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
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
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
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