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Scientific Software
MDANSE
Commits
68bcdf58
Commit
68bcdf58
authored
Aug 01, 2018
by
Remi Perenon
1
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Rolling back modifications that broke functional tests
parent
d7a22b4a
Changes
2
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2 changed files
with
10 additions
and
0 deletions
+10
-0
MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py
MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py
+6
-0
MDANSE/Framework/OutputVariables/IOutputVariable.py
MDANSE/Framework/OutputVariables/IOutputVariable.py
+4
-0
No files found.
MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py
View file @
68bcdf58
...
...
@@ -127,6 +127,10 @@ class DynamicCoherentStructureFactor(IJob):
traj
=
self
.
configuration
[
'trajectory'
][
'instance'
]
qVectors
=
self
.
configuration
[
"q_vectors"
][
"value"
][
shell
][
"q_vectors"
]
qVectors
=
traj
.
universe
.
_boxToRealPointArray
(
qVectors
.
T
)
qVectors
=
qVectors
.
T
rho
=
{}
for
element
in
self
.
configuration
[
'atom_selection'
][
'unique_names'
]:
...
...
@@ -136,6 +140,8 @@ class DynamicCoherentStructureFactor(IJob):
for
i
,
frame
in
enumerate
(
self
.
configuration
[
'frames'
][
'value'
]):
conf
=
traj
.
configuration
[
frame
]
conf
.
convertToBoxCoordinates
()
for
element
,
idxs
in
self
.
_indexesPerElement
.
items
():
selectedCoordinates
=
numpy
.
take
(
conf
.
array
,
idxs
,
axis
=
0
)
...
...
MDANSE/Framework/OutputVariables/IOutputVariable.py
View file @
68bcdf58
...
...
@@ -50,6 +50,10 @@ class OutputData(collections.OrderedDict):
for
fmt
in
formats
:
REGISTRY
[
"format"
][
fmt
].
write
(
basename
,
self
,
header
)
def
__setitem__
(
self
,
item
,
value
):
# Explicitely discard any changes on output data
pass
class
IOutputVariable
(
numpy
.
ndarray
):
'''
...
...
Remi Perenon
@perenon
mentioned in commit
e56a01f5
·
Aug 01, 2018
mentioned in commit
e56a01f5
mentioned in commit e56a01f59cc428d4d93f310bbddb69ed11b844b1
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