Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Sign in
Toggle navigation
Menu
Open sidebar
Scientific Software
MDANSE
Commits
68bcdf58
Commit
68bcdf58
authored
Aug 01, 2018
by
Remi Perenon
Browse files
Rolling back modifications that broke functional tests
parent
d7a22b4a
Changes
2
Hide whitespace changes
Inline
Side-by-side
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
Toggle commit list
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment