Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F78650323
pair_lj_cut_coul_long_soft.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Aug 22, 04:39
Size
29 KB
Mime Type
text/x-c
Expires
Sat, Aug 24, 04:39 (2 d)
Engine
blob
Format
Raw Data
Handle
20080934
Attached To
rLAMMPS lammps
pair_lj_cut_coul_long_soft.cpp
View Options
/* ----------------------------------------------------------------------
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)
Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
------------------------------------------------------------------------- */
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "pair_lj_cut_coul_long_soft.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "kspace.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairLJCutCoulLongSoft
::
PairLJCutCoulLongSoft
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{
ewaldflag
=
pppmflag
=
1
;
respa_enable
=
1
;
writedata
=
1
;
qdist
=
0.0
;
}
/* ---------------------------------------------------------------------- */
PairLJCutCoulLongSoft
::~
PairLJCutCoulLongSoft
()
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
cutsq
);
memory
->
destroy
(
cut_lj
);
memory
->
destroy
(
cut_ljsq
);
memory
->
destroy
(
epsilon
);
memory
->
destroy
(
sigma
);
memory
->
destroy
(
lambda
);
memory
->
destroy
(
lj1
);
memory
->
destroy
(
lj2
);
memory
->
destroy
(
lj3
);
memory
->
destroy
(
lj4
);
memory
->
destroy
(
offset
);
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
compute
(
int
eflag
,
int
vflag
)
{
int
i
,
ii
,
j
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
qtmp
,
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
ecoul
,
fpair
;
double
r
,
rsq
,
forcecoul
,
forcelj
,
factor_coul
,
factor_lj
;
double
grij
,
expm2
,
prefactor
,
t
,
erfc
;
double
denc
,
denlj
,
r4sig6
;
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
;
jtype
=
type
[
j
];
if
(
rsq
<
cutsq
[
itype
][
jtype
])
{
if
(
rsq
<
cut_coulsq
)
{
r
=
sqrt
(
rsq
);
grij
=
g_ewald
*
r
;
expm2
=
exp
(
-
grij
*
grij
);
t
=
1.0
/
(
1.0
+
EWALD_P
*
grij
);
erfc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
expm2
;
denc
=
sqrt
(
lj4
[
itype
][
jtype
]
+
rsq
);
prefactor
=
qqrd2e
*
lj1
[
itype
][
jtype
]
*
qtmp
*
q
[
j
]
/
(
denc
*
denc
*
denc
);
forcecoul
=
prefactor
*
(
erfc
+
EWALD_F
*
grij
*
expm2
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
else
forcecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
r4sig6
=
rsq
*
rsq
/
lj2
[
itype
][
jtype
];
denlj
=
lj3
[
itype
][
jtype
]
+
rsq
*
r4sig6
;
forcelj
=
lj1
[
itype
][
jtype
]
*
epsilon
[
itype
][
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
}
else
forcelj
=
0.0
;
fpair
=
forcecoul
+
factor_lj
*
forcelj
;
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
)
{
prefactor
=
qqrd2e
*
lj1
[
itype
][
jtype
]
*
qtmp
*
q
[
j
]
/
denc
;
ecoul
=
prefactor
*
erfc
;
if
(
factor_coul
<
1.0
)
ecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
else
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
evdwl
=
lj1
[
itype
][
jtype
]
*
4.0
*
epsilon
[
itype
][
jtype
]
*
(
1.0
/
(
denlj
*
denlj
)
-
1.0
/
denlj
)
-
offset
[
itype
][
jtype
];
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
();
}
/* ---------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
compute_inner
()
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
qtmp
,
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
fpair
;
double
rsq
,
forcecoul
,
forcelj
,
factor_coul
,
factor_lj
;
double
rsw
;
double
denc
,
denlj
,
r4sig6
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
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
=
listinner
->
inum
;
ilist
=
listinner
->
ilist
;
numneigh
=
listinner
->
numneigh
;
firstneigh
=
listinner
->
firstneigh
;
double
cut_out_on
=
cut_respa
[
0
];
double
cut_out_off
=
cut_respa
[
1
];
double
cut_out_diff
=
cut_out_off
-
cut_out_on
;
double
cut_out_on_sq
=
cut_out_on
*
cut_out_on
;
double
cut_out_off_sq
=
cut_out_off
*
cut_out_off
;
// 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_out_off_sq
)
{
jtype
=
type
[
j
];
denc
=
sqrt
(
lj4
[
itype
][
jtype
]
+
rsq
);
forcecoul
=
qqrd2e
*
lj1
[
itype
][
jtype
]
*
qtmp
*
q
[
j
]
/
(
denc
*
denc
*
denc
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
forcecoul
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
r4sig6
=
rsq
*
rsq
/
lj2
[
itype
][
jtype
];
denlj
=
lj3
[
itype
][
jtype
]
+
rsq
*
r4sig6
;
forcelj
=
lj1
[
itype
][
jtype
]
*
epsilon
[
itype
][
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
}
else
forcelj
=
0.0
;
fpair
=
forcecoul
+
factor_lj
*
forcelj
;
if
(
rsq
>
cut_out_on_sq
)
{
rsw
=
(
sqrt
(
rsq
)
-
cut_out_on
)
/
cut_out_diff
;
fpair
*=
1.0
+
rsw
*
rsw
*
(
2.0
*
rsw
-
3.0
);
}
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
;
}
}
}
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
compute_middle
()
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
qtmp
,
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
fpair
;
double
rsq
,
forcecoul
,
forcelj
,
factor_coul
,
factor_lj
;
double
rsw
;
double
denc
,
denlj
,
r4sig6
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
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
=
listmiddle
->
inum
;
ilist
=
listmiddle
->
ilist
;
numneigh
=
listmiddle
->
numneigh
;
firstneigh
=
listmiddle
->
firstneigh
;
double
cut_in_off
=
cut_respa
[
0
];
double
cut_in_on
=
cut_respa
[
1
];
double
cut_out_on
=
cut_respa
[
2
];
double
cut_out_off
=
cut_respa
[
3
];
double
cut_in_diff
=
cut_in_on
-
cut_in_off
;
double
cut_out_diff
=
cut_out_off
-
cut_out_on
;
double
cut_in_off_sq
=
cut_in_off
*
cut_in_off
;
double
cut_in_on_sq
=
cut_in_on
*
cut_in_on
;
double
cut_out_on_sq
=
cut_out_on
*
cut_out_on
;
double
cut_out_off_sq
=
cut_out_off
*
cut_out_off
;
// 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_out_off_sq
&&
rsq
>
cut_in_off_sq
)
{
jtype
=
type
[
j
];
denc
=
sqrt
(
lj4
[
itype
][
jtype
]
+
rsq
);
forcecoul
=
qqrd2e
*
lj1
[
itype
][
jtype
]
*
qtmp
*
q
[
j
]
/
(
denc
*
denc
*
denc
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
forcecoul
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
r4sig6
=
rsq
*
rsq
/
lj2
[
itype
][
jtype
];
denlj
=
lj3
[
itype
][
jtype
]
+
rsq
*
r4sig6
;
forcelj
=
lj1
[
itype
][
jtype
]
*
epsilon
[
itype
][
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
}
else
forcelj
=
0.0
;
fpair
=
forcecoul
+
factor_lj
*
forcelj
;
if
(
rsq
<
cut_in_on_sq
)
{
rsw
=
(
sqrt
(
rsq
)
-
cut_in_off
)
/
cut_in_diff
;
fpair
*=
rsw
*
rsw
*
(
3.0
-
2.0
*
rsw
);
}
if
(
rsq
>
cut_out_on_sq
)
{
rsw
=
(
sqrt
(
rsq
)
-
cut_out_on
)
/
cut_out_diff
;
fpair
*=
1.0
+
rsw
*
rsw
*
(
2.0
*
rsw
-
3.0
);
}
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
;
}
}
}
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
compute_outer
(
int
eflag
,
int
vflag
)
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
qtmp
,
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
ecoul
,
fpair
;
double
r
,
rsq
,
forcecoul
,
forcelj
,
factor_coul
,
factor_lj
;
double
grij
,
expm2
,
fprefactor
,
eprefactor
,
t
,
erfc
;
double
rsw
;
double
denc
,
denlj
,
r4sig6
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
evdwl
=
ecoul
=
0.0
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
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
=
listouter
->
inum
;
ilist
=
listouter
->
ilist
;
numneigh
=
listouter
->
numneigh
;
firstneigh
=
listouter
->
firstneigh
;
double
cut_in_off
=
cut_respa
[
2
];
double
cut_in_on
=
cut_respa
[
3
];
double
cut_in_diff
=
cut_in_on
-
cut_in_off
;
double
cut_in_off_sq
=
cut_in_off
*
cut_in_off
;
double
cut_in_on_sq
=
cut_in_on
*
cut_in_on
;
// 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
;
jtype
=
type
[
j
];
if
(
rsq
<
cutsq
[
itype
][
jtype
])
{
if
(
rsq
<
cut_coulsq
)
{
r
=
sqrt
(
rsq
);
grij
=
g_ewald
*
r
;
expm2
=
exp
(
-
grij
*
grij
);
t
=
1.0
/
(
1.0
+
EWALD_P
*
grij
);
erfc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
expm2
;
denc
=
sqrt
(
lj4
[
itype
][
jtype
]
+
rsq
);
fprefactor
=
qqrd2e
*
lj1
[
itype
][
jtype
]
*
qtmp
*
q
[
j
]
/
(
denc
*
denc
*
denc
);
forcecoul
=
fprefactor
*
(
erfc
+
EWALD_F
*
grij
*
expm2
-
1.0
);
if
(
rsq
>
cut_in_off_sq
)
{
if
(
rsq
<
cut_in_on_sq
)
{
rsw
=
(
r
-
cut_in_off
)
/
cut_in_diff
;
forcecoul
+=
fprefactor
*
rsw
*
rsw
*
(
3.0
-
2.0
*
rsw
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
fprefactor
*
rsw
*
rsw
*
(
3.0
-
2.0
*
rsw
);
}
else
{
forcecoul
+=
fprefactor
;
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
fprefactor
;
}
}
}
else
forcecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
]
&&
rsq
>
cut_in_off_sq
)
{
r4sig6
=
rsq
*
rsq
/
lj2
[
itype
][
jtype
];
denlj
=
lj3
[
itype
][
jtype
]
+
rsq
*
r4sig6
;
forcelj
=
lj1
[
itype
][
jtype
]
*
epsilon
[
itype
][
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
if
(
rsq
<
cut_in_on_sq
)
{
rsw
=
(
sqrt
(
rsq
)
-
cut_in_off
)
/
cut_in_diff
;
forcelj
*=
rsw
*
rsw
*
(
3.0
-
2.0
*
rsw
);
}
}
else
forcelj
=
0.0
;
fpair
=
forcecoul
+
forcelj
;
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
)
{
eprefactor
=
qqrd2e
*
lj1
[
itype
][
jtype
]
*
qtmp
*
q
[
j
]
/
denc
;
ecoul
=
eprefactor
*
erfc
;
if
(
factor_coul
<
1.0
)
ecoul
-=
(
1.0
-
factor_coul
)
*
eprefactor
;
}
else
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
evdwl
=
lj1
[
itype
][
jtype
]
*
4.0
*
epsilon
[
itype
][
jtype
]
*
(
1.0
/
(
denlj
*
denlj
)
-
1.0
/
denlj
)
-
offset
[
itype
][
jtype
];
evdwl
*=
factor_lj
;
}
else
evdwl
=
0.0
;
}
if
(
vflag
)
{
if
(
rsq
<
cut_coulsq
)
{
forcecoul
=
fprefactor
*
(
erfc
+
EWALD_F
*
grij
*
expm2
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
fprefactor
;
}
else
forcecoul
=
0.0
;
if
(
rsq
<=
cut_in_off_sq
)
{
r4sig6
=
rsq
*
rsq
/
lj2
[
itype
][
jtype
];
denlj
=
lj3
[
itype
][
jtype
]
+
rsq
*
r4sig6
;
forcelj
=
lj1
[
itype
][
jtype
]
*
epsilon
[
itype
][
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
}
else
if
(
rsq
<
cut_in_on_sq
)
{
forcelj
=
lj1
[
itype
][
jtype
]
*
epsilon
[
itype
][
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
}
fpair
=
forcecoul
+
factor_lj
*
forcelj
;
}
if
(
evflag
)
ev_tally
(
i
,
j
,
nlocal
,
newton_pair
,
evdwl
,
ecoul
,
fpair
,
delx
,
dely
,
delz
);
}
}
}
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
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
(
cut_lj
,
n
+
1
,
n
+
1
,
"pair:cut_lj"
);
memory
->
create
(
cut_ljsq
,
n
+
1
,
n
+
1
,
"pair:cut_ljsq"
);
memory
->
create
(
epsilon
,
n
+
1
,
n
+
1
,
"pair:epsilon"
);
memory
->
create
(
sigma
,
n
+
1
,
n
+
1
,
"pair:sigma"
);
memory
->
create
(
lambda
,
n
+
1
,
n
+
1
,
"pair:lambda"
);
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
(
offset
,
n
+
1
,
n
+
1
,
"pair:offset"
);
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
<
4
||
narg
>
5
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
nlambda
=
force
->
numeric
(
FLERR
,
arg
[
0
]);
alphalj
=
force
->
numeric
(
FLERR
,
arg
[
1
]);
alphac
=
force
->
numeric
(
FLERR
,
arg
[
2
]);
cut_lj_global
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
if
(
narg
==
4
)
cut_coul
=
cut_lj_global
;
else
cut_coul
=
force
->
numeric
(
FLERR
,
arg
[
4
]);
// reset cutoffs that have been explicitly set
if
(
allocated
)
{
int
i
,
j
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
+
1
;
j
<=
atom
->
ntypes
;
j
++
)
if
(
setflag
[
i
][
j
])
cut_lj
[
i
][
j
]
=
cut_lj_global
;
}
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
coeff
(
int
narg
,
char
**
arg
)
{
if
(
narg
<
5
||
narg
>
6
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
if
(
!
allocated
)
allocate
();
int
ilo
,
ihi
,
jlo
,
jhi
;
force
->
bounds
(
arg
[
0
],
atom
->
ntypes
,
ilo
,
ihi
);
force
->
bounds
(
arg
[
1
],
atom
->
ntypes
,
jlo
,
jhi
);
double
epsilon_one
=
force
->
numeric
(
FLERR
,
arg
[
2
]);
double
sigma_one
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
double
lambda_one
=
force
->
numeric
(
FLERR
,
arg
[
4
]);
double
cut_lj_one
=
cut_lj_global
;
if
(
narg
==
6
)
cut_lj_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
;
lambda
[
i
][
j
]
=
lambda_one
;
cut_lj
[
i
][
j
]
=
cut_lj_one
;
setflag
[
i
][
j
]
=
1
;
count
++
;
}
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
init_style
()
{
if
(
!
atom
->
q_flag
)
error
->
all
(
FLERR
,
"Pair style lj/cut/coul/long/soft requires atom attribute q"
);
// request regular or rRESPA neighbor lists
int
irequest
;
if
(
update
->
whichflag
==
1
&&
strstr
(
update
->
integrate_style
,
"respa"
))
{
int
respa
=
0
;
if
(((
Respa
*
)
update
->
integrate
)
->
level_inner
>=
0
)
respa
=
1
;
if
(((
Respa
*
)
update
->
integrate
)
->
level_middle
>=
0
)
respa
=
2
;
if
(
respa
==
0
)
irequest
=
neighbor
->
request
(
this
);
else
if
(
respa
==
1
)
{
irequest
=
neighbor
->
request
(
this
);
neighbor
->
requests
[
irequest
]
->
id
=
1
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respainner
=
1
;
irequest
=
neighbor
->
request
(
this
);
neighbor
->
requests
[
irequest
]
->
id
=
3
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respaouter
=
1
;
}
else
{
irequest
=
neighbor
->
request
(
this
);
neighbor
->
requests
[
irequest
]
->
id
=
1
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respainner
=
1
;
irequest
=
neighbor
->
request
(
this
);
neighbor
->
requests
[
irequest
]
->
id
=
2
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respamiddle
=
1
;
irequest
=
neighbor
->
request
(
this
);
neighbor
->
requests
[
irequest
]
->
id
=
3
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
neighbor
->
requests
[
irequest
]
->
respaouter
=
1
;
}
}
else
irequest
=
neighbor
->
request
(
this
);
cut_coulsq
=
cut_coul
*
cut_coul
;
// 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
;
// insure use of KSpace long-range solver, set g_ewald
if
(
force
->
kspace
==
NULL
)
error
->
all
(
FLERR
,
"Pair style requires a KSpace style"
);
g_ewald
=
force
->
kspace
->
g_ewald
;
}
/* ----------------------------------------------------------------------
neighbor callback to inform pair style of neighbor list to use
regular or rRESPA
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
init_list
(
int
id
,
NeighList
*
ptr
)
{
if
(
id
==
0
)
list
=
ptr
;
else
if
(
id
==
1
)
listinner
=
ptr
;
else
if
(
id
==
2
)
listmiddle
=
ptr
;
else
if
(
id
==
3
)
listouter
=
ptr
;
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double
PairLJCutCoulLongSoft
::
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
]);
if
(
lambda
[
i
][
i
]
!=
lambda
[
j
][
j
])
error
->
all
(
FLERR
,
"Pair lj/cut/coul/long/soft different lambda values in mix"
);
lambda
[
i
][
j
]
=
lambda
[
i
][
i
];
cut_lj
[
i
][
j
]
=
mix_distance
(
cut_lj
[
i
][
i
],
cut_lj
[
j
][
j
]);
}
// include TIP4P qdist in full cutoff, qdist = 0.0 if not TIP4P
double
cut
=
MAX
(
cut_lj
[
i
][
j
],
cut_coul
+
2.0
*
qdist
);
cut_ljsq
[
i
][
j
]
=
cut_lj
[
i
][
j
]
*
cut_lj
[
i
][
j
];
lj1
[
i
][
j
]
=
pow
(
lambda
[
i
][
j
],
nlambda
);
lj2
[
i
][
j
]
=
pow
(
sigma
[
i
][
j
],
6.0
);
lj3
[
i
][
j
]
=
alphalj
*
(
1.0
-
lambda
[
i
][
j
])
*
(
1.0
-
lambda
[
i
][
j
]);
lj4
[
i
][
j
]
=
alphac
*
(
1.0
-
lambda
[
i
][
j
])
*
(
1.0
-
lambda
[
i
][
j
]);
if
(
offset_flag
)
{
double
denlj
=
lj3
[
i
][
j
]
+
pow
(
sigma
[
i
][
j
]
/
cut_lj
[
i
][
j
],
6.0
);
offset
[
i
][
j
]
=
lj1
[
i
][
j
]
*
4.0
*
epsilon
[
i
][
j
]
*
(
1.0
/
(
denlj
*
denlj
)
-
1.0
/
denlj
);
}
else
offset
[
i
][
j
]
=
0.0
;
epsilon
[
j
][
i
]
=
epsilon
[
i
][
j
];
sigma
[
j
][
i
]
=
sigma
[
i
][
j
];
lambda
[
j
][
i
]
=
lambda
[
i
][
j
];
cut_ljsq
[
j
][
i
]
=
cut_ljsq
[
i
][
j
];
lj1
[
j
][
i
]
=
lj1
[
i
][
j
];
lj2
[
j
][
i
]
=
lj2
[
i
][
j
];
lj3
[
j
][
i
]
=
lj3
[
i
][
j
];
lj4
[
j
][
i
]
=
lj4
[
i
][
j
];
offset
[
j
][
i
]
=
offset
[
i
][
j
];
// check interior rRESPA cutoff
if
(
cut_respa
&&
MIN
(
cut_lj
[
i
][
j
],
cut_coul
)
<
cut_respa
[
3
])
error
->
all
(
FLERR
,
"Pair cutoff < Respa interior cutoff"
);
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce
if
(
tail_flag
)
{
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
count
[
2
],
all
[
2
];
count
[
0
]
=
count
[
1
]
=
0.0
;
for
(
int
k
=
0
;
k
<
nlocal
;
k
++
)
{
if
(
type
[
k
]
==
i
)
count
[
0
]
+=
1.0
;
if
(
type
[
k
]
==
j
)
count
[
1
]
+=
1.0
;
}
MPI_Allreduce
(
count
,
all
,
2
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
double
sig2
=
sigma
[
i
][
j
]
*
sigma
[
i
][
j
];
double
sig6
=
sig2
*
sig2
*
sig2
;
double
rc3
=
cut_lj
[
i
][
j
]
*
cut_lj
[
i
][
j
]
*
cut_lj
[
i
][
j
];
double
rc6
=
rc3
*
rc3
;
double
rc9
=
rc3
*
rc6
;
etail_ij
=
8.0
*
MY_PI
*
all
[
0
]
*
all
[
1
]
*
epsilon
[
i
][
j
]
*
sig6
*
(
sig6
-
3.0
*
rc6
)
/
(
9.0
*
rc9
);
ptail_ij
=
16.0
*
MY_PI
*
all
[
0
]
*
all
[
1
]
*
epsilon
[
i
][
j
]
*
sig6
*
(
2.0
*
sig6
-
3.0
*
rc6
)
/
(
9.0
*
rc9
);
}
return
cut
;
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
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
(
&
lambda
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
cut_lj
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
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
(
&
lambda
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fread
(
&
cut_lj
[
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
(
&
lambda
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
cut_lj
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
write_restart_settings
(
FILE
*
fp
)
{
fwrite
(
&
nlambda
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
alphalj
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
alphac
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
cut_lj_global
,
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
);
fwrite
(
&
tail_flag
,
sizeof
(
int
),
1
,
fp
);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
read_restart_settings
(
FILE
*
fp
)
{
if
(
comm
->
me
==
0
)
{
fread
(
&
nlambda
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
alphalj
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
alphac
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
cut_lj_global
,
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
);
fread
(
&
tail_flag
,
sizeof
(
int
),
1
,
fp
);
}
MPI_Bcast
(
&
nlambda
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
alphalj
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
alphac
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
cut_lj_global
,
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
);
MPI_Bcast
(
&
tail_flag
,
1
,
MPI_INT
,
0
,
world
);
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
write_data
(
FILE
*
fp
)
{
for
(
int
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
fprintf
(
fp
,
"%d %g %g %g
\n
"
,
i
,
epsilon
[
i
][
i
],
sigma
[
i
][
i
],
lambda
[
i
][
i
]);
}
/* ----------------------------------------------------------------------
proc 0 writes all pairs to data file
------------------------------------------------------------------------- */
void
PairLJCutCoulLongSoft
::
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
],
lambda
[
i
][
j
],
cut_lj
[
i
][
j
]);
}
/* ---------------------------------------------------------------------- */
double
PairLJCutCoulLongSoft
::
single
(
int
i
,
int
j
,
int
itype
,
int
jtype
,
double
rsq
,
double
factor_coul
,
double
factor_lj
,
double
&
fforce
)
{
double
r
,
grij
,
expm2
,
t
,
erfc
,
prefactor
;
double
forcecoul
,
forcelj
,
phicoul
,
philj
;
double
denc
,
denlj
,
r4sig6
;
if
(
rsq
<
cut_coulsq
)
{
r
=
sqrt
(
rsq
);
grij
=
g_ewald
*
r
;
expm2
=
exp
(
-
grij
*
grij
);
t
=
1.0
/
(
1.0
+
EWALD_P
*
grij
);
erfc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
expm2
;
denc
=
sqrt
(
lj4
[
itype
][
jtype
]
+
rsq
);
prefactor
=
force
->
qqrd2e
*
lj1
[
itype
][
jtype
]
*
atom
->
q
[
i
]
*
atom
->
q
[
j
]
/
(
denc
*
denc
*
denc
);
forcecoul
=
prefactor
*
(
erfc
+
EWALD_F
*
grij
*
expm2
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
else
forcecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
r4sig6
=
rsq
*
rsq
/
lj2
[
itype
][
jtype
];
denlj
=
lj3
[
itype
][
jtype
]
+
rsq
*
r4sig6
;
forcelj
=
lj1
[
itype
][
jtype
]
*
epsilon
[
itype
][
jtype
]
*
(
48.0
*
r4sig6
/
(
denlj
*
denlj
*
denlj
)
-
24.0
*
r4sig6
/
(
denlj
*
denlj
));
}
else
forcelj
=
0.0
;
fforce
=
forcecoul
+
factor_lj
*
forcelj
;
double
eng
=
0.0
;
if
(
rsq
<
cut_coulsq
)
{
prefactor
=
force
->
qqrd2e
*
lj1
[
itype
][
jtype
]
*
atom
->
q
[
i
]
*
atom
->
q
[
j
]
/
denc
;
phicoul
=
prefactor
*
erfc
;
if
(
factor_coul
<
1.0
)
phicoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
eng
+=
phicoul
;
}
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
philj
=
lj1
[
itype
][
jtype
]
*
4.0
*
epsilon
[
itype
][
jtype
]
*
(
1.0
/
(
denlj
*
denlj
)
-
1.0
/
denlj
)
-
offset
[
itype
][
jtype
];
eng
+=
factor_lj
*
philj
;
}
return
eng
;
}
/* ---------------------------------------------------------------------- */
void
*
PairLJCutCoulLongSoft
::
extract
(
const
char
*
str
,
int
&
dim
)
{
dim
=
0
;
if
(
strcmp
(
str
,
"cut_coul"
)
==
0
)
return
(
void
*
)
&
cut_coul
;
dim
=
2
;
if
(
strcmp
(
str
,
"epsilon"
)
==
0
)
return
(
void
*
)
epsilon
;
if
(
strcmp
(
str
,
"sigma"
)
==
0
)
return
(
void
*
)
sigma
;
if
(
strcmp
(
str
,
"lambda"
)
==
0
)
return
(
void
*
)
lambda
;
return
NULL
;
}
Event Timeline
Log In to Comment