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# "Manual" creation of a trajectory using the snapshot generator.
#
from MMTK import *
from MMTK.Proteins import Protein
from MMTK.Trajectory import Trajectory, SnapshotGenerator, TrajectoryOutput
# Construct system
universe = InfiniteUniverse()
universe.protein = Protein('bala1')
# Transformation to be applied between the steps
transformation = Rotation(Vector(0.,0.,1.), 1.*Units.deg)
# Create trajectory
trajectory = Trajectory(universe, "rotation.nc", "w", "A rotating molecule")
# Create the snapshot generator
snapshot = SnapshotGenerator(universe,
actions = [TrajectoryOutput(trajectory,
["all"], 0, None, 1)])
# Perform rotations and write the configurations
snapshot()
for i in range(20):
universe.protein.applyTransformation(transformation)
snapshot()
# Close trajectory
trajectory.close()
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