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rLAMMPS lammps
gnu.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.
# gnu tool
oneline
=
"Create plots via GnuPlot plotting program"
docstr
=
"""
g = gnu() start up GnuPlot
g.stop() shut down GnuPlot process
g.plot(a) plot vector A against linear index
g.plot(a,b) plot B against A
g.plot(a,b,c,d,...) plot B against A, D against C, etc
g.mplot(M,N,S,"file",a,b,...) multiple plots saved to file0000.eps, etc
each plot argument can be a tuple, list, or Numeric/NumPy vector
mplot loops over range(M,N,S) and create one plot per iteration
last args are same as list of vectors for plot(), e.g. 1, 2, 4 vectors
each plot is made from a portion of the vectors, depending on loop index i
Ith plot is of b[0:i] vs a[0:i], etc
series of plots saved as file0000.eps, file0001.eps, etc
if use xrange(),yrange() then plot axes will be same for all plots
g("plot 'file.dat' using 2:3 with lines") execute string in GnuPlot
g.enter() enter GnuPlot shell
gnuplot> plot sin(x) with lines type commands directly to GnuPlot
gnuplot> exit, quit exit GnuPlot shell
g.export("data",range(100),a,...) create file with columns of numbers
all vectors must be of equal length
could plot from file with GnuPlot command: plot 'data' using 1:2 with lines
g.select(N) figure N becomes the current plot
subsequent commands apply to this plot
g.hide(N) delete window for figure N
g.save("file") save current plot as file.eps
Set attributes for current plot:
g.erase() reset all attributes to default values
g.aspect(1.3) aspect ratio
g.xtitle("Time") x axis text
g.ytitle("Energy") y axis text
g.title("My Plot") title text
g.title("title","x","y") title, x axis, y axis text
g.xrange(xmin,xmax) x axis range
g.xrange() default x axis range
g.yrange(ymin,ymax) y axis range
g.yrange() default y axis range
g.xlog() toggle x axis between linear and log
g.ylog() toggle y axis between linear and log
g.label(x,y,"text") place label at x,y coords
g.curve(N,'r') set color of curve N
colors: 'k' = black, 'r' = red, 'g' = green, 'b' = blue
'm' = magenta, 'c' = cyan, 'y' = yellow
"""
# History
# 8/05, Matt Jones (BYU): original version
# 9/05, Steve Plimpton: added mplot() method
# ToDo list
# allow choice of JPG or PNG or GIF when saving ?
# can this be done from GnuPlot or have to do via ImageMagick convert ?
# way to trim EPS plot that is created ?
# hide does not work on Mac aqua
# select does not pop window to front on Mac aqua
# Variables
# current = index of current figure (1-N)
# figures = list of figure objects with each plot's attributes
# so they aren't lost between replots
# Imports and external programs
import
types
,
os
try
:
from
DEFAULTS
import
PIZZA_GNUPLOT
except
:
PIZZA_GNUPLOT
=
"gnuplot"
try
:
from
DEFAULTS
import
PIZZA_GNUTERM
except
:
PIZZA_GNUTERM
=
"x11"
# Class definition
class
gnu
:
# --------------------------------------------------------------------
def
__init__
(
self
):
self
.
GNUPLOT
=
os
.
popen
(
PIZZA_GNUPLOT
,
'w'
)
self
.
file
=
"tmp.gnu"
self
.
figures
=
[]
self
.
select
(
1
)
# --------------------------------------------------------------------
def
stop
(
self
):
self
.
__call__
(
"quit"
)
del
self
.
GNUPLOT
# --------------------------------------------------------------------
def
__call__
(
self
,
command
):
self
.
GNUPLOT
.
write
(
command
+
'
\n
'
)
self
.
GNUPLOT
.
flush
()
# --------------------------------------------------------------------
def
enter
(
self
):
while
1
:
command
=
raw_input
(
"gnuplot> "
)
if
command
==
"quit"
or
command
==
"exit"
:
return
self
.
__call__
(
command
)
# --------------------------------------------------------------------
# write plot vectors to files and plot them
def
plot
(
self
,
*
vectors
):
if
len
(
vectors
)
==
1
:
file
=
self
.
file
+
".
%d
.1"
%
self
.
current
linear
=
range
(
len
(
vectors
[
0
]))
self
.
export
(
file
,
linear
,
vectors
[
0
])
self
.
figures
[
self
.
current
-
1
]
.
ncurves
=
1
else
:
if
len
(
vectors
)
%
2
:
raise
StandardError
,
"vectors must come in pairs"
for
i
in
range
(
0
,
len
(
vectors
),
2
):
file
=
self
.
file
+
".
%d
.
%d
"
%
(
self
.
current
,
i
/
2
+
1
)
self
.
export
(
file
,
vectors
[
i
],
vectors
[
i
+
1
])
self
.
figures
[
self
.
current
-
1
]
.
ncurves
=
len
(
vectors
)
/
2
self
.
draw
()
# --------------------------------------------------------------------
# create multiple plots from growing vectors, save to numbered files
# don't plot empty vector, create a [0] instead
def
mplot
(
self
,
start
,
stop
,
skip
,
file
,
*
vectors
):
n
=
0
for
i
in
range
(
start
,
stop
,
skip
):
partial_vecs
=
[]
for
vec
in
vectors
:
if
i
:
partial_vecs
.
append
(
vec
[:
i
])
else
:
partial_vecs
.
append
([
0
])
self
.
plot
(
*
partial_vecs
)
if
n
<
10
:
newfile
=
file
+
"000"
+
str
(
n
)
elif
n
<
100
:
newfile
=
file
+
"00"
+
str
(
n
)
elif
n
<
1000
:
newfile
=
file
+
"0"
+
str
(
n
)
else
:
newfile
=
file
+
str
(
n
)
self
.
save
(
newfile
)
n
+=
1
# --------------------------------------------------------------------
# write list of equal-length vectors to filename
def
export
(
self
,
filename
,
*
vectors
):
n
=
len
(
vectors
[
0
])
for
vector
in
vectors
:
if
len
(
vector
)
!=
n
:
raise
StandardError
,
"vectors must be same length"
f
=
open
(
filename
,
'w'
)
nvec
=
len
(
vectors
)
for
i
in
xrange
(
n
):
for
j
in
xrange
(
nvec
):
print
>>
f
,
vectors
[
j
][
i
],
print
>>
f
f
.
close
()
# --------------------------------------------------------------------
# select plot N as current plot
def
select
(
self
,
n
):
self
.
current
=
n
if
len
(
self
.
figures
)
<
n
:
for
i
in
range
(
n
-
len
(
self
.
figures
)):
self
.
figures
.
append
(
figure
())
cmd
=
"set term "
+
PIZZA_GNUTERM
+
' '
+
str
(
n
)
self
.
__call__
(
cmd
)
if
self
.
figures
[
n
-
1
]
.
ncurves
:
self
.
draw
()
# --------------------------------------------------------------------
# delete window for plot N
def
hide
(
self
,
n
):
cmd
=
"set term
%s
close
%d
"
%
(
PIZZA_GNUTERM
,
n
)
self
.
__call__
(
cmd
)
# --------------------------------------------------------------------
# save plot to file.eps
# final re-select will reset terminal
# do not continue until plot file is written out
# else script could go forward and change data file
# use tmp.done as semaphore to indicate plot is finished
def
save
(
self
,
file
):
self
.
__call__
(
"set terminal postscript enhanced solid lw 2 color portrait"
)
cmd
=
"set output '
%s
.eps'"
%
file
self
.
__call__
(
cmd
)
if
os
.
path
.
exists
(
"tmp.done"
):
os
.
remove
(
"tmp.done"
)
self
.
draw
()
self
.
__call__
(
"!touch tmp.done"
)
while
not
os
.
path
.
exists
(
"tmp.done"
):
continue
self
.
__call__
(
"set output"
)
self
.
select
(
self
.
current
)
# --------------------------------------------------------------------
# restore default attributes by creating a new fig object
def
erase
(
self
):
fig
=
figure
()
fig
.
ncurves
=
self
.
figures
[
self
.
current
-
1
]
.
ncurves
self
.
figures
[
self
.
current
-
1
]
=
fig
self
.
draw
()
# --------------------------------------------------------------------
def
aspect
(
self
,
value
):
self
.
figures
[
self
.
current
-
1
]
.
aspect
=
value
self
.
draw
()
# --------------------------------------------------------------------
def
xrange
(
self
,
*
values
):
if
len
(
values
)
==
0
:
self
.
figures
[
self
.
current
-
1
]
.
xlimit
=
0
else
:
self
.
figures
[
self
.
current
-
1
]
.
xlimit
=
(
values
[
0
],
values
[
1
])
self
.
draw
()
# --------------------------------------------------------------------
def
yrange
(
self
,
*
values
):
if
len
(
values
)
==
0
:
self
.
figures
[
self
.
current
-
1
]
.
ylimit
=
0
else
:
self
.
figures
[
self
.
current
-
1
]
.
ylimit
=
(
values
[
0
],
values
[
1
])
self
.
draw
()
# --------------------------------------------------------------------
def
label
(
self
,
x
,
y
,
text
):
self
.
figures
[
self
.
current
-
1
]
.
labels
.
append
((
x
,
y
,
text
))
self
.
figures
[
self
.
current
-
1
]
.
nlabels
+=
1
self
.
draw
()
# --------------------------------------------------------------------
def
nolabels
(
self
):
self
.
figures
[
self
.
current
-
1
]
.
nlabel
=
0
self
.
figures
[
self
.
current
-
1
]
.
labels
=
[]
self
.
draw
()
# --------------------------------------------------------------------
def
title
(
self
,
*
strings
):
if
len
(
strings
)
==
1
:
self
.
figures
[
self
.
current
-
1
]
.
title
=
strings
[
0
]
else
:
self
.
figures
[
self
.
current
-
1
]
.
title
=
strings
[
0
]
self
.
figures
[
self
.
current
-
1
]
.
xtitle
=
strings
[
1
]
self
.
figures
[
self
.
current
-
1
]
.
ytitle
=
strings
[
2
]
self
.
draw
()
# --------------------------------------------------------------------
def
xtitle
(
self
,
label
):
self
.
figures
[
self
.
current
-
1
]
.
xtitle
=
label
self
.
draw
()
# --------------------------------------------------------------------
def
ytitle
(
self
,
label
):
self
.
figures
[
self
.
current
-
1
]
.
ytitle
=
label
self
.
draw
()
# --------------------------------------------------------------------
def
xlog
(
self
):
if
self
.
figures
[
self
.
current
-
1
]
.
xlog
:
self
.
figures
[
self
.
current
-
1
]
.
xlog
=
0
else
:
self
.
figures
[
self
.
current
-
1
]
.
xlog
=
1
self
.
draw
()
# --------------------------------------------------------------------
def
ylog
(
self
):
if
self
.
figures
[
self
.
current
-
1
]
.
ylog
:
self
.
figures
[
self
.
current
-
1
]
.
ylog
=
0
else
:
self
.
figures
[
self
.
current
-
1
]
.
ylog
=
1
self
.
draw
()
# --------------------------------------------------------------------
def
curve
(
self
,
num
,
color
):
fig
=
self
.
figures
[
self
.
current
-
1
]
while
len
(
fig
.
colors
)
<
num
:
fig
.
colors
.
append
(
0
)
fig
.
colors
[
num
-
1
]
=
colormap
[
color
]
self
.
draw
()
# --------------------------------------------------------------------
# draw a plot with all its settings
# just return if no files of vectors defined yet
def
draw
(
self
):
fig
=
self
.
figures
[
self
.
current
-
1
]
if
not
fig
.
ncurves
:
return
cmd
=
'set size ratio '
+
str
(
1.0
/
float
(
fig
.
aspect
))
self
.
__call__
(
cmd
)
cmd
=
'set title '
+
'"'
+
fig
.
title
+
'"'
self
.
__call__
(
cmd
)
cmd
=
'set xlabel '
+
'"'
+
fig
.
xtitle
+
'"'
self
.
__call__
(
cmd
)
cmd
=
'set ylabel '
+
'"'
+
fig
.
ytitle
+
'"'
self
.
__call__
(
cmd
)
if
fig
.
xlog
:
self
.
__call__
(
"set logscale x"
)
else
:
self
.
__call__
(
"unset logscale x"
)
if
fig
.
ylog
:
self
.
__call__
(
"set logscale y"
)
else
:
self
.
__call__
(
"unset logscale y"
)
if
fig
.
xlimit
:
cmd
=
'set xr ['
+
str
(
fig
.
xlimit
[
0
])
+
':'
+
str
(
fig
.
xlimit
[
1
])
+
']'
self
.
__call__
(
cmd
)
else
:
self
.
__call__
(
"set xr [*:*]"
)
if
fig
.
ylimit
:
cmd
=
'set yr ['
+
str
(
fig
.
ylimit
[
0
])
+
':'
+
str
(
fig
.
ylimit
[
1
])
+
']'
self
.
__call__
(
cmd
)
else
:
self
.
__call__
(
"set yr [*:*]"
)
self
.
__call__
(
"set nolabel"
)
for
i
in
range
(
fig
.
nlabels
):
x
=
fig
.
labels
[
i
][
0
]
y
=
fig
.
labels
[
i
][
1
]
text
=
fig
.
labels
[
i
][
2
]
cmd
=
'set label '
+
'
\"
'
+
text
+
'
\"
at '
+
str
(
x
)
+
','
+
str
(
y
)
self
.
__call__
(
cmd
)
self
.
__call__
(
"set key off"
)
cmd
=
'plot '
for
i
in
range
(
fig
.
ncurves
):
file
=
self
.
file
+
".
%d
.
%d
"
%
(
self
.
current
,
i
+
1
)
if
len
(
fig
.
colors
)
>
i
and
fig
.
colors
[
i
]:
cmd
+=
"'"
+
file
+
"' using 1:2 with line
%d
, "
%
fig
.
colors
[
i
]
else
:
cmd
+=
"'"
+
file
+
"' using 1:2 with lines, "
self
.
__call__
(
cmd
[:
-
2
])
# --------------------------------------------------------------------
# class to store settings for a single plot
class
figure
:
def
__init__
(
self
):
self
.
ncurves
=
0
self
.
colors
=
[]
self
.
title
=
""
self
.
xtitle
=
""
self
.
ytitle
=
""
self
.
aspect
=
1.3
self
.
xlimit
=
0
self
.
ylimit
=
0
self
.
xlog
=
0
self
.
ylog
=
0
self
.
nlabels
=
0
self
.
labels
=
[]
# --------------------------------------------------------------------
# line color settings
colormap
=
{
'k'
:
-
1
,
'r'
:
1
,
'g'
:
2
,
'b'
:
3
,
'm'
:
4
,
'c'
:
5
,
'y'
:
7
}
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