QMOC

hash(trajectory::Trajectory) -> UInt

Returns a hash of the trajectory properties.

adoptedTrajectories()

Returns a vector of all trajectory hashes in the filesystem that are in the metadata.

allTrajectories()

Returns a vector of all trajectory hashes in the filesystem.

archive(sim::Simulation) :: Nothing

Archives all trajectories in a simulation.

archive(traj::Trajectory) :: Nothing

Archives a trajectory by first checking if it is complete and then archiving it.

archivedTrajectories()

Returns a vector of all trajectory hashes in the archive.

backup()

Backs up all metadata and measurements (including the archive) to a folder called "backup" in the data folder.

boolArchived(sim::Simulation) :: Bool

Checks if a simulation is archived, i.e. if all trajectories are archived.

boolArchived(traj::Trajectory) :: Bool

Checks if a trajectory is archived, i.e. if the measurement average is present in the archive.

boolComplete(sim::Simulation) :: Bool

Checks if a simulation is complete, i.e. if all linked trajectories are complete.

boolComplete(traj::Trajectory) :: Bool

Checks if a trajectory is complete, i.e. if all measurements are present. Automatically averages if all measurements are present but no average is found.

cleanup()

Cleans up the filesystem by archiving all trajectories in the metadata and deleting all orphaned trajectories.

countTrajectories(sim::Simulation) :: Int

Counts the number of trajectories in a simulation.

loadMetadata(name::String)

Loads the metadata of a simulation from the filesystem and returns it. If the simulation name cannot be matched, it loads all metadata.

loadMetadata()

Loads all metadata from the filesystem and returns a vector of simulations.

missingTrajectories(simulation::Simulation)

Returns a vector of all trajectories in a simulation that are not complete.

orphanedMeasurements()

Returns a vector of all trajectory hashes in the filesystem that are not in the metadata.

parameter_circle(radius)

Returns the cartesian coordinates of a circle with radius `radius` around the isometric point.

parameter_distance(param)

Returns the distance of a parameter set (px, py, pz) from the isotropic point in the parameter space.

parameter_full(resolution)

Returns a list of rational parameter sets (px, py, pz) filling the whole parameter space.

parameter_line(pointA, pointB, steps)

Returns a list of rational parameter sets (px, py, pz) on a line between pointA and pointB with steps number of points.

parameter_wedge(resolution, mode=:radial)

Returns a list of rational parameter sets (px, py, pz) filling the wedge between the isotropic point and the px=1 point, px=py point. Mode can be either :radial or :linear.

parametric_to_cartesian(params)

Returns the cartesian coordinates of a parameter set (px, py, pz).

readTrajectory(traj::Trajectory) :: Measurement

Reads a trajectory from the archive or from the filesystem. Assumes that the trajectory is complete.

removeTrajectories(sim::Simulation) :: Nothing

Removes all trajectories in a simulation from the filesystem.

standard_lines(resolution)

Returns a list of rational parameter sets (px, py, pz) on the two lines between the isotropic point and the px=1 point, px=py point.

writeAverage(traj::Trajectory) :: nothing

Overwrites a trajectory file containing a measurement series with its average.

writeMetadata(sim::Simulation) :: Nothing

Writes the metadata of a simulation to the filesystem.