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
86edec1f
Commit
86edec1f
authored
Feb 27, 2020
by
Remi Perenon
Browse files
Merge branch 'bugfix-ndtsf_error' into 'develop'
Bugfix ndtsf error See merge request
!53
parents
91e207b3
f304d47a
Pipeline
#6990
passed with stages
in 15 minutes and 10 seconds
Changes
3
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
CHANGELOG
View file @
86edec1f
version 1.4.0
--------------
* FIXED issue #49 Some LAMMPS files could not be converted
* FIXED issue #48 There was an error in NDTSF analysis
* FIXED issue #47 GUI converter did not close
* CHANGED (internal) Docker build has been changed
* CHANGED (internal) macOS build has been changed
...
...
Data/Jobs_reference_data/ndtsf_reference.nc
View file @
86edec1f
No preview for this file type
Src/Framework/Jobs/NeutronDynamicTotalStructureFactor.py
View file @
86edec1f
...
...
@@ -210,9 +210,12 @@ class NeutronDynamicTotalStructureFactor(IJob):
self
.
_outputData
[
"f(q,t)_coh_weighted_%s%s"
%
pair
][:]
=
self
.
_outputData
[
"f(q,t)_coh_%s%s"
%
pair
][:]
*
numpy
.
sqrt
(
ci
*
cj
)
*
bi
*
bj
self
.
_outputData
[
"s(q,f)_coh_weighted_%s%s"
%
pair
][:]
=
self
.
_outputData
[
"s(q,f)_coh_%s%s"
%
pair
][:]
*
numpy
.
sqrt
(
ci
*
cj
)
*
bi
*
bj
self
.
_outputData
[
"f(q,t)_coh_total"
][:]
+=
self
.
_outputData
[
"f(q,t)_coh_weighted_%s%s"
%
pair
][:]
self
.
_outputData
[
"s(q,f)_coh_total"
][:]
+=
self
.
_outputData
[
"s(q,f)_coh_weighted_%s%s"
%
pair
][:]
if
pair
[
0
]
==
pair
[
1
]:
# Add a factor 2 if the two elements are different
self
.
_outputData
[
"f(q,t)_coh_total"
][:]
+=
self
.
_outputData
[
"f(q,t)_coh_weighted_%s%s"
%
pair
][:]
self
.
_outputData
[
"s(q,f)_coh_total"
][:]
+=
self
.
_outputData
[
"s(q,f)_coh_weighted_%s%s"
%
pair
][:]
else
:
self
.
_outputData
[
"f(q,t)_coh_total"
][:]
+=
2
*
self
.
_outputData
[
"f(q,t)_coh_weighted_%s%s"
%
pair
][:]
self
.
_outputData
[
"s(q,f)_coh_total"
][:]
+=
2
*
self
.
_outputData
[
"s(q,f)_coh_weighted_%s%s"
%
pair
][:]
# Compute incoherent functions and structure factor
for
element
,
ni
in
nAtomsPerElement
.
items
():
...
...
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