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Scientific Software
MDANSE
Commits
8ef469c9
Commit
8ef469c9
authored
Jan 13, 2016
by
eric pellegrini
Browse files
Changed the default unit for mass density to g/cm3
parent
51b9b2b1
Changes
1
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Inline
Side-by-side
MDANSE/Framework/Jobs/Density.py
View file @
8ef469c9
...
...
@@ -71,7 +71,7 @@ class Density(IJob):
self
.
_outputData
.
add
(
"mass_density"
,
"line"
,
(
self
.
_nFrames
,),
units
=
'g/cm3'
)
self
.
_outputData
.
add
(
"atomic_density"
,
"line"
,
(
self
.
_nFrames
,),
units
=
'1/
n
m3'
)
self
.
_outputData
.
add
(
"atomic_density"
,
"line"
,
(
self
.
_nFrames
,),
units
=
'1/
c
m3'
)
if
not
self
.
configuration
[
'trajectory'
][
'instance'
].
universe
.
is_periodic
:
raise
JobError
(
"Pair distribution function cannot be calculated for infinite universe trajectories"
)
...
...
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