def test_makefep(self): libs = ["data/qmakefep/3hp.lib", "data/qmakefep/3h2.lib"] fep_file_str = make_fep("data/qmakefep/3hp.qmap", "data/qmakefep/3hp_start.pdb", "oplsaa", [ "data/qmakefep/3hp.prm", ], libs) fep_file_str = re.sub("(\*|\!|#).*", "", fep_file_str) ref_fep = open("data/qmakefep/3hp.fep.tmplt.gen").read() assert fep_file_str == ref_fep
if len(sys.argv) == 1: parser.print_help() sys.exit(1) args = parser.parse_args() for k, v in six.iteritems(vars(args)): if k in ["pdb", "parms", "libs", "qmap"]: for fn in v: if not os.path.lexists(fn): print("File '{}' doesn't exist.".format(fn)) sys.exit(1) try: fepstr = make_fep(args.qmap[0], args.pdb[0], args.forcefield, args.prms, args.libs, ignore_errors=args.ignore_errors) except QMakeFepError as err: print("\nFATAL!\n{}\n".format(err)) sys.exit(1) output_file = args.outfile[0] backup = backup_file(output_file) if backup: print("\n# Backed up '{}' to '{}'".format(output_file, backup)) open(output_file, 'w').write(fepstr) print("Wrote '{}'... ".format(output_file))