atom
->
ntypes
,
ilo
,
ihi
);
force
->
bounds
(
FLERR
,
arg
[
1
],
atom
->
ntypes
,
jlo
,
jhi
);
double
epsilon_one
=
force
->
numeric
(
FLERR
,
arg
[
2
]);
double
sigma_one
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
double
eps14_one
=
epsilon_one
;
double
sigma14_one
=
sigma_one
;
if
(
narg
==
6
)
{
eps14_one
=
force
->
numeric
(
FLERR
,
arg
[
4
]);
sigma14_one
=
force
->
numeric
(
FLERR
,
arg
[
5
]);
}
int
count
=
0
;
for
(
int
i
=
ilo
;
i
<=
ihi
;
i
++
)
{
for
(
int
j
=
MAX
(
jlo
,
i
);
j
<=
jhi
;
j
++
)
{
epsilon
[
i
][
j
]
=
epsilon_one
;
sigma
[
i
][
j
]
=
sigma_one
;
eps14
[
i
][
j
]
=
eps14_one
;
sigma14
[
i
][
j
]
=
sigma14_one
;
setflag
[
i
][
j
]
=
1
;
count
++
;
}
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
init_style
()
{
if
(
!
atom
->
q_flag
)
error
->
all
(
FLERR
,
"Pair style lj/charmmfsw/coul/charmmfsh "
"requires atom attribute q"
);
neighbor
->
request
(
this
,
instance_me
);
// require cut_lj_inner < cut_lj
if
(
cut_lj_inner
>=
cut_lj
)
error
->
all
(
FLERR
,
"Pair inner lj cutoff >= Pair outer lj cutoff"
);
cut_lj_innersq
=
cut_lj_inner
*
cut_lj_inner
;
cut_ljsq
=
cut_lj
*
cut_lj
;
cut_ljinv
=
1.0
/
cut_lj
;
cut_lj_innerinv
=
1.0
/
cut_lj_inner
;
cut_lj3
=
cut_lj
*
cut_lj
*
cut_lj
;
cut_lj3inv
=
cut_ljinv
*
cut_ljinv
*
cut_ljinv
;
cut_lj_inner3inv
=
cut_lj_innerinv
*
cut_lj_innerinv
*
cut_lj_innerinv
;
cut_lj_inner3
=
cut_lj_inner
*
cut_lj_inner
*
cut_lj_inner
;
cut_lj6
=
cut_ljsq
*
cut_ljsq
*
cut_ljsq
;
cut_lj6inv
=
cut_lj3inv
*
cut_lj3inv
;
cut_lj_inner6inv
=
cut_lj_inner3inv
*
cut_lj_inner3inv
;
cut_lj_inner6
=
cut_lj_innersq
*
cut_lj_innersq
*
cut_lj_innersq
;
cut_coulsq
=
cut_coul
*
cut_coul
;
cut_coulinv
=
1.0
/
cut_coul
;
cut_bothsq
=
MAX
(
cut_ljsq
,
cut_coulsq
);
denom_lj
=
(
cut_ljsq
-
cut_lj_innersq
)
*
(
cut_ljsq
-
cut_lj_innersq
)
*
(
cut_ljsq
-
cut_lj_innersq
);
denom_lj12
=
1.0
/
(
cut_lj6
-
cut_lj_inner6
);
denom_lj6
=
1.0
/
(
cut_lj3
-
cut_lj_inner3
);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double
PairLJCharmmfswCoulCharmmfsh
::
init_one
(
int
i
,
int
j
)
{
if
(
setflag
[
i
][
j
]
==
0
)
{
epsilon
[
i
][
j
]
=
mix_energy
(
epsilon
[
i
][
i
],
epsilon
[
j
][
j
],
sigma
[
i
][
i
],
sigma
[
j
][
j
]);
sigma
[
i
][
j
]
=
mix_distance
(
sigma
[
i
][
i
],
sigma
[
j
][
j
]);
eps14
[
i
][
j
]
=
mix_energy
(
eps14
[
i
][
i
],
eps14
[
j
][
j
],
sigma14
[
i
][
i
],
sigma14
[
j
][
j
]);
sigma14
[
i
][
j
]
=
mix_distance
(
sigma14
[
i
][
i
],
sigma14
[
j
][
j
]);
}
double
cut
=
MAX
(
cut_lj
,
cut_coul
);
lj1
[
i
][
j
]
=
48.0
*
epsilon
[
i
][
j
]
*
pow
(
sigma
[
i
][
j
],
12.0
);
lj2
[
i
][
j
]
=
24.0
*
epsilon
[
i
][
j
]
*
pow
(
sigma
[
i
][
j
],
6.0
);
lj3
[
i
][
j
]
=
4.0
*
epsilon
[
i
][
j
]
*
pow
(
sigma
[
i
][
j
],
12.0
);
lj4
[
i
][
j
]
=
4.0
*
epsilon
[
i
][
j
]
*
pow
(
sigma
[
i
][
j
],
6.0
);
lj14_1
[
i
][
j
]
=
48.0
*
eps14
[
i
][
j
]
*
pow
(
sigma14
[
i
][
j
],
12.0
);
lj14_2
[
i
][
j
]
=
24.0
*
eps14
[
i
][
j
]
*
pow
(
sigma14
[
i
][
j
],
6.0
);
lj14_3
[
i
][
j
]
=
4.0
*
eps14
[
i
][
j
]
*
pow
(
sigma14
[
i
][
j
],
12.0
);
lj14_4
[
i
][
j
]
=
4.0
*
eps14
[
i
][
j
]
*
pow
(
sigma14
[
i
][
j
],
6.0
);
lj1
[
j
][
i
]
=
lj1
[
i
][
j
];
lj2
[
j
][
i
]
=
lj2
[
i
][
j
];
lj3
[
j
][
i
]
=
lj3
[
i
][
j
];
lj4
[
j
][
i
]
=
lj4
[
i
][
j
];
lj14_1
[
j
][
i
]
=
lj14_1
[
i
][
j
];
lj14_2
[
j
][
i
]
=
lj14_2
[
i
][
j
];
lj14_3
[
j
][
i
]
=
lj14_3
[
i
][
j
];
lj14_4
[
j
][
i
]
=
lj14_4
[
i
][
j
];
return
cut
;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
write_data
(
FILE
*
fp
)
{
for
(
int
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
fprintf
(
fp
,
"%d %g %g %g %g
\n
"
,
i
,
epsilon
[
i
][
i
],
sigma
[
i
][
i
],
eps14
[
i
][
i
],
sigma14
[
i
][
i
]);
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
write_data_all
(
FILE
*
fp
)
{
for
(
int
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
int
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
fprintf
(
fp
,
"%d %d %g %g %g %g
\n
"
,
i
,
j
,
epsilon
[
i
][
j
],
sigma
[
i
][
j
],
eps14
[
i
][
j
],
sigma14
[
i
][
j
]);
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
write_restart
(
FILE
*
fp
)
{
write_restart_settings
(
fp
);
int
i
,
j
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
{
fwrite
(
&
setflag
[
i
][
j
],
sizeof
(
int
),
1
,
fp
);
if
(
setflag
[
i
][
j
])
{
fwrite
(
&
epsilon
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
sigma
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
eps14
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
sigma14
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
read_restart
(
FILE
*
fp
)
{
read_restart_settings
(
fp
);
allocate
();
int
i
,
j
;
int
me
=
comm
->
me
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
{
if
(
me
==
0
)
fread
(
&
setflag
[
i
][
j
],
sizeof
(
int
),
1
,
fp
);
MPI_Bcast
(
&
setflag
[
i
][
j
],
1
,
MPI_INT
,
0
,
world
);
if
(
setflag
[
i
][
j
])
{
if
(
me
==
0
)
{
fread
(
&
epsilon
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fread
(
&
sigma
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fread
(
&
eps14
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fread
(
&
sigma14
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
}
MPI_Bcast
(
&
epsilon
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
sigma
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
eps14
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
sigma14
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
write_restart_settings
(
FILE
*
fp
)
{
fwrite
(
&
cut_lj_inner
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
cut_lj
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
cut_coul
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
offset_flag
,
sizeof
(
int
),
1
,
fp
);
fwrite
(
&
mix_flag
,
sizeof
(
int
),
1
,
fp
);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJCharmmfswCoulCharmmfsh
::
read_restart_settings
(
FILE
*
fp
)
{
if
(
comm
->
me
==
0
)
{
fread
(
&
cut_lj_inner
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
cut_lj
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
cut_coul
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
offset_flag
,
sizeof
(
int
),
1
,
fp
);
fread
(
&
mix_flag
,
sizeof
(
int
),
1
,
fp
);
}
MPI_Bcast
(
&
cut_lj_inner
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
cut_lj
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
cut_coul
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
offset_flag
,
1
,
MPI_INT
,
0
,
world
);
MPI_Bcast
(
&
mix_flag
,
1
,
MPI_INT
,
0
,
world
);
}
/* ---------------------------------------------------------------------- */
double
PairLJCharmmfswCoulCharmmfsh
::
single
(
int
i
,
int
j
,
int
itype
,
int
jtype
,
double
rsq
,
double
factor_coul
,
double
factor_lj
,
double
&
fforce
)
{
double
r
,
rinv
,
r2inv
,
r3inv
,
r6inv
,
forcecoul
,
forcelj
;
double
phicoul
,
philj
,
philj12
,
philj6
;
double
switch1
;
r2inv
=
1.0
/
rsq
;
r
=
sqrt
(
rsq
);
rinv
=
1.0
/
r
;
if
(
rsq
<
cut_coulsq
)
{
forcecoul
=
force
->
qqrd2e
*
atom
->
q
[
i
]
*
atom
->
q
[
j
]
*
(
sqrt
(
r2inv
)
-
r
*
cut_coulinv
*
cut_coulinv
);
}
else
forcecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
)
{
r6inv
=
r2inv
*
r2inv
*
r2inv
;
r3inv
=
rinv
*
rinv
*
rinv
;
forcelj
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
]);
if
(
rsq
>
cut_lj_innersq
)
{
switch1
=
(
cut_ljsq
-
rsq
)
*
(
cut_ljsq
-
rsq
)
*
(
cut_ljsq
+
2.0
*
rsq
-
3.0
*
cut_lj_innersq
)
/
denom_lj
;
forcelj
=
forcelj
*
switch1
;
}
}
else
forcelj
=
0.0
;
fforce
=
(
factor_coul
*
forcecoul
+
factor_lj
*
forcelj
)
*
r2inv
;
double
eng
=
0.0
;
if
(
rsq
<
cut_coulsq
)
{
phicoul
=
force
->
qqrd2e
*
atom
->
q
[
i
]
*
atom
->
q
[
j
]
*
(
sqrt
(
r2inv
)
+
cut_coulinv
*
cut_coulinv
*
r
-
2.0
*
cut_coulinv
);
eng
+=
factor_coul
*
phicoul
;
}
if
(
rsq
<
cut_ljsq
)
{
if
(
rsq
>
cut_lj_innersq
)
{
philj12
=
lj3
[
itype
][
jtype
]
*
cut_lj6
*
denom_lj12
*
(
r6inv
-
cut_lj6inv
)
*
(
r6inv
-
cut_lj6inv
);
philj6
=
-
lj4
[
itype
][
jtype
]
*
cut_lj3
*
denom_lj6
*
(
r3inv
-
cut_lj3inv
)
*
(
r3inv
-
cut_lj3inv
);;
philj
=
philj12
+
philj6
;
}
else
{
philj12
=
r6inv
*
lj3
[
itype
][
jtype
]
*
r6inv
-
lj3
[
itype
][
jtype
]
*
cut_lj_inner6inv
*
cut_lj6inv
;
philj6
=
-
lj4
[
itype
][
jtype
]
*
r6inv
+
lj4
[
itype
][
jtype
]
*
cut_lj_inner3inv
*
cut_lj3inv
;
philj
=
philj12
+
philj6
;
}
eng
+=
factor_lj
*
philj
;
}
return
eng
;
}
/* ---------------------------------------------------------------------- */
void
*
PairLJCharmmfswCoulCharmmfsh
::
extract
(
const
char
*
str
,
int
&
dim
)
{
dim
=
2
;
if
(
strcmp
(
str
,
"lj14_1"
)
==
0
)
return
(
void
*
)
lj14_1
;
if
(
strcmp
(
str
,
"lj14_2"
)
==
0
)
return
(
void
*
)
lj14_2
;
if
(
strcmp
(
str
,
"lj14_3"
)
==
0
)
return
(
void
*
)
lj14_3
;
if
(
strcmp
(
str
,
"lj14_4"
)
==
0
)
return
(
void
*
)
lj14_4
;
dim
=
0
;
if
(
strcmp
(
str
,
"implicit"
)
==
0
)
return
(
void
*
)
&
implicit
;
// info extracted by dihedral_charmmfsw
if
(
strcmp
(
str
,
"cut_coul"
)
==
0
)
return
(
void
*
)
&
cut_coul
;
if
(
strcmp
(
str
,
"cut_lj_inner"
)
==
0
)
return
(
void
*
)
&
cut_lj_inner
;
if
(
strcmp
(
str
,
"cut_lj"
)
==
0
)
return
(
void
*
)
&
cut_lj
;
if
(
strcmp
(
str
,
"dihedflag"
)
==
0
)
return
(
void
*
)
&
dihedflag
;
return
NULL
;
}
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