#!/usr/local/bin/python # combine final snapshots from multiple NEB dump files into 1 dump file # Syntax: neb2.py dfinal dfile1 dfile2 ... # dfinal = new combined dump file # dfile1, dfile2, ... = NEB output dump files from each replica, # in correct order # for M replicas, final snapshots are renumbered in final file from 1 to M import sys,os from dump import dump if not globals().has_key("argv"): argv = sys.argv if len(argv) < 5: print "Syntax: neb2.py dfinal dfile1 dfile2 ..." sys.exit() dfinal = argv[1] files = argv[2:] if os.path.exists(dfinal): os.remove(dfinal) n = 1 for file in files: one = dump(file) t = one.time() one.tselect.one(t[-1]) one.snaps[-1].time = n one.write(dfinal,1,1) n += 1