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
Exemple #2
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    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"]
Exemple #3
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# 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)