Commit e88a654f authored by Fabrice Allain's avatar Fabrice Allain
Browse files

feat: add structure_analysis_enabled option within conbox commands

parent 8d14ebd8
......@@ -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:
......
......@@ -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}"/>
......
......@@ -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 filesge_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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