def retrieveAtomList(): et = eTrack() et.runPipeline('n','n','y','n','e_Track_inputfile_TRAP.txt') doses = [1.31,3.88,6.45,9.02,11.58,14.15,16.72,19.29,21.86,24.98,33.01,40.86,48.89,56.75,64.78,72.63] atomList = processedAtomList(et.PDBmulti,10,doses[1:10]) atomList.processAtomList() return atomList
os.makedirs(projectName) # prepare maps for eTrack pipeline runOverVDWRs(projectName) for r in np.arange(0.5,2.5,0.5): # make sure correct directory is present runDirectory = '{}/eTrackReadyFiles_{}'.format(projectName,VDWR) if not os.path.exists(runDirectory): print 'Directory not found --> unable to continue' sys.exit() # write suitable eTrack input script writeInputFile(runDirectory) # run eTrack pipeline now eT = eTrack() eT.runPipeline('y','y','n','n',inputfilename) # make a working directory for post processing analysis (whatever that may be) workDirectoryName = projectName+'/Results' if not os.path.exists(workDirectoryName): os.makedirs(workDirectoryName) for datasetNum in range(2,11): fileName = ('/13830_TRAPRNAdamage{}_data.pkl'.format(datasetNum)).split('.')[0] oldPlace = runDirectory+fileName+'.pkl' newPlace = workDirectoryName+fileName+'_VDWR'+r+'.pkl' os.rename(oldPlace,newPlace)