'ffplumed': forcefields.InputFFPlumed(),
'ffyaff': forcefields.InputFFYaff(),
'forcecomponent': forces.InputForceComponent(),
'forces': forces.InputForces(),
'atoms': atoms.InputAtoms(),
'beads': beads.InputBeads(),
'prng': prng.InputRandom(),
'normalmodes': normalmodes.InputNormalModes(),
'nmfrequencies': normalmodes.InputNMFrequencies(),
'init_file': initializer.InputInitFile(),
'init_pos': initializer.InputInitPositions(),
'init_mom': initializer.InputInitMomenta(),
'init_lab': initializer.InputInitLabels(),
'init_mass': initializer.InputInitMasses(),
'init_vel': initializer.InputInitVelocities(),
'init_cell': initializer.InputInitCell(),
'init_therm': initializer.InputInitThermo(),
'initializer': initializer.InputInitializer(),
'output': outputs.InputOutputs(),
'properties': outputs.InputProperties(),
'checkpoint': outputs.InputCheckpoint(),
'trajectory': outputs.InputTrajectory()
}
usage = "usage: python %prog [options]"
parser = OptionParser(usage=usage)
parser.add_option("-x",
action="store_true",
dest="xml",
default=False,
help="write an xml help file")
"ffyaff": forcefields.InputFFYaff(),
"ffsgdml": forcefields.InputFFsGDML(),
"forcecomponent": forces.InputForceComponent(),
"forces": forces.InputForces(),
"atoms": atoms.InputAtoms(),
"beads": beads.InputBeads(),
"prng": prng.InputRandom(),
"normalmodes": normalmodes.InputNormalModes(),
"nmfrequencies": normalmodes.InputNMFrequencies(),
"init_file": initializer.InputInitFile(),
"init_pos": initializer.InputInitPositions(),
"init_mom": initializer.InputInitMomenta(),
"init_lab": initializer.InputInitLabels(),
"init_mass": initializer.InputInitMasses(),
"init_vel": initializer.InputInitVelocities(),
"init_cell": initializer.InputInitCell(),
"init_therm": initializer.InputInitThermo(),
"initializer": initializer.InputInitializer(),
"output": outputs.InputOutputs(),
"properties": outputs.InputProperties(),
"checkpoint": outputs.InputCheckpoint(),
"trajectory": outputs.InputTrajectory(),
}
usage = "usage: python %prog [options]"
parser = OptionParser(usage=usage)
parser.add_option(
"-x", action="store_true", dest="xml", default=False, help="write an xml help file"
)
parser.add_option(
"-l",