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qbox-public
Commits
8d051ce4
Commit
8d051ce4
authored
Jul 12, 2017
by
Francois Gygi
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Added -range option to cell.plt and econste_cmp.plt
parent
f030ffc0
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2 changed files
with
13 additions
and
2 deletions
+13
-2
cell.plt
util/cell.plt
+7
-1
econste_cmp.plt
util/econste_cmp.plt
+6
-1
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util/cell.plt
View file @
8d051ce4
#!/bin/bash
# cell.plt: plot cell parameters during an MD simulation
if
[
$1
==
"-range"
]
then
range
=
$2
shift
2
fi
gnuplot
-persist
<<
EOF
plot "<grep -h -A3 '<unit_cell'
$*
| grep a=" u 2 w l, \
plot
$range
"<grep -h -A3 '<unit_cell'
$*
| grep a=" u 2 w l, \
"<grep -h -A3 '<unit_cell'
$*
| grep a=" u 3 w l, \
"<grep -h -A3 '<unit_cell'
$*
| grep a=" u 4 w l, \
"<grep -h -A3 '<unit_cell'
$*
| grep b=" u 2 w l, \
...
...
util/econste_cmp.plt
View file @
8d051ce4
#!/bin/bash
# econste_cmp.plt: compare <econst> and <etotal> in two MD simulations
# use: econste_cmp.plt mdrun1.r mdrun2.r
if
[
$1
==
"-range"
]
then
range
=
$2
shift
2
fi
gnuplot
-persist
<<
EOF
p "<grep -h econst
$1
" u 2 w l, "<grep -h '<etotal>'
$1
" u 2 w l, \
p
$range
"<grep -h econst
$1
" u 2 w l, "<grep -h '<etotal>'
$1
" u 2 w l, \
"<grep -h econst
$2
" u 2 w l, "<grep -h '<etotal>'
$2
" u 2 w l
EOF
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