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))