def PEATSAJobs(prjs, resubmit=False):
"""Submit PEATSA runs for all projects or merge results if done"""
for name in prjs:
print name
DB = PDatabase(local=os.path.join(savepath,name))
pdb = DB['wt'].Structure
PS = PEATSAPlugin()
PS.main(DB=DB)
if hasattr(DB.meta,'peatsa_jobs') and resubmit == False:
if 'mycalc' in DB.meta.peatsa_jobs:
print 'job is present'
#try to merge results
S = PEATTableModel(DB)
job,n = PS.getJob('mycalc')
PS.mergeResults(job, 'prediction', S)
DB.commit()
print 'merged results'
else:
mutlist = []
for p in DB.getRecs():
mutlist.append(DB.get(p).Mutations)
#print mutlist
pdbfile = PS.writetempPDB()
#we add source project data so exp data can be read from summary
prjdata = {'server':'enzyme.ucd.ie','username':'******',
'project':name,'password':'******','port':'8080'}
PS.submitJob(name='mycalc', pdbname=DB.meta.refprotein, pdbfile=pdbfile,
mutations=mutlist, calcs=['stability'],
meta={'protein':name,'expcol':'Exp','project':prjdata})
#required to end process
PS.jobManager.stopLogging()
DB.close()
return
def info(projects):
"""Just return info in current projects"""
total=0
summDB = PDatabase(local='summary.fs')
for p in projects:
DB = PDatabase(local=os.path.join(savepath,p))
l = DB.length()
total += l
print '%s has %s records' %(p,l)
if p not in summDB.getRecs():
print 'not present in summary project'
print '-----------------------'
print 'info on %s projects' %len(projects)
print 'with total of %s records' %total
print '%s mutants' %(total-len(projects))
return
