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bis-aria
ariaec
Commits
6c7a379d
Commit
6c7a379d
authored
Jun 01, 2017
by
Fabrice ALLAIN
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Updated violation analysis if clusters
parent
ceb1d134
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ariaec/analysis.py
ariaec/analysis.py
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ariaec/analysis.py
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6c7a379d
...
...
@@ -454,9 +454,13 @@ class EnsembleAnalysis(object):
# ens_getdists = ensemble.getDistances
LOG
.
info
(
"Violation analysis"
)
out_file
=
os
.
path
.
join
(
out_path
,
'violations.csv'
)
self
.
violation_analysis
(
project
,
iteration_id
,
restraints
,
bestensemble
,
out_file
,
dists_ref
=
dists_ref
)
for
clustidx
,
clustensemble
in
clustensembles
:
out_file
=
os
.
path
.
join
(
out_path
,
'violations.csv'
if
len
(
clustensembles
)
==
1
else
'violations-clust%d.csv'
%
clustidx
)
self
.
violation_analysis
(
project
,
iteration_id
,
restraints
,
clustensemble
,
out_file
,
dists_ref
=
dists_ref
)
# For the plotting part, we need a StructureEnsemble instance with all
# pdb files from the iteration
...
...
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