Exemplo n.º 1
0
 def getInitRejoinCmds(self, exe="python", script="decoy_file.py"):
     """
     return the first time rejoin cmds, prepared for multiprocessing on one node,
     taking advantage of multiple cores
     """
     complex_ids = self.tasks
     argv_zip = zip(complex_ids)
     # form the cmds
     cmds = multi_process.formCmds(argv_zip, exe=exe, script=script)
     return cmds
Exemplo n.º 2
0
 def getSecondRejoinCmds(self, exe='python', script='RepPt.py'):
     """
     return the second time rejoin cmds, prepared for multiprocessing on one node,
     taking advantage of multiple cores
     """
     complex_ids = self.tasks
     argv_zip = zip(complex_ids)
     # form the cmds
     cmds = multi_process.formCmds(argv_zip, exe=exe, script=script)
     return cmds
Exemplo n.º 3
0
 def getMccCmds(self, exe="bash", script="mcc.sh"):
     """join the argvs to series of individual argument,
     return a list of these argvs for mcc matrix generating"""
     # zip the parameters
     ligs = self.tasks
     prts = [lig_id[0:-1] for lig_id in ligs]
     ffs = [lig_id + self.ff for lig_id in ligs]
     argv_zip = zip(prts, ligs, ffs)
     # form the cmds
     cmds = multi_process.formCmds(argv_zip, exe=exe, script=script)
     return cmds
Exemplo n.º 4
0
 def getDecoysCmds(self, exe="bash", script="dc.sh"):
     """
     join the argvs to series of individual argument,
     return a list of these argvs for decoy generating
     """
     # zip the parameters
     ligs = self.tasks
     prts = [lig_id[0:-1] for lig_id in ligs]
     ffs = [lig_id + self.ff for lig_id in ligs]
     mc_stp, replica_cycles = [], []
     for i in range(len(ligs)):
         mc_stp.append(str(self.mc_stp))
         replica_cycles.append(str(self.replica_cycles))
     argv_zip = zip(prts, ligs, ffs, mc_stp, replica_cycles)
     # form the cmds
     cmds = multi_process.formCmds(argv_zip, exe=exe, script=script)
     return cmds