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bis-aria
ariaec
Commits
e88a654f
Commit
e88a654f
authored
Jan 15, 2019
by
Fabrice Allain
Browse files
feat: add structure_analysis_enabled option within conbox commands
parent
8d14ebd8
Changes
3
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aria/conbox/conf/config.ini
View file @
e88a654f
...
...
@@ -201,6 +201,7 @@ water_refinement_solvent: water
water_refinement_n_structures:
10
water_refinement_enabled:
no
water_refinement_write_solvent_molecules:
no
structure_analysis_enabled:
yes
procheck_executable:
procheck_enabled:
yes
prosa_executable:
...
...
aria/conbox/templates/aria_project_v2.3.7.xml
View file @
e88a654f
...
...
@@ -72,7 +72,7 @@
<water_refinement
solvent=
"${water_refinement_solvent}"
n_structures=
"${water_refinement_n_structures}"
enabled=
"${water_refinement_enabled}"
write_solvent_molecules=
"${water_refinement_write_solvent_molecules}"
/>
</protocol>
<analysis>
<structures_analysis
enabled=
"
yes
"
/>
<structures_analysis
enabled=
"
${structure_analysis_enabled}
"
/>
<procheck
executable=
"${procheck_executable}"
enabled=
"${procheck_enabled}"
/>
<prosa
executable=
"${prosa_executable}"
enabled=
"${prosa_enabled}"
/>
<whatif
executable=
"${whatif_executable}"
enabled=
"${whatif_enabled}"
/>
...
...
aria/core/cns.py
View file @
e88a654f
...
...
@@ -1991,7 +1991,7 @@ class CNS(StructureEngine):
cns_input
=
os
.
path
.
join
(
infra
.
get_cns_protocols_path
(),
'%s.inp'
%
cns_script
)
# name of local output file
# name of local output file
sge_job_shell
cns_output
=
'%s.out'
%
os
.
path
.
basename
(
cns_script
)
if
use_default_executable
or
self
.
use_condor
:
...
...
@@ -2027,7 +2027,7 @@ class CNS(StructureEngine):
# job_name for queue (not mandatory but usefull)
sge_job_name
=
os
.
path
.
basename
(
cns_working_dir
)
d
[
'sge_job_name'
]
=
sge_job_name
d
[
'sge_job_shell'
]
=
'/bin/csh'
d
[
'sge_job_shell'
]
=
'/bin/csh
-f
'
# d['sge_job_hostname'] = '%(sge_job_hostname)s'
script
=
CSH_SCRIPT_REFINE
%
d
...
...
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