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multiscale
lammps
Commits
df8dbec6
Commit
df8dbec6
authored
8 years ago
by
Tonnam Balankura
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rename pair_zhou to pair_momb in src and change class name from PairZhou to PairMomb
parent
1075be7e
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2 changed files
src/USER-MISC/pair_momb.cpp
+13
-13
13 additions, 13 deletions
src/USER-MISC/pair_momb.cpp
src/USER-MISC/pair_momb.h
+6
-6
6 additions, 6 deletions
src/USER-MISC/pair_momb.h
with
19 additions
and
19 deletions
src/USER-MISC/pair_
zhou
.cpp
→
src/USER-MISC/pair_
momb
.cpp
+
13
−
13
View file @
df8dbec6
...
...
@@ -16,7 +16,7 @@
#include
<math.h>
#include
<stdio.h>
#include
<stdlib.h>
#include
"pair_
zhou
.h"
#include
"pair_
momb
.h"
#include
"atom.h"
#include
"comm.h"
#include
"force.h"
...
...
@@ -28,11 +28,11 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
Pair
Zhou
::
Pair
Zhou
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{}
Pair
Momb
::
Pair
Momb
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{}
/* ---------------------------------------------------------------------- */
Pair
Zhou
::~
Pair
Zhou
()
Pair
Momb
::~
Pair
Momb
()
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
...
...
@@ -51,7 +51,7 @@ PairZhou::~PairZhou()
/* ---------------------------------------------------------------------- */
void
Pair
Zhou
::
compute
(
int
eflag
,
int
vflag
)
void
Pair
Momb
::
compute
(
int
eflag
,
int
vflag
)
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
fpair
;
...
...
@@ -138,7 +138,7 @@ void PairZhou::compute(int eflag, int vflag)
allocate all arrays
------------------------------------------------------------------------- */
void
Pair
Zhou
::
allocate
()
void
Pair
Momb
::
allocate
()
{
allocated
=
1
;
int
n
=
atom
->
ntypes
;
...
...
@@ -164,7 +164,7 @@ void PairZhou::allocate()
global settings
------------------------------------------------------------------------- */
void
Pair
Zhou
::
settings
(
int
narg
,
char
**
arg
)
void
Pair
Momb
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
...
...
@@ -186,7 +186,7 @@ void PairZhou::settings(int narg, char **arg)
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void
Pair
Zhou
::
coeff
(
int
narg
,
char
**
arg
)
void
Pair
Momb
::
coeff
(
int
narg
,
char
**
arg
)
{
if
(
narg
<
7
||
narg
>
8
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
...
...
@@ -228,7 +228,7 @@ void PairZhou::coeff(int narg, char **arg)
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double
Pair
Zhou
::
init_one
(
int
i
,
int
j
)
double
Pair
Momb
::
init_one
(
int
i
,
int
j
)
{
if
(
setflag
[
i
][
j
]
==
0
)
error
->
all
(
FLERR
,
"All pair coeffs are not set"
);
...
...
@@ -254,7 +254,7 @@ double PairZhou::init_one(int i, int j)
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
Pair
Zhou
::
write_restart
(
FILE
*
fp
)
void
Pair
Momb
::
write_restart
(
FILE
*
fp
)
{
write_restart_settings
(
fp
);
...
...
@@ -277,7 +277,7 @@ void PairZhou::write_restart(FILE *fp)
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
Pair
Zhou
::
read_restart
(
FILE
*
fp
)
void
Pair
Momb
::
read_restart
(
FILE
*
fp
)
{
read_restart_settings
(
fp
);
...
...
@@ -312,7 +312,7 @@ void PairZhou::read_restart(FILE *fp)
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
Pair
Zhou
::
write_restart_settings
(
FILE
*
fp
)
void
Pair
Momb
::
write_restart_settings
(
FILE
*
fp
)
{
fwrite
(
&
cut_global
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
sscale
,
sizeof
(
double
),
1
,
fp
);
...
...
@@ -325,7 +325,7 @@ void PairZhou::write_restart_settings(FILE *fp)
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
Pair
Zhou
::
read_restart_settings
(
FILE
*
fp
)
void
Pair
Momb
::
read_restart_settings
(
FILE
*
fp
)
{
if
(
comm
->
me
==
0
)
{
fread
(
&
cut_global
,
sizeof
(
double
),
1
,
fp
);
...
...
@@ -343,7 +343,7 @@ void PairZhou::read_restart_settings(FILE *fp)
/* ---------------------------------------------------------------------- */
double
Pair
Zhou
::
single
(
int
i
,
int
j
,
int
itype
,
int
jtype
,
double
rsq
,
double
Pair
Momb
::
single
(
int
i
,
int
j
,
int
itype
,
int
jtype
,
double
rsq
,
double
factor_coul
,
double
factor_lj
,
double
&
fforce
)
{
...
...
This diff is collapsed.
Click to expand it.
src/USER-MISC/pair_
zhou
.h
→
src/USER-MISC/pair_
momb
.h
+
6
−
6
View file @
df8dbec6
...
...
@@ -15,21 +15,21 @@
#ifdef PAIR_CLASS
PairStyle
(
zhou
,
Pair
Zhou
)
PairStyle
(
momb
,
Pair
Momb
)
#else
#ifndef LMP_PAIR_
ZHOU
_H
#define LMP_PAIR_
ZHOU
_H
#ifndef LMP_PAIR_
MOMB
_H
#define LMP_PAIR_
MOMB
_H
#include
"pair.h"
namespace
LAMMPS_NS
{
class
Pair
Zhou
:
public
Pair
{
class
Pair
Momb
:
public
Pair
{
public:
Pair
Zhou
(
class
LAMMPS
*
);
virtual
~
Pair
Zhou
();
Pair
Momb
(
class
LAMMPS
*
);
virtual
~
Pair
Momb
();
virtual
void
compute
(
int
,
int
);
virtual
void
settings
(
int
,
char
**
);
...
...
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Click to expand it.
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