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cfg.py
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Created
Wed, Aug 28, 12:59
Size
5 KB
Mime Type
text/x-python
Expires
Fri, Aug 30, 12:59 (1 d, 21 h)
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blob
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Raw Data
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20132986
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rLAMMPS lammps
cfg.py
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# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
#
# Copyright (2005) 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.
# cfg tool
oneline
=
"Convert LAMMPS snapshots to AtomEye CFG format"
docstr
=
"""
c = cfg(d) d = object containing atom coords (dump, data)
c.one() write all snapshots to tmp.cfg
c.one("new") write all snapshots to new.cfg
c.many() write snapshots to tmp0000.cfg, tmp0001.cfg, etc
c.many("new") write snapshots to new0000.cfg, new0001.cfg, etc
c.single(N) write snapshot for timestep N to tmp.cfg
c.single(N,"file") write snapshot for timestep N to file.cfg
"""
# History
# 11/06, Aidan Thompson (SNL): original version
# ToDo list
# should decide if dump is scaled or not, since CFG prints in scaled coords
# this creates a simple AtomEye CFG format
# there is more complex format we could write out
# which allows for extra atom info, e.g. to do atom coloring on
# how to dump for a triclinic box, since AtomEye accepts this
# Variables
# data = data file to read from
# Imports and external programs
import
sys
# Class definition
class
cfg
:
# --------------------------------------------------------------------
def
__init__
(
self
,
data
):
self
.
data
=
data
# --------------------------------------------------------------------
def
one
(
self
,
*
args
):
if
len
(
args
)
==
0
:
file
=
"tmp.cfg"
elif
args
[
0
][
-
4
:]
==
".cfg"
:
file
=
args
[
0
]
else
:
file
=
args
[
0
]
+
".cfg"
f
=
open
(
file
,
"w"
)
n
=
flag
=
0
while
1
:
which
,
time
,
flag
=
self
.
data
.
iterator
(
flag
)
if
flag
==
-
1
:
break
time
,
box
,
atoms
,
bonds
,
tris
,
lines
=
self
.
data
.
viz
(
which
)
xlen
=
box
[
3
]
-
box
[
0
]
ylen
=
box
[
4
]
-
box
[
1
]
zlen
=
box
[
5
]
-
box
[
2
]
print
>>
f
,
"Number of particles =
%d
"
%
len
(
atoms
)
print
>>
f
,
"# Timestep
%d
\n
#
\n
A = 1.0 Angstrom"
%
time
print
>>
f
,
"H0(1,1) =
%20.10f
A "
%
xlen
print
>>
f
,
"H0(1,2) = 0.0 A "
print
>>
f
,
"H0(1,3) = 0.0 A "
print
>>
f
,
"H0(2,1) = 0.0 A "
print
>>
f
,
"H0(2,2) =
%20.10f
A "
%
ylen
print
>>
f
,
"H0(2,3) = 0.0 A "
print
>>
f
,
"H0(3,1) = 0.0 A "
print
>>
f
,
"H0(3,2) = 0.0 A "
print
>>
f
,
"H0(3,3) =
%20.10f
A "
%
zlen
print
>>
f
,
"#"
for
atom
in
atoms
:
itype
=
int
(
atom
[
1
])
xfrac
=
(
atom
[
2
]
-
box
[
0
])
/
xlen
yfrac
=
(
atom
[
3
]
-
box
[
1
])
/
ylen
zfrac
=
(
atom
[
4
]
-
box
[
2
])
/
zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print
>>
f
,
"1.0
%d
%15.10f
%15.10f
%15.10f
0.0 0.0 0.0 "
%
(
itype
,
xfrac
,
yfrac
,
zfrac
)
print
time
,
sys
.
stdout
.
flush
()
n
+=
1
f
.
close
()
print
"
\n
wrote
%d
snapshots to
%s
in CFG format"
%
(
n
,
file
)
# --------------------------------------------------------------------
def
many
(
self
,
*
args
):
if
len
(
args
)
==
0
:
root
=
"tmp"
else
:
root
=
args
[
0
]
n
=
flag
=
0
while
1
:
which
,
time
,
flag
=
self
.
data
.
iterator
(
flag
)
if
flag
==
-
1
:
break
time
,
box
,
atoms
,
bonds
,
tris
,
lines
=
self
.
data
.
viz
(
which
)
if
n
<
10
:
file
=
root
+
"000"
+
str
(
n
)
elif
n
<
100
:
file
=
root
+
"00"
+
str
(
n
)
elif
n
<
1000
:
file
=
root
+
"0"
+
str
(
n
)
else
:
file
=
root
+
str
(
n
)
file
+=
".cfg"
f
=
open
(
file
,
"w"
)
xlen
=
box
[
3
]
-
box
[
0
]
ylen
=
box
[
4
]
-
box
[
1
]
zlen
=
box
[
5
]
-
box
[
2
]
print
>>
f
,
"Number of particles =
%d
"
%
len
(
atoms
)
print
>>
f
,
"# Timestep
%d
\n
#
\n
A = 1.0 Angstrom"
%
time
print
>>
f
,
"H0(1,1) =
%20.10f
A "
%
xlen
print
>>
f
,
"H0(1,2) = 0.0 A "
print
>>
f
,
"H0(1,3) = 0.0 A "
print
>>
f
,
"H0(2,1) = 0.0 A "
print
>>
f
,
"H0(2,2) =
%20.10f
A "
%
ylen
print
>>
f
,
"H0(2,3) = 0.0 A "
print
>>
f
,
"H0(3,1) = 0.0 A "
print
>>
f
,
"H0(3,2) = 0.0 A "
print
>>
f
,
"H0(3,3) =
%20.10f
A "
%
zlen
print
>>
f
,
"#"
for
atom
in
atoms
:
itype
=
int
(
atom
[
1
])
xfrac
=
(
atom
[
2
]
-
box
[
0
])
/
xlen
yfrac
=
(
atom
[
3
]
-
box
[
1
])
/
ylen
zfrac
=
(
atom
[
4
]
-
box
[
2
])
/
zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print
>>
f
,
"1.0
%d
%15.10f
%15.10f
%15.10f
0.0 0.0 0.0 "
%
(
itype
,
xfrac
,
yfrac
,
zfrac
)
print
time
,
sys
.
stdout
.
flush
()
f
.
close
()
n
+=
1
print
"
\n
wrote
%s
snapshots in CFG format"
%
n
# --------------------------------------------------------------------
def
single
(
self
,
time
,
*
args
):
if
len
(
args
)
==
0
:
file
=
"tmp.cfg"
elif
args
[
0
][
-
4
:]
==
".cfg"
:
file
=
args
[
0
]
else
:
file
=
args
[
0
]
+
".cfg"
which
=
self
.
data
.
findtime
(
time
)
time
,
box
,
atoms
,
bonds
,
tris
,
lines
=
self
.
data
.
viz
(
which
)
f
=
open
(
file
,
"w"
)
xlen
=
box
[
3
]
-
box
[
0
]
ylen
=
box
[
4
]
-
box
[
1
]
zlen
=
box
[
5
]
-
box
[
2
]
print
>>
f
,
"Number of particles =
%d
"
%
len
(
atoms
)
print
>>
f
,
"# Timestep
%d
\n
#
\n
A = 1.0 Angstrom"
%
time
print
>>
f
,
"H0(1,1) =
%20.10f
A "
%
xlen
print
>>
f
,
"H0(1,2) = 0.0 A "
print
>>
f
,
"H0(1,3) = 0.0 A "
print
>>
f
,
"H0(2,1) = 0.0 A "
print
>>
f
,
"H0(2,2) =
%20.10f
A "
%
ylen
print
>>
f
,
"H0(2,3) = 0.0 A "
print
>>
f
,
"H0(3,1) = 0.0 A "
print
>>
f
,
"H0(3,2) = 0.0 A "
print
>>
f
,
"H0(3,3) =
%20.10f
A "
%
zlen
print
>>
f
,
"#"
for
atom
in
atoms
:
itype
=
int
(
atom
[
1
])
xfrac
=
(
atom
[
2
]
-
box
[
0
])
/
xlen
yfrac
=
(
atom
[
3
]
-
box
[
1
])
/
ylen
zfrac
=
(
atom
[
4
]
-
box
[
2
])
/
zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print
>>
f
,
"1.0
%d
%15.10f
%15.10f
%15.10f
0.0 0.0 0.0 "
%
(
itype
,
xfrac
,
yfrac
,
zfrac
)
f
.
close
()
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