print("nautilus-focusgrids -- from Sire release version <%s>" %
Sire.__version__)
print("This particular release can be downloaded here: "
"https://github.com/michellab/Sire/releases/tag/v%s" %
Sire.__version__)
must_exit = True
if must_exit:
sys.exit(0)
# If we have been given a CONFIG file, read it now
params = {}
if args.config:
print("Loading configuration information from file %s" % args.config)
params = readParams(args.config)
if args.gridforces:
gridforces = args.gridforces
params["gridforces"] = gridforces
elif "gridforces" in params:
gridforces = params["gridforces"]
else:
gridforces = "grid.forces"
params["gridforces"] = gridforces
if args.R:
R = float(args.R)
params["R"] = R
else:
R = 6
print(Sire.Config.versionString())
must_exit = True
if args.help_config:
OpenMMMD.Parameter.printAll(True)
must_exit = True
if must_exit:
sys.exit(0)
# If we have been given a CONFIG file, read it now
params = {}
if args.config:
print("Loading configuration information from file %s" % args.config)
params = readParams(args.config)
if args.coordinate_file:
coord_file = args.coordinate_file
params["crdfile"] = coord_file
elif "crdfile" in params:
coord_file = params["crdfile"]
else:
coord_file = "system.crd"
params["crdfile"] = coord_file
if args.topology_file:
top_file = args.topology_file
params["topfile"] = top_file
elif "topfile" in params:
top_file = params["topfile"]
# Import the WSRC module that provides all of the code # to run a waterswap simulation from Sire.Tools import WSRC # Import the function used to read the config file from Sire.Tools import readParams import sys params = readParams(sys.argv[1]) WSRC.run(params)